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PARP

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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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4

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2

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untitled.cdx

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (6)
6

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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
csChFnd80/08181710342D

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>  <Mol_ID> (7)
7

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

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Recentin

>  <Target> (7)
VEGFR, Flt

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

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

$$$$
CI1040.cdx
csChFnd80/08181710342D

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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

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Dasatinib.cdx
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Dasatinib (BMS-354825)

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Sprycel

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

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Free Base

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

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

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3.439

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3

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Dasatinib.cdx

$$$$

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>  <Mol_ID> (10)
10

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

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S1018

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CHIR-258

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c-Kit, FGFR, Flt, VEGFR, PDGFR

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Citrate

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http://www.selleckchem.com/products/CHIR-258.html

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

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1.781

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2

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3

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2

$$$$
untitled.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (11)
11

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

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ZD-1839

>  <Target> (11)
EGFR

>  <Form> (11)
Free Base

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184475-35-2

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$$$$
untitled.cdx
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Bcl-2 

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Free Base

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852808-04-9

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$$$$
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796967-16-3

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

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C21H23N3O2

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349.42622

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Panobinostat (LBH589)

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S1030

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N/A

>  <Target> (18)
HDAC

>  <Form> (18)
Free Base

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

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

>  <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
csChFnd80/08181710342D

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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
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C28H22F3N7O

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

>  <Catalog Number> (20)
S1033

>  <Synonyms> (20)
Tasigna

>  <Target> (20)
Bcr-Abl

>  <Form> (20)
Free Base

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

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

>  <ALogP> (20)
5.084

>  <HBA_Count> (20)
5

>  <HBD_Count> (20)
2

>  <Num_RotatableBonds> (20)
7

>  <Name> (20)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08181710342D

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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

>  <CAS Number> (21)
635702-64-6

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untitled.cdx

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>  <Mol_ID> (22)
22

>  <Formula> (22)
C16H14F3IN2O4

>  <MolWeight> (22)
482.1930396

>  <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

$$$$
Dimesna.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (23)
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>  <Formula> (23)
C4H8Na2O6S4

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Dimesna

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S1201

>  <Synonyms> (23)
BNP7787, Tavocept, BioNumerik

>  <Target> (23)
Others

>  <Form> (23)
Disodium salt

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

>  <CAS Number> (23)
16208-51-8

>  <ALogP> (23)
-4.295

>  <HBA_Count> (23)
0

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0

>  <Num_RotatableBonds> (23)
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>  <Name> (23)
Dimesna.cdx

$$$$
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csChFnd80/08181710342D

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24

>  <Formula> (24)
C19H16N4O3

>  <MolWeight> (24)
348.35534

>  <Item Name> (24)
PI-103

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S1038

>  <Synonyms> (24)
N/A

>  <Target> (24)
DNA-PK, PI3K, mTOR

>  <Form> (24)
Free Base

>  <URL> (24)
http://www.selleckchem.com/products/PI-103.html

>  <CAS Number> (24)
371935-74-9

>  <ALogP> (24)
2.798

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5

>  <HBD_Count> (24)
1

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2

>  <Name> (24)
1.cdx

$$$$
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csChFnd80/08181710342D

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25

>  <Formula> (25)
C5H6ClNO5RRu

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>  <Item Name> (25)
CORM-3

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S7448

>  <Synonyms> (25)
N/A

>  <Target> (25)
Immunology & Inflammation related

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Complex

>  <URL> (25)
http://www.selleckchem.com/products/corm-3.html

>  <CAS Number> (25)
475473-26-8

>  <ALogP> (25)
-0.104

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5

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1

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3

>  <Name> (25)
S7448.cdx

$$$$
RAPAMYCIN.cdx
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 40 44  1  6  0  0  0
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M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C51H79NO13

>  <MolWeight> (26)
914.17186

>  <Item Name> (26)
Rapamycin (Sirolimus)

>  <Catalog Number> (26)
S1039

>  <Synonyms> (26)
N/A

>  <Target> (26)
mTOR

>  <Form> (26)
Free Base

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

>  <CAS Number> (26)
53123-88-9

>  <ALogP> (26)
6.295

>  <HBA_Count> (26)
10

>  <HBD_Count> (26)
2

>  <Num_RotatableBonds> (26)
6

>  <Name> (26)
RAPAMYCIN.cdx

$$$$

csChFnd80/08181710342D

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 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C28H24ClF3N4O6S

>  <MolWeight> (27)
637.0265696

>  <Item Name> (27)
Sorafenib Tosylate

>  <Catalog Number> (27)
S1040

>  <Synonyms> (27)
Bay 43-9006

>  <Target> (27)
VEGFR, PDGFR, Raf

>  <Form> (27)
Tosylate

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

>  <CAS Number> (27)
475207-59-1

>  <ALogP> (27)
5.824

>  <HBA_Count> (27)
4

>  <HBD_Count> (27)
3

>  <Num_RotatableBonds> (27)
7

$$$$

csChFnd80/08181710342D

 38 39  0  0  0  0  0  0  0  0999 V2000
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 30 31  1  0  0  0  0
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 35 37  2  0  0  0  0
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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C26H33FN4O7

>  <MolWeight> (28)
532.5612232

>  <Item Name> (28)
Sunitinib Malate (Sutent)

>  <Catalog Number> (28)
S1042

>  <Synonyms> (28)
SU-11248

>  <Target> (28)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (28)
Malate

>  <URL> (28)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

>  <CAS Number> (28)
341031-54-7

>  <ALogP> (28)
-1.049

>  <HBA_Count> (28)
4

>  <HBD_Count> (28)
4

>  <Num_RotatableBonds> (28)
10

$$$$
Trichostatin A.cdx
csChFnd80/08181710342D

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    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> (29)
29

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C17H22N2O3

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>  <Catalog Number> (29)
S1045

>  <Synonyms> (29)
TSA

>  <Target> (29)
HDAC

>  <Form> (29)
Free Base

>  <URL> (29)
http://www.selleckchem.com/products/Trichostatin-A.html

>  <CAS Number> (29)
58880-19-6

>  <ALogP> (29)
2.772

>  <HBA_Count> (29)
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Trichostatin A.cdx

$$$$
untitled.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C22H24BrFN4O2

>  <MolWeight> (30)
475.3539632

>  <Item Name> (30)
Vandetanib (ZD6474)

>  <Catalog Number> (30)
S1046

>  <Synonyms> (30)
ZD6474

>  <Target> (30)
VEGFR

>  <Form> (30)
Free Base

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

>  <CAS Number> (30)
443913-73-3

>  <ALogP> (30)
5.087

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1

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untitled.cdx

$$$$
vorinostat.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C14H20N2O3

>  <MolWeight> (31)
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Vorinostat (SAHA, MK0683)

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S1047

>  <Synonyms> (31)
Zolinza, MK-0683

>  <Target> (31)
HDAC

>  <Form> (31)
Free Base

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

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

>  <ALogP> (31)
2.005

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2

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2

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8

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vorinostat.cdx

$$$$
untitled.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (32)
32

>  <Formula> (32)
C23H28N8OS

>  <MolWeight> (32)
464.58642

>  <Item Name> (32)
VX-680 (MK-0457, Tozasertib)

>  <Catalog Number> (32)
S1048

>  <Synonyms> (32)
N/A

>  <Target> (32)
Aurora Kinase

>  <Form> (32)
Free Base

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

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

>  <ALogP> (32)
4.445

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4

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3

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>  <Name> (32)
untitled.cdx

$$$$
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csChFnd80/08181710342D

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>  <Mol_ID> (33)
33

>  <Formula> (33)
C14H23Cl2N3O

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Y-27632 2HCl

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S1049

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N/A

>  <Target> (33)
ROCK

>  <Form> (33)
Dihydrochloride

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

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

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34

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C19H20N4O2S2

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400.5177

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Elesclomol (STA-4783)

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S1052

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STA-4783

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HSP

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Free Base

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

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

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2.885

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2

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2

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untitled.cdx

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untitled.cdx
csChFnd80/08181710342D

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35

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C21H20N4O3

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376.4085

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Entinostat (MS-275, SNDX-275)

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S1053

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SNDX-275

>  <Target> (35)
HDAC

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Free Base

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http://www.selleckchem.com/products/MS-275.html

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209783-80-2

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2.071

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4

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3

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7

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untitled.cdx

$$$$
untitled.cdx
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36

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Enzastaurin (LY317615)

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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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3

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untitled.cdx

$$$$
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Obatoclax mesylate (GX15-070)

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S1057

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N/A

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Bcl-2

>  <Form> (37)
Mesylate

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

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803712-79-0

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1.cdx

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PARP

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AZD2281.cdx

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Mdm2

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nutlin-3.cdx

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untitled.cdx
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40

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c-Kit, PDGFR, FGFR, FAK

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49

>  <Formula> (49)
C28H30ClN5O4S

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568.0869

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SU11274

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S1080

>  <Synonyms> (49)
PKI-SU11274

>  <Target> (49)
c-Met

>  <Form> (49)
Free Base

>  <URL> (49)
http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (49)
658084-23-2

>  <ALogP> (49)
3.477

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4

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2

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untitled.cdx

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>  <Mol_ID> (50)
50

>  <Formula> (50)
C19H14Cl2N2O3S

>  <MolWeight> (50)
421.29706

>  <Item Name> (50)
Vismodegib (GDC-0449)

>  <Catalog Number> (50)
S1082

>  <Synonyms> (50)
N/A

>  <Target> (50)
Hedgehog, P-gp

>  <Form> (50)
Free Base

>  <URL> (50)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (50)
879085-55-9

>  <ALogP> (50)
4.265

>  <HBA_Count> (50)
4

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1

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4

>  <Name> (50)
untitled.cdx

$$$$
Brivanib.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (51)
51

>  <Formula> (51)
C19H19FN4O3

>  <MolWeight> (51)
370.3775632

>  <Item Name> (51)
Brivanib (BMS-540215)

>  <Catalog Number> (51)
S1084

>  <Synonyms> (51)
N/A

>  <Target> (51)
VEGFR, FGFR

>  <Form> (51)
Free Base

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

>  <CAS Number> (51)
649735-46-6

>  <ALogP> (51)
3.481

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4

>  <HBD_Count> (51)
2

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5

>  <Name> (51)
Brivanib.cdx

$$$$
untitled.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (52)
52

>  <Formula> (52)
C15H14N2O4S

>  <MolWeight> (52)
318.34766

>  <Item Name> (52)
Belinostat (PXD101)

>  <Catalog Number> (52)
S1085

>  <Synonyms> (52)
N/A

>  <Target> (52)
HDAC

>  <Form> (52)
Free Base

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

>  <CAS Number> (52)
414864-00-9

>  <ALogP> (52)
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3

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2

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>  <Name> (52)
untitled.cdx

$$$$
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csChFnd80/08181710342D

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>  <Mol_ID> (53)
53

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C7H5IN2O3

>  <MolWeight> (53)
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>  <Item Name> (53)
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SAR240550

>  <Target> (53)
PARP

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Free Base

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HDAC

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404951-53-7

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N/A

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Sirtuin

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1001645-58-4

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(CP358774, NSC 718781) HCl

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EGFR

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PARP

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ino-1001.cdx

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>  <Mol_ID> (81)
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Alisertib

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Aurora Kinase

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Androgen Receptor

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M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C22H24FN5O4

>  <MolWeight> (87)
441.4554632

>  <Item Name> (87)
Brivanib alaninate (BMS-582664)

>  <Catalog Number> (87)
S1138

>  <Synonyms> (87)
N/A

>  <Target> (87)
VEGFR, FGFR

>  <Form> (87)
Alaninate

>  <URL> (87)
http://www.selleckchem.com/products/Brivanib-alaninate.html

>  <CAS Number> (87)
649735-63-7

>  <ALogP> (87)
3.383

>  <HBA_Count> (87)
6

>  <HBD_Count> (87)
2

>  <Num_RotatableBonds> (87)
8

$$$$
17-DMAG.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C32H49ClN4O8

>  <MolWeight> (88)
653.20646

>  <Item Name> (88)
17-DMAG HCl (Alvespimycin)

>  <Catalog Number> (88)
S1142

>  <Synonyms> (88)
NSC 707545

>  <Target> (88)
HSP

>  <Form> (88)
Hydrochloride

>  <URL> (88)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

>  <CAS Number> (88)
467214-21-7

>  <ALogP> (88)
2.428

>  <HBA_Count> (88)
7

>  <HBD_Count> (88)
4

>  <Num_RotatableBonds> (88)
8

>  <Name> (88)
17-DMAG.cdx

$$$$
AG-490.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C17H14N2O3

>  <MolWeight> (89)
294.30466

>  <Item Name> (89)
AG-490 (Tyrphostin B42)

>  <Catalog Number> (89)
S1143

>  <Synonyms> (89)
N/A

>  <Target> (89)
JAK, EGFR

>  <Form> (89)
Free Base

>  <URL> (89)
http://www.selleckchem.com/products/AG-490.html

>  <CAS Number> (89)
133550-30-8

>  <ALogP> (89)
2.444

>  <HBA_Count> (89)
1

>  <HBD_Count> (89)
3

>  <Num_RotatableBonds> (89)
4

>  <Name> (89)
AG-490.cdx

$$$$
VX770.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (90)
90

>  <Formula> (90)
C24H28N2O3

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BAY 73-4506

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c-Kit, Raf, VEGFR

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755037-03-7

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EGFR

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wz8040.cdx

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XAV-939.cdx
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Wnt/beta-catenin

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XAV-939.cdx

$$$$
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Flt, Aurora Kinase, VEGFR

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http://www.selleckchem.com/products/ENMD-2076.html

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ENMD-2076.cdx

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   12.6655    8.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  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
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
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 18 16  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
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  1 34  1  6  0  0  0
 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C35H46FN5O9S

>  <MolWeight> (114)
731.8312432

>  <Item Name> (114)
Danoprevir (ITMN-191)

>  <Catalog Number> (114)
S1183

>  <Synonyms> (114)
RG7227, ITMN-191, RO5190591

>  <Target> (114)
Proteasome, HCV Protease

>  <Form> (114)
Free Base

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

>  <CAS Number> (114)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <ALogP> (114)
2.922

>  <HBA_Count> (114)
9

>  <HBD_Count> (114)
3

>  <Num_RotatableBonds> (114)
8

>  <Name> (114)
Danoprevir (RG7227,ITMN-191,RO5190591).cdx

$$$$
Ritonavir.cdx
csChFnd80/08181710342D

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 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C37H48N6O5S2

>  <MolWeight> (115)
720.94422

>  <Item Name> (115)
Ritonavir

>  <Catalog Number> (115)
S1185

>  <Synonyms> (115)
Norvir, Norvir Softgel

>  <Target> (115)
HIV Protease

>  <Form> (115)
Free Base

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

>  <CAS Number> (115)
155213-67-5

>  <ALogP> (115)
4.978

>  <HBA_Count> (115)
6

>  <HBD_Count> (115)
4

>  <Num_RotatableBonds> (115)
18

>  <Name> (115)
Ritonavir.cdx

$$$$
Ostarine(MK-2866).cdx
csChFnd80/08181710342D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.6995    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> (116)
116

>  <Formula> (116)
C19H14F3N3O3

>  <MolWeight> (116)
389.3279696

>  <Item Name> (116)
MK-2866 (GTx-024)

>  <Catalog Number> (116)
S1174

>  <Synonyms> (116)
GTx-024, MK-2866

>  <Target> (116)
Androgen Receptor

>  <Form> (116)
Free Base

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

>  <CAS Number> (116)
841205-47-8

>  <ALogP> (116)
3.057

>  <HBA_Count> (116)
2

>  <HBD_Count> (116)
1

>  <Num_RotatableBonds> (116)
6

>  <Name> (116)
Ostarine(MK-2866).cdx

$$$$
BIBR1532.cdx
csChFnd80/08181710342D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (117)
117

>  <Formula> (117)
C21H17NO3

>  <MolWeight> (117)
331.36458

>  <Item Name> (117)
BIBR1532

>  <Catalog Number> (117)
S1186

>  <Synonyms> (117)
N/A

>  <Target> (117)
Telomerase

>  <Form> (117)
Free Base

>  <URL> (117)
http://www.selleckchem.com/products/BIBR1532.html

>  <CAS Number> (117)
321674-73-1

>  <ALogP> (117)
4.067

>  <HBA_Count> (117)
2

>  <HBD_Count> (117)
1

>  <Num_RotatableBonds> (117)
4

>  <Name> (117)
BIBR1532.cdx

$$$$
Anastrozole.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C17H19N5

>  <MolWeight> (118)
293.36626

>  <Item Name> (118)
Anastrozole

>  <Catalog Number> (118)
S1188

>  <Synonyms> (118)
Arimidex

>  <Target> (118)
Aromatase

>  <Form> (118)
Free Base

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

>  <CAS Number> (118)
120511-73-1

>  <ALogP> (118)
2.965

>  <HBA_Count> (118)
2

>  <HBD_Count> (118)
0

>  <Num_RotatableBonds> (118)
4

>  <Name> (118)
Anastrozole.cdx

$$$$
Aprepitant.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C23H21F7N4O3

>  <MolWeight> (119)
534.4266624

>  <Item Name> (119)
Aprepitant (MK-0869)

>  <Catalog Number> (119)
S1189

>  <Synonyms> (119)
MK-0869, MK-869, L-754030, Emend

>  <Target> (119)
Substance P

>  <Form> (119)
Free Base

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

>  <CAS Number> (119)
170729-80-3

>  <ALogP> (119)
4.635

>  <HBA_Count> (119)
4

>  <HBD_Count> (119)
2

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8

>  <Name> (119)
Aprepitant.cdx

$$$$
bicalutamide.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (120)
120

>  <Formula> (120)
C18H14F4N2O4S

>  <MolWeight> (120)
430.3733728

>  <Item Name> (120)
Bicalutamide (Casodex)

>  <Catalog Number> (120)
S1190

>  <Synonyms> (120)
N/A

>  <Target> (120)
Androgen Receptor, P450

>  <Form> (120)
Free Base

>  <URL> (120)
http://www.selleckchem.com/products/Bicalutamide(Casodex).html

>  <CAS Number> (120)
90357-06-5

>  <ALogP> (120)
2.926

>  <HBA_Count> (120)
3

>  <HBD_Count> (120)
1

>  <Num_RotatableBonds> (120)
6

>  <Name> (120)
bicalutamide.cdx

$$$$
Fulvestrant.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (121)
121

>  <Formula> (121)
C32H47F5O3S

>  <MolWeight> (121)
606.770796

>  <Item Name> (121)
Fulvestrant (Faslodex)

>  <Catalog Number> (121)
S1191

>  <Synonyms> (121)
N/A

>  <Target> (121)
Estrogen/progestogen Receptor

>  <Form> (121)
Free Base

>  <URL> (121)
http://www.selleckchem.com/products/Fulvestrant.html

>  <CAS Number> (121)
129453-61-8

>  <ALogP> (121)
8.437

>  <HBA_Count> (121)
1

>  <HBD_Count> (121)
2

>  <Num_RotatableBonds> (121)
15

>  <Name> (121)
Fulvestrant.cdx

$$$$
Raltitrexed.cdx
csChFnd80/08181710342D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (122)
122

>  <Formula> (122)
C21H22N4O6S

>  <MolWeight> (122)
458.48758

>  <Item Name> (122)
Raltitrexed (Tomudex)

>  <Catalog Number> (122)
S1192

>  <Synonyms> (122)
N/A

>  <Target> (122)
DNA/RNA Synthesis

>  <Form> (122)
Free Base

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

>  <CAS Number> (122)
112887-68-0

>  <ALogP> (122)
1.528

>  <HBA_Count> (122)
5

>  <HBD_Count> (122)
2

>  <Num_RotatableBonds> (122)
9

>  <Name> (122)
Raltitrexed.cdx

$$$$
S119401 CUDC-101.cdx
csChFnd80/08181710342D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (123)
123

>  <Formula> (123)
C24H26N4O4

>  <MolWeight> (123)
434.48764

>  <Item Name> (123)
CUDC-101

>  <Catalog Number> (123)
S1194

>  <Synonyms> (123)
N/A

>  <Target> (123)
HDAC, EGFR, HER2

>  <Form> (123)
Free Base

>  <URL> (123)
http://www.selleckchem.com/products/CUDC-101.html

>  <CAS Number> (123)
1012054-59-9

>  <ALogP> (123)
5.376

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5

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2

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11

>  <Name> (123)
S119401 CUDC-101.cdx

$$$$
Exemestane.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (124)
124

>  <Formula> (124)
C20H24O2

>  <MolWeight> (124)
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>  <Item Name> (124)
Exemestane

>  <Catalog Number> (124)
S1196

>  <Synonyms> (124)
Aromasin

>  <Target> (124)
Aromatase

>  <Form> (124)
Free Base

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

>  <CAS Number> (124)
107868-30-4

>  <ALogP> (124)
3.606

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2

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0

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0

>  <Name> (124)
Exemestane.cdx

$$$$
Irinotecan.cdx
csChFnd80/08181710342D

 43 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C33H38N4O6

>  <MolWeight> (125)
586.67802

>  <Item Name> (125)
Irinotecan

>  <Catalog Number> (125)
S1198

>  <Synonyms> (125)
Camptosar, Campto

>  <Target> (125)
Topoisomerase

>  <Form> (125)
Free Base

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

>  <CAS Number> (125)
97682-44-5

>  <ALogP> (125)
3.686

>  <HBA_Count> (125)
6

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0

>  <Num_RotatableBonds> (125)
5

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Irinotecan.cdx

$$$$
Cladribine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (126)
126

>  <Formula> (126)
C10H12ClN5O3

>  <MolWeight> (126)
285.68698

>  <Item Name> (126)
Cladribine

>  <Catalog Number> (126)
S1199

>  <Synonyms> (126)
Leustatin

>  <Target> (126)
DNA/RNA Synthesis

>  <Form> (126)
Free Base

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

>  <CAS Number> (126)
4291-63-8

>  <ALogP> (126)
-0.259

>  <HBA_Count> (126)
4

>  <HBD_Count> (126)
3

>  <Num_RotatableBonds> (126)
2

>  <Name> (126)
Cladribine.cdx

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/08181710342D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (127)
127

>  <Formula> (127)
C8H12N4O4

>  <MolWeight> (127)
228.20528

>  <Item Name> (127)
Decitabine

>  <Catalog Number> (127)
S1200

>  <Synonyms> (127)
Dacogen

>  <Target> (127)
DNA/RNA Synthesis

>  <Form> (127)
Free Base

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

>  <CAS Number> (127)
2353-33-5

>  <ALogP> (127)
-1.093

>  <HBA_Count> (127)
4

>  <HBD_Count> (127)
3

>  <Num_RotatableBonds> (127)
2

>  <Name> (127)
decitabine (2¡ä-deoxy-5-azacytidine).cdx

$$$$
Dutasteride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (128)
128

>  <Formula> (128)
C27H30F6N2O2

>  <MolWeight> (128)
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>  <Item Name> (128)
Dutasteride

>  <Catalog Number> (128)
S1202

>  <Synonyms> (128)
Avodart

>  <Target> (128)
5-alpha Reductase

>  <Form> (128)
Free Base

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

>  <CAS Number> (128)
164656-23-9

>  <ALogP> (128)
5.703

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2

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2

>  <Num_RotatableBonds> (128)
4

>  <Name> (128)
Dutasteride.cdx

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/08181710342D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C16H15BrClN5O4S

>  <MolWeight> (129)
488.7434

>  <Item Name> (129)
PIK-75

>  <Catalog Number> (129)
S1205

>  <Synonyms> (129)
N/A

>  <Target> (129)
PI3K, DNA-PK

>  <Form> (129)
Hydrochloride

>  <URL> (129)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

>  <CAS Number> (129)
372196-77-5

>  <ALogP> (129)
3.272

>  <HBA_Count> (129)
4

>  <HBD_Count> (129)
0

>  <Num_RotatableBonds> (129)
5

>  <Name> (129)
PIK-75 Hydrochloride.cdx

$$$$
AV-951.cdx
csChFnd80/08181710342D

 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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   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C22H19ClN4O5

>  <MolWeight> (130)
454.86306

>  <Item Name> (130)
Tivozanib (AV-951)

>  <Catalog Number> (130)
S1207

>  <Synonyms> (130)
N/A

>  <Target> (130)
VEGFR, c-Kit, PDGFR

>  <Form> (130)
Free Base

>  <URL> (130)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (130)
475108-18-0

>  <ALogP> (130)
4.039

>  <HBA_Count> (130)
7

>  <HBD_Count> (130)
2

>  <Num_RotatableBonds> (130)
6

>  <Name> (130)
AV-951.cdx

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/08181710342D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C27H30ClNO11

>  <MolWeight> (131)
579.9802

>  <Item Name> (131)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (131)
S1208

>  <Synonyms> (131)
N/A

>  <Target> (131)
Topoisomerase

>  <Form> (131)
Hydrochloride

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

>  <CAS Number> (131)
25316-40-9

>  <ALogP> (131)
0.338

>  <HBA_Count> (131)
6

>  <HBD_Count> (131)
5

>  <Num_RotatableBonds> (131)
5

>  <Name> (131)
Adriamycin (Doxorubicin Hydrochloride).cdx

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/08181710342D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C4H3FN2O2

>  <MolWeight> (132)
130.0772232

>  <Item Name> (132)
Adrucil (Fluorouracil)

>  <Catalog Number> (132)
S1209

>  <Synonyms> (132)
5-FU, Carac, Efudex, Fluoroplex

>  <Target> (132)
DNA/RNA Synthesis

>  <Form> (132)
Free Base

>  <URL> (132)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

>  <CAS Number> (132)
51-21-8

>  <ALogP> (132)
-1.102

>  <HBA_Count> (132)
2

>  <HBD_Count> (132)
2

>  <Num_RotatableBonds> (132)
0

>  <Name> (132)
Adrucil (Fluorouracil).cdx

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/08181710342D

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   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2119    4.9122    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  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
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 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
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 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C20H22N8O5

>  <MolWeight> (133)
454.43928

>  <Item Name> (133)
Abitrexate (Methotrexate)

>  <Catalog Number> (133)
S1210

>  <Synonyms> (133)
Methotrexate, Rheumatrex, Trexall

>  <Target> (133)
DHFR

>  <Form> (133)
Free Base

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

>  <CAS Number> (133)
59-05-2

>  <ALogP> (133)
0.114

>  <HBA_Count> (133)
7

>  <HBD_Count> (133)
3

>  <Num_RotatableBonds> (133)
9

>  <Name> (133)
Abitrexate (Methotrexate).cdx

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/08181710342D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (134)
134

>  <Formula> (134)
C16H22Cl3N3O2

>  <MolWeight> (134)
394.72378

>  <Item Name> (134)
Bendamustine HCL

>  <Catalog Number> (134)
S1212

>  <Synonyms> (134)
Ribomustin, Treanda, SDX-105

>  <Target> (134)
DNA/RNA Synthesis

>  <Form> (134)
Hydrochloride

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

>  <CAS Number> (134)
3543-75-7

>  <ALogP> (134)
3.988

>  <HBA_Count> (134)
2

>  <HBD_Count> (134)
0

>  <Num_RotatableBonds> (134)
9

>  <Name> (134)
Bendamustine Hydrochloride.cdx

$$$$
Arranon (Nelarabine).cdx
csChFnd80/08181710342D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  6  0  0  0
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M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C11H15N5O5

>  <MolWeight> (135)
297.2673

>  <Item Name> (135)
Nelarabine (Arranon)

>  <Catalog Number> (135)
S1213

>  <Synonyms> (135)
Arranon

>  <Target> (135)
DNA/RNA Synthesis

>  <Form> (135)
Free Base

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

>  <CAS Number> (135)
121032-29-9

>  <ALogP> (135)
-1.376

>  <HBA_Count> (135)
5

>  <HBD_Count> (135)
4

>  <Num_RotatableBonds> (135)
3

>  <Name> (135)
Arranon (Nelarabine).cdx

$$$$
Bleomycin sulfate.cdx
csChFnd80/08181710342D

102106  0  0  0  0  0  0  0  0999 V2000
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Bleomycin sulfate

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S1214

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Blenoxane

>  <Target> (136)
DNA/RNA Synthesis

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Sulfate

>  <URL> (136)
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9041-93-4

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$$$$
Clofarabine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (137)
137

>  <Formula> (137)
C10H11ClFN5O3

>  <MolWeight> (137)
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Clofarabine

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S1218

>  <Synonyms> (137)
Clolar, Evoltra

>  <Target> (137)
DNA/RNA Synthesis

>  <Form> (137)
Free Base

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

>  <CAS Number> (137)
123318-82-1

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Clofarabine.cdx

$$$$
OSI-930.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (138)
138

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C22H16F3N3O2S

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443.4415496

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OSI-930

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S1220

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N/A

>  <Target> (138)
c-Kit, VEGFR

>  <Form> (138)
Free Base

>  <URL> (138)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (138)
728033-96-3

>  <ALogP> (138)
6.266

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3

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2

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>  <Name> (138)
OSI-930.cdx

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (139)
139

>  <Formula> (139)
C11H17ClN4O4

>  <MolWeight> (139)
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>  <Item Name> (139)
Dexrazoxane Hydrochloride

>  <Catalog Number> (139)
S1222

>  <Synonyms> (139)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (139)
Others

>  <Form> (139)
Hydrochloride

>  <URL> (139)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

>  <CAS Number> (139)
149003-01-0

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-1.722

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4

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2

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>  <Name> (139)
Dexrazoxane Hydrochloride.cdx

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/08181710342D

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   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C27H30ClNO11

>  <MolWeight> (140)
579.9802

>  <Item Name> (140)
Epirubicin Hydrochloride

>  <Catalog Number> (140)
S1223

>  <Synonyms> (140)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (140)
Topoisomerase

>  <Form> (140)
Hydrochloride

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

>  <CAS Number> (140)
56390-09-1

>  <ALogP> (140)
0.338

>  <HBA_Count> (140)
6

>  <HBD_Count> (140)
5

>  <Num_RotatableBonds> (140)
5

>  <Name> (140)
Ellence (Epirubicin Hydrochloride).cdx

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/08181710342D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C8H14N2O4Pt

>  <MolWeight> (141)
397.28576

>  <Item Name> (141)
Oxaliplatin (Eloxatin)

>  <Catalog Number> (141)
S1224

>  <Synonyms> (141)
Eloxatin

>  <Target> (141)
DNA/RNA Synthesis

>  <Form> (141)
Free Base

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

>  <CAS Number> (141)
61825-94-3

>  <ALogP> (141)
-3.423

>  <HBA_Count> (141)
0

>  <HBD_Count> (141)
2

>  <Num_RotatableBonds> (141)
1

>  <Name> (141)
Eloxatin (Oxaliplatin).cdx

$$$$
Etoposide.cdx
csChFnd80/08181710342D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16  2  1  0  0  0  0
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  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 32 38  1  6  0  0  0
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 36 40  1  1  0  0  0
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 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C29H32O13

>  <MolWeight> (142)
588.55658

>  <Item Name> (142)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (142)
S1225

>  <Synonyms> (142)
Vepesid

>  <Target> (142)
Topoisomerase

>  <Form> (142)
Free Base

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

>  <CAS Number> (142)
33419-42-0

>  <ALogP> (142)
0.935

>  <HBA_Count> (142)
10

>  <HBD_Count> (142)
3

>  <Num_RotatableBonds> (142)
5

>  <Name> (142)
Etoposide.cdx

$$$$
KU-0063794.cdx
csChFnd80/08181710342D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C25H31N5O4

>  <MolWeight> (143)
465.54474

>  <Item Name> (143)
Ku-0063794

>  <Catalog Number> (143)
S1226

>  <Synonyms> (143)
N/A

>  <Target> (143)
mTOR

>  <Form> (143)
Free Base

>  <URL> (143)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (143)
938440-64-3

>  <ALogP> (143)
3.274

>  <HBA_Count> (143)
6

>  <HBD_Count> (143)
1

>  <Num_RotatableBonds> (143)
5

>  <Name> (143)
KU-0063794.cdx

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/08181710342D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C28H28ClNO4S

>  <MolWeight> (144)
510.04422

>  <Item Name> (144)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (144)
S1227

>  <Synonyms> (144)
Raloxifene Hydrochloride, keoxifene

>  <Target> (144)
Estrogen/progestogen Receptor

>  <Form> (144)
Hydrochloride

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

>  <CAS Number> (144)
82640-04-8

>  <ALogP> (144)
6.843

>  <HBA_Count> (144)
2

>  <HBD_Count> (144)
2

>  <Num_RotatableBonds> (144)
7

>  <Name> (144)
Evista (Raloxifene Hydrochloride).cdx

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/08181710342D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C10H13FN5O7P

>  <MolWeight> (145)
365.2116842

>  <Item Name> (145)
Fludarabine Phosphate (Fludara)

>  <Catalog Number> (145)
S1229

>  <Synonyms> (145)
N/A

>  <Target> (145)
DNA/RNA Synthesis

>  <Form> (145)
Phosphate

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

>  <CAS Number> (145)
75607-67-9

>  <ALogP> (145)
-1.384

>  <HBA_Count> (145)
5

>  <HBD_Count> (145)
3

>  <Num_RotatableBonds> (145)
4

>  <Name> (145)
Fludara (Fludarabine Phosphate).cdx

$$$$
Topotecan.cdx
csChFnd80/08181710342D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C23H24ClN3O5

>  <MolWeight> (146)
457.90676

>  <Item Name> (146)
Topotecan HCl

>  <Catalog Number> (146)
S1231

>  <Synonyms> (146)
Hycamtin, NSC 609699

>  <Target> (146)
Topoisomerase

>  <Form> (146)
Hydrochloride

>  <URL> (146)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

>  <CAS Number> (146)
119413-54-6

>  <ALogP> (146)
1.959

>  <HBA_Count> (146)
4

>  <HBD_Count> (146)
1

>  <Num_RotatableBonds> (146)
3

>  <Name> (146)
Topotecan.cdx

$$$$
2-Methoxyestradiol.cdx
csChFnd80/08181710342D

 25 28  0  0  0  0  0  0  0  0999 V2000
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2-ME2

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HIF

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Free Base

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362-07-2

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$$$$
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148

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Letrozole

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Femara, Piroxicam

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Aromatase

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Free Base

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Letrozole.cdx

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csChFnd80/08181710342D

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S1237

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Methazolastone, Temodar, Temodal

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DNA/RNA Synthesis

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csChFnd80/08181710342D

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>  <Mol_ID> (150)
150

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Agomelatine

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S1243

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Valdoxan, Melitor, Thymanax

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5-HT Receptor

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Free Base

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c-Met, c-Kit, PDGFR, Flt, c-RET

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Dehydrogenase

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CDK, Aurora Kinase

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Free Base

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443797-96-4

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JNJ-7706621.cdx

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csChFnd80/08181710342D

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MDV3100.cdx

$$$$
Dienogest.cdx
csChFnd80/08181710342D

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Estrogen/progestogen Receptor

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nepafenac.cdx
csChFnd80/08181710342D

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COX

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M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C37H42F2N8O4

>  <MolWeight> (157)
700.7773864

>  <Item Name> (157)
Posaconazole

>  <Catalog Number> (157)
S1257

>  <Synonyms> (157)
Noxafil

>  <Target> (157)
P450 (e.g. CYP17)

>  <Form> (157)
Free Base

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

>  <CAS Number> (157)
171228-49-2

>  <ALogP> (157)
5.096

>  <HBA_Count> (157)
6

>  <HBD_Count> (157)
1

>  <Num_RotatableBonds> (157)
12

>  <Name> (157)
Posaconazole.cdx

$$$$
prasugrel.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C20H20FNO3S

>  <MolWeight> (158)
373.4411032

>  <Item Name> (158)
Prasugrel (Effient)

>  <Catalog Number> (158)
S1258

>  <Synonyms> (158)
Effient, Efient, Prasita

>  <Target> (158)
P2 Receptor

>  <Form> (158)
Free Base

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

>  <CAS Number> (158)
150322-43-3

>  <ALogP> (158)
3.801

>  <HBA_Count> (158)
3

>  <HBD_Count> (158)
0

>  <Num_RotatableBonds> (158)
6

>  <Name> (158)
prasugrel.cdx

$$$$
Ramelteon.cdx
csChFnd80/08181710342D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  2 10  1  0  0  0  0
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 12  3  1  0  0  0  0
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M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C16H21NO2

>  <MolWeight> (159)
259.34344

>  <Item Name> (159)
Ramelteon (TAK-375)

>  <Catalog Number> (159)
S1259

>  <Synonyms> (159)
Rozerem, TAK-375

>  <Target> (159)
MT Receptor

>  <Form> (159)
Free Base

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

>  <CAS Number> (159)
196597-26-9

>  <ALogP> (159)
2.826

>  <HBA_Count> (159)
2

>  <HBD_Count> (159)
1

>  <Num_RotatableBonds> (159)
4

>  <Name> (159)
Ramelteon.cdx

$$$$
s4261.cdx
csChFnd80/08181710342D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C18H18ClMnN2O4

>  <MolWeight> (160)
416.737569

>  <Item Name> (160)
EUK 134

>  <Catalog Number> (160)
S4261

>  <Synonyms> (160)
N/A

>  <Target> (160)
Beta Amyloid

>  <Form> (160)
Complex

>  <URL> (160)
http://www.selleckchem.com/products/euk-134.html

>  <CAS Number> (160)
81065-76-1

>  <ALogP> (160)
3.526

>  <HBA_Count> (160)
4

>  <HBD_Count> (160)
0

>  <Num_RotatableBonds> (160)
2

>  <Name> (160)
s4261.cdx

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (161)
161

>  <Formula> (161)
C22H23ClF3N

>  <MolWeight> (161)
393.8729296

>  <Item Name> (161)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (161)
S1260

>  <Synonyms> (161)
Mimpara, Sensipar

>  <Target> (161)
CaSR

>  <Form> (161)
Hydrochloride

>  <URL> (161)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

>  <CAS Number> (161)
364782-34-3

>  <ALogP> (161)
6.338

>  <HBA_Count> (161)
0

>  <HBD_Count> (161)
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>  <Name> (161)
Cinacalcet Hydrochloride.cdx

$$$$
Celecoxib.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (162)
162

>  <Formula> (162)
C17H14F3N3O2S

>  <MolWeight> (162)
381.3721696

>  <Item Name> (162)
Celecoxib

>  <Catalog Number> (162)
S1261

>  <Synonyms> (162)
Celebrex, Celebra

>  <Target> (162)
COX

>  <Form> (162)
Free Base

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

>  <CAS Number> (162)
169590-42-5

>  <ALogP> (162)
4.428

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3

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1

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4

>  <Name> (162)
Celecoxib.cdx

$$$$
BMS-708163.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (163)
163

>  <Formula> (163)
C20H17ClF4N4O4S

>  <MolWeight> (163)
520.8849928

>  <Item Name> (163)
BMS-708163 (Avagacestat)

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S1262

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N/A

>  <Target> (163)
Gamma-secretase

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Free Base

>  <URL> (163)
http://www.selleckchem.com/products/BMS-708163.html

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1146699-66-2

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1

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BMS-708163.cdx

$$$$
PD173074.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (164)
164

>  <Formula> (164)
C28H41N7O3

>  <MolWeight> (164)
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>  <Item Name> (164)
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FGFR, VEGFR

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Free Base

>  <URL> (164)
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PD173074.cdx

$$$$
WYE-354.cdx
csChFnd80/08181710342D

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165

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C24H29N7O5

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mTOR

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Free Base

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>  <CAS Number> (165)
1062169-56-5

>  <ALogP> (165)
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>  <Name> (165)
WYE-354.cdx

$$$$
PLX-4032.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (166)
166

>  <Formula> (166)
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>  <MolWeight> (166)
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Vemurafenib (PLX4032, RG7204)

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S1267

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RG7204

>  <Target> (166)
Raf

>  <Form> (166)
Free Base

>  <URL> (166)
http://www.selleckchem.com/products/PLX-4032.html

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918504-65-1

>  <ALogP> (166)
4.953

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4

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>  <Name> (166)
PLX-4032.cdx

$$$$
Adapalene.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (167)
167

>  <Formula> (167)
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>  <MolWeight> (167)
412.52012

>  <Item Name> (167)
Adapalene

>  <Catalog Number> (167)
S1276

>  <Synonyms> (167)
Differin

>  <Target> (167)
Retinoid Receptor

>  <Form> (167)
Free Base

>  <URL> (167)
http://www.selleckchem.com/products/Adapalene.html

>  <CAS Number> (167)
106685-40-9

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0

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>  <Name> (167)
Adapalene.cdx

$$$$
Altretamine.cdx
csChFnd80/08181710342D

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168

>  <Formula> (168)
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Altretamine (Hexalen)

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S1278

>  <Synonyms> (168)
Hexalen

>  <Target> (168)
DNA alkylator

>  <Form> (168)
Free Base

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645-05-6

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Altretamine.cdx

$$$$
Amisulpride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C17H27N3O4S

>  <MolWeight> (169)
369.47898

>  <Item Name> (169)
Amisulpride

>  <Catalog Number> (169)
S1280

>  <Synonyms> (169)
Solian

>  <Target> (169)
Dopamine Receptor

>  <Form> (169)
Free Base

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

>  <CAS Number> (169)
71675-85-9

>  <ALogP> (169)
1.127

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4

>  <HBD_Count> (169)
2

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Amisulpride.cdx

$$$$
Aniracetam.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C12H13NO3

>  <MolWeight> (170)
219.23652

>  <Item Name> (170)
Aniracetam

>  <Catalog Number> (170)
S1281

>  <Synonyms> (170)
Draganon, Sarpul, Ampamet

>  <Target> (170)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (170)
Free Base

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

>  <CAS Number> (170)
72432-10-1

>  <ALogP> (170)
1.267

>  <HBA_Count> (170)
3

>  <HBD_Count> (170)
0

>  <Num_RotatableBonds> (170)
2

>  <Name> (170)
Aniracetam.cdx

$$$$
Asenapine maleate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C21H20ClNO5

>  <MolWeight> (171)
401.8402

>  <Item Name> (171)
Asenapine maleate

>  <Catalog Number> (171)
S1283

>  <Synonyms> (171)
Saphris

>  <Target> (171)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (171)
Maleate

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

>  <CAS Number> (171)
65576-45-6, 135883-08-8 (Maleic acid)

>  <ALogP> (171)
0.883

>  <HBA_Count> (171)
3

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0

>  <Num_RotatableBonds> (171)
2

>  <Name> (171)
Asenapine maleate.cdx

$$$$
Benazepril hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (172)
172

>  <Formula> (172)
C24H29ClN2O5

>  <MolWeight> (172)
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>  <Item Name> (172)
Benazepril hydrochloride

>  <Catalog Number> (172)
S1284

>  <Synonyms> (172)
Lotensin

>  <Target> (172)
RAAS

>  <Form> (172)
Hydrochloride

>  <URL> (172)
http://www.selleckchem.com/products/Benazepril-hydrochloride.html

>  <CAS Number> (172)
86541-74-4

>  <ALogP> (172)
1.003

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4

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1

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>  <Name> (172)
Benazepril hydrochloride.cdx

$$$$
Budesonide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C25H34O6

>  <MolWeight> (173)
430.53386

>  <Item Name> (173)
Budesonide

>  <Catalog Number> (173)
S1286

>  <Synonyms> (173)
Rhinocort, Pulmicort , Entocort, Symbicort, Noex. Entocort EC

>  <Target> (173)
Glucocorticoid Receptor

>  <Form> (173)
Free Base

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

>  <CAS Number> (173)
51333-22-3

>  <ALogP> (173)
2.198

>  <HBA_Count> (173)
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>  <HBD_Count> (173)
2

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4

>  <Name> (173)
Budesonide.cdx

$$$$
Bumetanide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C17H20N2O5S

>  <MolWeight> (174)
364.4161

>  <Item Name> (174)
Bumetanide

>  <Catalog Number> (174)
S1287

>  <Synonyms> (174)
Bumex

>  <Target> (174)
Others

>  <Form> (174)
Free Base

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

>  <CAS Number> (174)
28395-03-1

>  <ALogP> (174)
2.862

>  <HBA_Count> (174)
4

>  <HBD_Count> (174)
2

>  <Num_RotatableBonds> (174)
8

>  <Name> (174)
Bumetanide.cdx

$$$$
Carmofur.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C11H16FN3O3

>  <MolWeight> (175)
257.2614432

>  <Item Name> (175)
Carmofur

>  <Catalog Number> (175)
S1289

>  <Synonyms> (175)
HCFU

>  <Target> (175)
Antimetabolites

>  <Form> (175)
Free Base

>  <URL> (175)
http://www.selleckchem.com/products/Carmofur.html

>  <CAS Number> (175)
61422-45-5

>  <ALogP> (175)
1.125

>  <HBA_Count> (175)
3

>  <HBD_Count> (175)
2

>  <Num_RotatableBonds> (175)
5

>  <Name> (175)
Carmofur.cdx

$$$$
Celastrol.cdx
csChFnd80/08181710342D

 34 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (176)
176

>  <Formula> (176)
C29H38O4

>  <MolWeight> (176)
450.60962

>  <Item Name> (176)
Celastrol

>  <Catalog Number> (176)
S1290

>  <Synonyms> (176)
N/A

>  <Target> (176)
Proteasome

>  <Form> (176)
Free Base

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

>  <CAS Number> (176)
34157-83-0

>  <ALogP> (176)
5.475

>  <HBA_Count> (176)
2

>  <HBD_Count> (176)
1

>  <Num_RotatableBonds> (176)
1

>  <Name> (176)
Celastrol.cdx

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (177)
177

>  <Formula> (177)
C21H27Cl3N2O3

>  <MolWeight> (177)
461.80968

>  <Item Name> (177)
Cetirizine Dihydrochloride

>  <Catalog Number> (177)
S1291

>  <Synonyms> (177)
Zyrtec, Reactine

>  <Target> (177)
Histamine Receptor

>  <Form> (177)
Dihydrochloride

>  <URL> (177)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (177)
83881-52-1

>  <ALogP> (177)
1.217

>  <HBA_Count> (177)
2

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0

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8

>  <Name> (177)
CETIRIZINE DI HCL.cdx

$$$$
Cilnidipine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (178)
178

>  <Formula> (178)
C27H28N2O7

>  <MolWeight> (178)
492.52042

>  <Item Name> (178)
Cilnidipine

>  <Catalog Number> (178)
S1293

>  <Synonyms> (178)
FRC 8653

>  <Target> (178)
Calcium Channel

>  <Form> (178)
Free Base

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

>  <CAS Number> (178)
132203-70-4

>  <ALogP> (178)
3.686

>  <HBA_Count> (178)
5

>  <HBD_Count> (178)
1

>  <Num_RotatableBonds> (178)
12

>  <Name> (178)
Cilnidipine.cdx

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C18H20O2

>  <MolWeight> (179)
268.3502

>  <Item Name> (179)
Diethylstilbestrol (Stilbestrol)

>  <Catalog Number> (179)
S1859

>  <Synonyms> (179)
diethylstilboestrol, DES, Stilbestrol, Agostilben

>  <Target> (179)
Estrogen/progestogen Receptor

>  <Form> (179)
Free Base

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

>  <CAS Number> (179)
56-53-1

>  <ALogP> (179)
5.137

>  <HBA_Count> (179)
0

>  <HBD_Count> (179)
2

>  <Num_RotatableBonds> (179)
4

>  <Name> (179)
DIETHYLSTILBESTROL (diethylstilbestrol).cdx

$$$$
Diltiazem HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C22H27ClN2O4S

>  <MolWeight> (180)
450.97878

>  <Item Name> (180)
Diltiazem HCl (Tiazac)

>  <Catalog Number> (180)
S1865

>  <Synonyms> (180)
Cardizem

>  <Target> (180)
Calcium Channel

>  <Form> (180)
Hydrochloride

>  <URL> (180)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

>  <CAS Number> (180)
33286-22-5

>  <ALogP> (180)
3.475

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4

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0

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7

>  <Name> (180)
Diltiazem HCl.cdx

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (181)
181

>  <Formula> (181)
C17H22ClNO

>  <MolWeight> (181)
291.81568

>  <Item Name> (181)
Diphenhydramine HCl (Benadryl)

>  <Catalog Number> (181)
S1866

>  <Synonyms> (181)
Dimedrol

>  <Target> (181)
Histamine Receptor

>  <Form> (181)
Hydrochloride

>  <URL> (181)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

>  <CAS Number> (181)
147-24-0

>  <ALogP> (181)
3.766

>  <HBA_Count> (181)
1

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0

>  <Num_RotatableBonds> (181)
6

>  <Name> (181)
Diphenhydramine hydrochloride.cdx

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (182)
182

>  <Formula> (182)
C21H24ClNO

>  <MolWeight> (182)
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>  <Item Name> (182)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (182)
S1869

>  <Synonyms> (182)
Priligy, LY-210448 hydrochloride

>  <Target> (182)
5-HT Receptor

>  <Form> (182)
Hydrochloride

>  <URL> (182)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

>  <CAS Number> (182)
129938-20-1

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Dapoxetine hydrochloride.cdx

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (183)
183

>  <Formula> (183)
C10H8Cl3N3O

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292.54902

>  <Item Name> (183)
Anagrelide hydrochloride

>  <Catalog Number> (183)
S3172

>  <Synonyms> (183)
N/A

>  <Target> (183)
PDE

>  <Form> (183)
Hydrochloride

>  <URL> (183)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (183)
58579-51-4

>  <ALogP> (183)
2.347

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Anagrelide hydrochloride.cdx

$$$$
Antipyrine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (184)
184

>  <Formula> (184)
C11H12N2O

>  <MolWeight> (184)
188.22578

>  <Item Name> (184)
Antipyrine

>  <Catalog Number> (184)
S3173

>  <Synonyms> (184)
N/A

>  <Target> (184)
COX

>  <Form> (184)
Free Base

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

>  <CAS Number> (184)
60-80-0

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0

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1

>  <Name> (184)
Antipyrine.cdx

$$$$
Felodipine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (185)
185

>  <Formula> (185)
C18H19Cl2NO4

>  <MolWeight> (185)
384.25376

>  <Item Name> (185)
Felodipine (Plendil)

>  <Catalog Number> (185)
S1885

>  <Synonyms> (185)
Renedil, Feloday

>  <Target> (185)
NULL

>  <Form> (185)
Free Base

>  <URL> (185)
http://www.selleckchem.com/products/Felodipine(Plendil).html

>  <CAS Number> (185)
72509-76-3

>  <ALogP> (185)
3.549

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4

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1

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6

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Felodipine.cdx

$$$$
Deflazacort.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (186)
186

>  <Formula> (186)
C25H31NO6

>  <MolWeight> (186)
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>  <Item Name> (186)
Deflazacort (Calcort)

>  <Catalog Number> (186)
S1888

>  <Synonyms> (186)
Cortax, Decortil, Deflanil

>  <Target> (186)
Glucocorticoid Receptor

>  <Form> (186)
Free Base

>  <URL> (186)
http://www.selleckchem.com/products/Deflazacor.html

>  <CAS Number> (186)
14484-47-0

>  <ALogP> (186)
1.67

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6

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>  <Name> (186)
Deflazacort.cdx

$$$$
Nizatidine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C12H21N5O2S2

>  <MolWeight> (187)
331.45744

>  <Item Name> (187)
Nizatidine

>  <Catalog Number> (187)
S1890

>  <Synonyms> (187)
Axid

>  <Target> (187)
Histamine Receptor

>  <Form> (187)
Free Base

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

>  <CAS Number> (187)
76963-41-2

>  <ALogP> (187)
0.643

>  <HBA_Count> (187)
1

>  <HBD_Count> (187)
2

>  <Num_RotatableBonds> (187)
10

>  <Name> (187)
Nizatidine.cdx

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C18H28ClNO2

>  <MolWeight> (188)
325.87342

>  <Item Name> (188)
Dyclonine hydrochloride

>  <Catalog Number> (188)
S2041

>  <Synonyms> (188)
N/A

>  <Target> (188)
Sodium Channel

>  <Form> (188)
Hydrochloride

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

>  <CAS Number> (188)
536-43-6

>  <ALogP> (188)
4.435

>  <HBA_Count> (188)
2

>  <HBD_Count> (188)
0

>  <Num_RotatableBonds> (188)
8

>  <Name> (188)
Dyclonine hydrochloride.cdx

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C10H14N2O4

>  <MolWeight> (189)
226.22916

>  <Item Name> (189)
Carbidopa

>  <Catalog Number> (189)
S1891

>  <Synonyms> (189)
Lodosyn

>  <Target> (189)
Decarboxylase

>  <Form> (189)
Free Base

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

>  <CAS Number> (189)
28860-95-9

>  <ALogP> (189)
0.364

>  <HBA_Count> (189)
1

>  <HBD_Count> (189)
4

>  <Num_RotatableBonds> (189)
4

>  <Name> (189)
CARBILEV (carbidopa).cdx

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/08181710342D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C24H29N5O3

>  <MolWeight> (190)
435.51876

>  <Item Name> (190)
Valsartan (Diovan)

>  <Catalog Number> (190)
S1894

>  <Synonyms> (190)
N/A

>  <Target> (190)
RAAS

>  <Form> (190)
Free Base

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

>  <CAS Number> (190)
137862-53-4

>  <ALogP> (190)
4.538

>  <HBA_Count> (190)
5

>  <HBD_Count> (190)
1

>  <Num_RotatableBonds> (190)
10

>  <Name> (190)
VALSARTAN (valsartan).cdx

$$$$

csChFnd80/08181710342D

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>  <Mol_ID> (191)
191

>  <Formula> (191)
C24H40N8O4

>  <MolWeight> (191)
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>  <Item Name> (191)
Dipyridamole (Persantine)

>  <Catalog Number> (191)
S1895

>  <Synonyms> (191)
Permole

>  <Target> (191)
PDE

>  <Form> (191)
Free Base

>  <URL> (191)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

>  <CAS Number> (191)
58-32-2

>  <ALogP> (191)
2.483

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4

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4

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12

$$$$
Hydroxyurea.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
CH4N2O2

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76.05466

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Hydroxyurea (Cytodrox)

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S1896

>  <Synonyms> (192)
Hydrea, Biosupressin

>  <Target> (192)
DNA/RNA Synthesis

>  <Form> (192)
Free Base

>  <URL> (192)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

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127-07-1

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-1.03

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1

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2

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0

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Hydroxyurea.cdx

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
IK

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166.00277

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Potassium iodide

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S1897

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N/A

>  <Target> (193)
Others

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Inorganic salt

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http://www.selleckchem.com/products/Potassium-iodide.html

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7681-11-0

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-3.113

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0

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0

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0

>  <Name> (193)
IOSAT (potassium iodide).cdx

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (194)
194

>  <Formula> (194)
C17H21ClN2O2

>  <MolWeight> (194)
320.81384

>  <Item Name> (194)
Tropisetron HCl

>  <Catalog Number> (194)
S1898

>  <Synonyms> (194)
Navoban

>  <Target> (194)
5-HT Receptor

>  <Form> (194)
Hydrochloride

>  <URL> (194)
http://www.selleckchem.com/products/Tropisetron-hydrochloride.html

>  <CAS Number> (194)
105826-92-4

>  <ALogP> (194)
2.366

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3

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0

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3

>  <Name> (194)
Tropisetron hydrochloride.cdx

$$$$
Nicotinamide.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (195)
195

>  <Formula> (195)
C6H6N2O

>  <MolWeight> (195)
122.12464

>  <Item Name> (195)
Nicotinamide (Vitamin B3)

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S1899

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Niacinamide, Nicotinic acid amide

>  <Target> (195)
NULL

>  <Form> (195)
Free Base

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

>  <CAS Number> (195)
98-92-0

>  <ALogP> (195)
-0.319

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2

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1

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1

>  <Name> (195)
Nicotinamide.cdx

$$$$
Vitamin B12.cdx
csChFnd80/08181710342D

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>  <Formula> (196)
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Vitamin B12

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S1902

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Cobalamin, vitamin B-12, Cyanocobalamin

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Vitamin

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Free Base

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68-19-9

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Vitamin B12.cdx

$$$$
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csChFnd80/08181710342D

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197

>  <Formula> (197)
C14H10Cl2NNaO2

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318.13047

>  <Item Name> (197)
Diclofenac Sodium

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S1903

>  <Synonyms> (197)
Voltaren, Solaraze, Ecofenac

>  <Target> (197)
COX

>  <Form> (197)
Sodium Salt

>  <URL> (197)
http://www.selleckchem.com/products/Diclofenac-sodium.html

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15307-79-6

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2.899

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ARTHROTEC (diclofenac sodium).cdx

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/08181710342D

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198

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C6H9N3O3

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Metronidazole (Flagyl)

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S1907

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Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587

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DNA/RNA Synthesis

>  <Form> (198)
Free Base

>  <URL> (198)
http://www.selleckchem.com/products/Metronidazole(Flagyl).html

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443-48-1

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-0.337

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1

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3

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FLAGYL (metronidazole).cdx

$$$$
Flutamide .cdx
csChFnd80/08181710342D

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>  <Mol_ID> (199)
199

>  <Formula> (199)
C11H11F3N2O3

>  <MolWeight> (199)
276.2118496

>  <Item Name> (199)
Flutamide (Eulexin)

>  <Catalog Number> (199)
S1908

>  <Synonyms> (199)
Flutamin, Drogenil

>  <Target> (199)
P450

>  <Form> (199)
Free Base

>  <URL> (199)
http://www.selleckchem.com/products/Flutamide(Eulexin).html

>  <CAS Number> (199)
13311-84-7

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2.916

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1

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Flutamide .cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (200)
200

>  <Formula> (200)
C24H25FNNaO4

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>  <Item Name> (200)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (200)
S1909

>  <Synonyms> (200)
Vastin

>  <Target> (200)
HMG-CoA Reductase

>  <Form> (200)
Sodium

>  <URL> (200)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (200)
93957-55-2

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FLUVASTATIN SODIUM.cdx

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/08181710342D

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 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C10H11N3O3S

>  <MolWeight> (201)
253.27764

>  <Item Name> (201)
Sulfamethoxazole

>  <Catalog Number> (201)
S1915

>  <Synonyms> (201)
Gantanol

>  <Target> (201)
Antifection

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/Sulfamethoxazole.html

>  <CAS Number> (201)
723-46-6

>  <ALogP> (201)
0.709

>  <HBA_Count> (201)
4

>  <HBD_Count> (201)
2

>  <Num_RotatableBonds> (201)
3

>  <Name> (201)
GANTANOL (sulfamethoxazole).cdx

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/08181710342D

 18 19  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
    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
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    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
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  2  7  1  0  0  0  0
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  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C11H13N3O3S

>  <MolWeight> (202)
267.30422

>  <Item Name> (202)
Sulfisoxazole

>  <Catalog Number> (202)
S1916

>  <Synonyms> (202)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (202)
Antifection

>  <Form> (202)
Free Base

>  <URL> (202)
http://www.selleckchem.com/products/Sulfisoxazole.html

>  <CAS Number> (202)
127-69-5

>  <ALogP> (202)
0.918

>  <HBA_Count> (202)
4

>  <HBD_Count> (202)
2

>  <Num_RotatableBonds> (202)
3

>  <Name> (202)
GANTRISIN (sulfisoxazole).cdx

$$$$

csChFnd80/08181710342D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7999  -11.1854    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
  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
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  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
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C25H30ClN3

>  <MolWeight> (203)
407.9788

>  <Item Name> (203)
Crystal violet

>  <Catalog Number> (203)
S1917

>  <Synonyms> (203)
Gentian violet, Hexamethyl pararosaniline chloride

>  <Target> (203)
Others

>  <Form> (203)
quaternary-N chloride salt

>  <URL> (203)
http://www.selleckchem.com/products/Crystal-violet.html

>  <CAS Number> (203)
548-62-9

>  <ALogP> (203)
2.25

>  <HBA_Count> (203)
0

>  <HBD_Count> (203)
0

>  <Num_RotatableBonds> (203)
4

$$$$
HALDOL (haloperidol).cdx
csChFnd80/08181710342D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C21H23ClFNO2

>  <MolWeight> (204)
375.8642232

>  <Item Name> (204)
Haloperidol (Haldol)

>  <Catalog Number> (204)
S1920

>  <Synonyms> (204)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (204)
Dopamine Receptor

>  <Form> (204)
Free Base

>  <URL> (204)
http://www.selleckchem.com/products/Haloperidol(Haldol).html

>  <CAS Number> (204)
52-86-8

>  <ALogP> (204)
3.887

>  <HBA_Count> (204)
1

>  <HBD_Count> (204)
0

>  <Num_RotatableBonds> (204)
6

>  <Name> (204)
HALDOL (haloperidol).cdx

$$$$
HEDULIN (phenindione).cdx
csChFnd80/08181710342D

 17 19  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C15H10O2

>  <MolWeight> (205)
222.2387

>  <Item Name> (205)
Phenindione (Rectadione)

>  <Catalog Number> (205)
S1921

>  <Synonyms> (205)
Dindevan, Rectadione

>  <Target> (205)
Vitamin

>  <Form> (205)
Free Base

>  <URL> (205)
http://www.selleckchem.com/products/Phenindione(Rectadione).html

>  <CAS Number> (205)
83-12-5

>  <ALogP> (205)
2.819

>  <HBA_Count> (205)
2

>  <HBD_Count> (205)
0

>  <Num_RotatableBonds> (205)
1

>  <Name> (205)
HEDULIN (phenindione).cdx

$$$$
Irsogladine.cdx
csChFnd80/08181710342D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C9H7Cl2N5

>  <MolWeight> (206)
256.09138

>  <Item Name> (206)
Irsogladine

>  <Catalog Number> (206)
S1929

>  <Synonyms> (206)
N/A

>  <Target> (206)
AChR,PDE

>  <Form> (206)
Free Base

>  <URL> (206)
http://www.selleckchem.com/products/Irsogladine-maleate.html

>  <CAS Number> (206)
57381-26-7

>  <ALogP> (206)
2.443

>  <HBA_Count> (206)
3

>  <HBD_Count> (206)
2

>  <Num_RotatableBonds> (206)
1

>  <Name> (206)
Irsogladine.cdx

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/08181710342D

 30 33  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
    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 C   0  0  2  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
    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  2  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  2  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
    3.6373    4.8976    0.0000 O   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
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   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
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    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  2  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
  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
  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  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C21H27FO6

>  <MolWeight> (207)
394.4338832

>  <Item Name> (207)
Triamcinolone (Aristocort)

>  <Catalog Number> (207)
S1933

>  <Synonyms> (207)
Kenacort, Tri-Nasal, Triaderm, Azmacort, Trilone, Volon A, Tristoject, Fougera, Tricortone

>  <Target> (207)
Glucocorticoid Receptor

>  <Form> (207)
Free Base

>  <URL> (207)
http://www.selleckchem.com/products/Triamcinolone(Aristocort).html

>  <CAS Number> (207)
124-94-7

>  <ALogP> (207)
0.422

>  <HBA_Count> (207)
2

>  <HBD_Count> (207)
3

>  <Num_RotatableBonds> (207)
2

>  <Name> (207)
KENACORT (triamcinolone).cdx

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/08181710342D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  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
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  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 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  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  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C30H24N4O8

>  <MolWeight> (208)
568.53356

>  <Item Name> (208)
Azilsartan Medoxomil (TAK-491)

>  <Catalog Number> (208)
S3057

>  <Synonyms> (208)
N/A

>  <Target> (208)
RAAS

>  <Form> (208)
Free Base

>  <URL> (208)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

>  <CAS Number> (208)
863031-21-4

>  <ALogP> (208)
5.27

>  <HBA_Count> (208)
10

>  <HBD_Count> (208)
1

>  <Num_RotatableBonds> (208)
10

>  <Name> (208)
Azilsartan MedoxoMil.cdx

$$$$
Medetomidine hcl.cdx
csChFnd80/08181710342D

 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
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (209)
209

>  <Formula> (209)
C13H17ClN2

>  <MolWeight> (209)
236.74048

>  <Item Name> (209)
Medetomidine HCl

>  <Catalog Number> (209)
S3060

>  <Synonyms> (209)
N/A

>  <Target> (209)
Adrenergic Receptor

>  <Form> (209)
HCl

>  <URL> (209)
http://www.selleckchem.com/products/medetomidine-hcl.html

>  <CAS Number> (209)
86347-15-1

>  <ALogP> (209)
3.515

>  <HBA_Count> (209)
1

>  <HBD_Count> (209)
1

>  <Num_RotatableBonds> (209)
2

>  <Name> (209)
Medetomidine hcl.cdx

$$$$
Prucalopride.cdx
csChFnd80/08181710342D

 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
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   11.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    6.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    8.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    6.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   12.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   10.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    9.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  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
  9 16  1  0  0  0  0
 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> (210)
210

>  <Formula> (210)
C18H26ClN3O3

>  <MolWeight> (210)
367.87034

>  <Item Name> (210)
Prucalopride

>  <Catalog Number> (210)
S2875

>  <Synonyms> (210)
N/A

>  <Target> (210)
5-HT Receptor

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/prucalopride.html

>  <CAS Number> (210)
179474-81-8

>  <ALogP> (210)
1.056

>  <HBA_Count> (210)
3

>  <HBD_Count> (210)
2

>  <Num_RotatableBonds> (210)
6

>  <Name> (210)
Prucalopride.cdx

$$$$
Cilostazol.cdx
csChFnd80/08181710342D

 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
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4207    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    3.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    2.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    4.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    5.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080    0.9368    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  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  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
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 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
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C20H27N5O2

>  <MolWeight> (211)
369.46068

>  <Item Name> (211)
Cilostazol

>  <Catalog Number> (211)
S1294

>  <Synonyms> (211)
Pletal

>  <Target> (211)
PDE

>  <Form> (211)
Free Base

>  <URL> (211)
http://www.selleckchem.com/products/Cilostazol.html

>  <CAS Number> (211)
73963-72-1

>  <ALogP> (211)
3.23

>  <HBA_Count> (211)
5

>  <HBD_Count> (211)
1

>  <Num_RotatableBonds> (211)
7

>  <Name> (211)
Cilostazol.cdx

$$$$
Epothilone A.cdx
csChFnd80/08181710342D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  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  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  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 O   0  0  0  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    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  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
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C26H39NO6S

>  <MolWeight> (212)
493.65596

>  <Item Name> (212)
Epothilone A

>  <Catalog Number> (212)
S1297

>  <Synonyms> (212)
N/A

>  <Target> (212)
Microtubule Associated

>  <Form> (212)
Free Base

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

>  <CAS Number> (212)
152044-53-6

>  <ALogP> (212)
3.574

>  <HBA_Count> (212)
5

>  <HBD_Count> (212)
2

>  <Num_RotatableBonds> (212)
2

>  <Name> (212)
Epothilone A.cdx

$$$$
Floxuridine.cdx
csChFnd80/08181710342D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    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
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
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  3  9  1  6  0  0  0
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 10 11  2  0  0  0  0
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 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C9H11FN2O5

>  <MolWeight> (213)
246.1924432

>  <Item Name> (213)
Floxuridine

>  <Catalog Number> (213)
S1299

>  <Synonyms> (213)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP

>  <Target> (213)
DNA/RNA Synthesis

>  <Form> (213)
Free Base

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

>  <CAS Number> (213)
50-91-9

>  <ALogP> (213)
-1.775

>  <HBA_Count> (213)
3

>  <HBD_Count> (213)
3

>  <Num_RotatableBonds> (213)
2

>  <Name> (213)
Floxuridine.cdx

$$$$
Ftorafur.cdx
csChFnd80/08181710342D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3557    0.0982    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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  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C8H9FN2O3

>  <MolWeight> (214)
200.1670632

>  <Item Name> (214)
Tegafur (FT-207, NSC 148958)

>  <Catalog Number> (214)
S1300

>  <Synonyms> (214)
N/A

>  <Target> (214)
DNA/RNA Synthesis

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/Ftorafur.html

>  <CAS Number> (214)
17902-23-7

>  <ALogP> (214)
-0.625

>  <HBA_Count> (214)
3

>  <HBD_Count> (214)
1

>  <Num_RotatableBonds> (214)
1

>  <Name> (214)
Ftorafur.cdx

$$$$
1.cdx
csChFnd80/08181710342D

 28 31  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
    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
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    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.8951    0.0000 F   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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 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C18H16F2N4O2S

>  <MolWeight> (215)
390.4070464

>  <Item Name> (215)
LY2886721

>  <Catalog Number> (215)
S2156

>  <Synonyms> (215)
N/A

>  <Target> (215)
BACE

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/LY-2886721.html

>  <CAS Number> (215)
1262036-50-9

>  <ALogP> (215)
2.134

>  <HBA_Count> (215)
4

>  <HBD_Count> (215)
2

>  <Num_RotatableBonds> (215)
3

>  <Name> (215)
1.cdx

$$$$
Ifosfamide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C7H15Cl2N2O2P

>  <MolWeight> (216)
261.085961

>  <Item Name> (216)
Ifosfamide

>  <Catalog Number> (216)
S1302

>  <Synonyms> (216)
Mitoxana, Ifex

>  <Target> (216)
DNA/RNA Synthesis

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/Ifosfamide.html

>  <CAS Number> (216)
3778-73-2

>  <ALogP> (216)
0.144

>  <HBA_Count> (216)
2

>  <HBD_Count> (216)
1

>  <Num_RotatableBonds> (216)
5

>  <Name> (216)
Ifosfamide.cdx

$$$$
Megestrol Acetate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C24H32O4

>  <MolWeight> (217)
384.50848

>  <Item Name> (217)
Megestrol Acetate

>  <Catalog Number> (217)
S1304

>  <Synonyms> (217)
Megace, Megace ES

>  <Target> (217)
Androgen Receptor

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/Megestrol-Acetate.html

>  <CAS Number> (217)
595-33-5

>  <ALogP> (217)
3.505

>  <HBA_Count> (217)
4

>  <HBD_Count> (217)
0

>  <Num_RotatableBonds> (217)
3

>  <Name> (217)
Megestrol Acetate.cdx

$$$$
Mercaptopurine.cdx
csChFnd80/08181710342D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C5H4N4S

>  <MolWeight> (218)
152.17706

>  <Item Name> (218)
Mercaptopurine (6-MP)

>  <Catalog Number> (218)
S1305

>  <Synonyms> (218)
Purinethol, 6-mercaptopurine, 6-MP

>  <Target> (218)
DNA/RNA Synthesis

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/Mercaptopurine.html

>  <CAS Number> (218)
50-44-2

>  <ALogP> (218)
0.367

>  <HBA_Count> (218)
2

>  <HBD_Count> (218)
2

>  <Num_RotatableBonds> (218)
0

>  <Name> (218)
Mercaptopurine.cdx

$$$$
Streptozocin.cdx
csChFnd80/08181710342D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C8H15N3O7

>  <MolWeight> (219)
265.2206

>  <Item Name> (219)
Streptozotocin (STZ)

>  <Catalog Number> (219)
S1312

>  <Synonyms> (219)
Streptozocin, Zanosar, STZ

>  <Target> (219)
DNA alkylator

>  <Form> (219)
Free Base

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

>  <CAS Number> (219)
18883-66-4

>  <ALogP> (219)
-2.285

>  <HBA_Count> (219)
3

>  <HBD_Count> (219)
4

>  <Num_RotatableBonds> (219)
3

>  <Name> (219)
Streptozocin.cdx

$$$$
ki16425.cdx
csChFnd80/08181710342D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (220)
220

>  <Formula> (220)
C23H23ClN2O5S

>  <MolWeight> (220)
474.95712

>  <Item Name> (220)
Ki16425

>  <Catalog Number> (220)
S1315

>  <Synonyms> (220)
N/A

>  <Target> (220)
LPA Receptor

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/Ki16425.html

>  <CAS Number> (220)
355025-24-0

>  <ALogP> (220)
5.043

>  <HBA_Count> (220)
5

>  <HBD_Count> (220)
1

>  <Num_RotatableBonds> (220)
10

>  <Name> (220)
ki16425.cdx

$$$$
Alizarin.cdx
csChFnd80/08181710342D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (221)
221

>  <Formula> (221)
C14H8O4

>  <MolWeight> (221)
240.21092

>  <Item Name> (221)
Alizarin

>  <Catalog Number> (221)
S2526

>  <Synonyms> (221)
Rubia, alizarin crimson, crimson madder, rose madder

>  <Target> (221)
P450 (e.g. CYP17)

>  <Form> (221)
Free Base

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

>  <CAS Number> (221)
72-48-0

>  <ALogP> (221)
2.324

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2

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2

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0

>  <Name> (221)
Alizarin.cdx

$$$$
Costunolide.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (222)
222

>  <Formula> (222)
C15H20O2

>  <MolWeight> (222)
232.3181

>  <Item Name> (222)
Costunolide

>  <Catalog Number> (222)
S1319

>  <Synonyms> (222)
N/A

>  <Target> (222)
Telomerase

>  <Form> (222)
Free Base

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

>  <CAS Number> (222)
553-21-9

>  <ALogP> (222)
4.022

>  <HBA_Count> (222)
2

>  <HBD_Count> (222)
0

>  <Num_RotatableBonds> (222)
0

>  <Name> (222)
Costunolide.cdx

$$$$
Dexamethasone.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (223)
223

>  <Formula> (223)
C22H29FO5

>  <MolWeight> (223)
392.4610632

>  <Item Name> (223)
Dexamethasone

>  <Catalog Number> (223)
S1322

>  <Synonyms> (223)
Decadron

>  <Target> (223)
IL Receptor

>  <Form> (223)
Free Base

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

>  <CAS Number> (223)
50-02-2

>  <ALogP> (223)
1.708

>  <HBA_Count> (223)
2

>  <HBD_Count> (223)
2

>  <Num_RotatableBonds> (223)
2

>  <Name> (223)
Dexamethasone.cdx

$$$$
Doxazosin mesylate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (224)
224

>  <Formula> (224)
C24H29N5O8S

>  <MolWeight> (224)
547.58076

>  <Item Name> (224)
Doxazosin mesylate

>  <Catalog Number> (224)
S1324

>  <Synonyms> (224)
Cardura, Carduran

>  <Target> (224)
Adrenergic Receptor

>  <Form> (224)
Mesylate

>  <URL> (224)
http://www.selleckchem.com/products/Doxazosin-mesylate.html

>  <CAS Number> (224)
77883-43-3

>  <ALogP> (224)
2.071

>  <HBA_Count> (224)
7

>  <HBD_Count> (224)
1

>  <Num_RotatableBonds> (224)
4

>  <Name> (224)
Doxazosin mesylate.cdx

$$$$
Etodolac.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (225)
225

>  <Formula> (225)
C17H21NO3

>  <MolWeight> (225)
287.35354

>  <Item Name> (225)
Etodolac (Lodine)

>  <Catalog Number> (225)
S1328

>  <Synonyms> (225)
Lodine, Lodine XL

>  <Target> (225)
COX
COX

>  <Form> (225)
Free Base

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

>  <CAS Number> (225)
41340-25-4

>  <ALogP> (225)
3.723

>  <HBA_Count> (225)
2

>  <HBD_Count> (225)
1

>  <Num_RotatableBonds> (225)
4

>  <Name> (225)
Etodolac.cdx

$$$$
Etomidate.cdx
csChFnd80/08181710342D

 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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    3.3861    3.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    3.6032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.0501    5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    5.5162    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
  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C14H16N2O2

>  <MolWeight> (226)
244.28904

>  <Item Name> (226)
Etomidate

>  <Catalog Number> (226)
S1329

>  <Synonyms> (226)
Amidate

>  <Target> (226)
GABA Receptor

>  <Form> (226)
Free Base

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

>  <CAS Number> (226)
33125-97-2

>  <ALogP> (226)
2.379

>  <HBA_Count> (226)
3

>  <HBD_Count> (226)
0

>  <Num_RotatableBonds> (226)
5

>  <Name> (226)
Etomidate.cdx

$$$$
Fluconazole.cdx
csChFnd80/08181710342D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5515    6.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  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  2  0  0  0  0
  5  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 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
 10 18  1  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 18  1  0  0  0  0
M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C13H12F2N6O

>  <MolWeight> (227)
306.2707864

>  <Item Name> (227)
Fluconazole

>  <Catalog Number> (227)
S1331

>  <Synonyms> (227)
Diflucan, Trican, Alfumet

>  <Target> (227)
P450 (e.g. CYP17)

>  <Form> (227)
Free Base

>  <URL> (227)
http://www.selleckchem.com/products/Fluconazole.html

>  <CAS Number> (227)
86386-73-4

>  <ALogP> (227)
0.75

>  <HBA_Count> (227)
4

>  <HBD_Count> (227)
0

>  <Num_RotatableBonds> (227)
5

>  <Name> (227)
Fluconazole.cdx

$$$$
Flumazenil.cdx
csChFnd80/08181710342D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.6330    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
  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
 11  5  1  0  0  0  0
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 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C15H14FN3O3

>  <MolWeight> (228)
303.2883632

>  <Item Name> (228)
Flumazenil

>  <Catalog Number> (228)
S1332

>  <Synonyms> (228)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (228)
GABA Receptor

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/Flumazenil.html

>  <CAS Number> (228)
78755-81-4

>  <ALogP> (228)
1.583

>  <HBA_Count> (228)
4

>  <HBD_Count> (228)
0

>  <Num_RotatableBonds> (228)
3

>  <Name> (228)
Flumazenil.cdx

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/08181710342D

 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
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  2  0  0  0  0
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  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C17H19ClF3NO

>  <MolWeight> (229)
345.7870696

>  <Item Name> (229)
Fluoxetine  HCl

>  <Catalog Number> (229)
S1333

>  <Synonyms> (229)
Prozac, Sarafem

>  <Target> (229)
5-HT Receptor

>  <Form> (229)
Hydrochloride

>  <URL> (229)
http://www.selleckchem.com/products/Fluoxetine-hydrochloride.html

>  <CAS Number> (229)
56296-78-7

>  <ALogP> (229)
4.415

>  <HBA_Count> (229)
1

>  <HBD_Count> (229)
1

>  <Num_RotatableBonds> (229)
7

>  <Name> (229)
Fluoxetine hydrochloride.cdx

$$$$
Flupirtine maleate.cdx
csChFnd80/08181710342D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C19H21FN4O6

>  <MolWeight> (230)
420.3916432

>  <Item Name> (230)
Flupirtine maleate

>  <Catalog Number> (230)
S1334

>  <Synonyms> (230)
Katadolon

>  <Target> (230)
Antimetabolites

>  <Form> (230)
Maleate

>  <URL> (230)
http://www.selleckchem.com/products/Flupirtine-maleate.html

>  <CAS Number> (230)
75507-68-5

>  <ALogP> (230)
2.76

>  <HBA_Count> (230)
5

>  <HBD_Count> (230)
3

>  <Num_RotatableBonds> (230)
8

>  <Name> (230)
Flupirtine maleate.cdx

$$$$
Gatifloxacin.cdx
csChFnd80/08181710342D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    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> (231)
231

>  <Formula> (231)
C19H22FN3O4

>  <MolWeight> (231)
375.3940832

>  <Item Name> (231)
Gatifloxacin

>  <Catalog Number> (231)
S1340

>  <Synonyms> (231)
Gatiflo,Tequin and Zymar

>  <Target> (231)
Topoisomerase

>  <Form> (231)
Free Base

>  <URL> (231)
http://www.selleckchem.com/products/Gatifloxacin.html

>  <CAS Number> (231)
112811-59-3

>  <ALogP> (231)
-0.909

>  <HBA_Count> (231)
3

>  <HBD_Count> (231)
1

>  <Num_RotatableBonds> (231)
4

>  <Name> (231)
Gatifloxacin.cdx

$$$$
Genistein.cdx
csChFnd80/08181710342D

 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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    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C15H10O5

>  <MolWeight> (232)
270.2369

>  <Item Name> (232)
Genistein

>  <Catalog Number> (232)
S1342

>  <Synonyms> (232)
N/A

>  <Target> (232)
Topoisomerase
EGFR

>  <Form> (232)
Free Base

>  <URL> (232)
http://www.selleckchem.com/products/Genistein.html

>  <CAS Number> (232)
446-72-0

>  <ALogP> (232)
2.14

>  <HBA_Count> (232)
2

>  <HBD_Count> (232)
3

>  <Num_RotatableBonds> (232)
1

>  <Name> (232)
Genistein.cdx

$$$$
Ginkgolide B.cdx
csChFnd80/08181710342D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C20H24O10

>  <MolWeight> (233)
424.39856

>  <Item Name> (233)
Ginkgolide B

>  <Catalog Number> (233)
S1343

>  <Synonyms> (233)
BN 52021

>  <Target> (233)
PAFR

>  <Form> (233)
Free Base

>  <URL> (233)
http://www.selleckchem.com/products/Ginkgolide-B.html

>  <CAS Number> (233)
15291-77-7

>  <ALogP> (233)
-0.854

>  <HBA_Count> (233)
7

>  <HBD_Count> (233)
2

>  <Num_RotatableBonds> (233)
1

>  <Name> (233)
Ginkgolide B.cdx

$$$$
Glimepiride.cdx
csChFnd80/08181710342D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C24H34N4O5S

>  <MolWeight> (234)
490.61556

>  <Item Name> (234)
Glimepiride

>  <Catalog Number> (234)
S1344

>  <Synonyms> (234)
Amaryl, Glista OD

>  <Target> (234)
DPP-4

>  <Form> (234)
Free Base

>  <URL> (234)
http://www.selleckchem.com/products/Glimepiride.html

>  <CAS Number> (234)
93479-97-1

>  <ALogP> (234)
3.781

>  <HBA_Count> (234)
5

>  <HBD_Count> (234)
3

>  <Num_RotatableBonds> (234)
7

>  <Name> (234)
Glimepiride.cdx

$$$$
TG100-115.cdx
csChFnd80/08181710342D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C18H14N6O2

>  <MolWeight> (235)
346.34276

>  <Item Name> (235)
TG100-115

>  <Catalog Number> (235)
S1352

>  <Synonyms> (235)
N/A

>  <Target> (235)
PI3K

>  <Form> (235)
Free Base

>  <URL> (235)
http://www.selleckchem.com/products/TG100-115.html

>  <CAS Number> (235)
677297-51-7

>  <ALogP> (235)
2.687

>  <HBA_Count> (235)
4

>  <HBD_Count> (235)
4

>  <Num_RotatableBonds> (235)
2

>  <Name> (235)
TG100-115.cdx

$$$$
Ketoconazole.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C26H28Cl2N4O4

>  <MolWeight> (236)
531.43092

>  <Item Name> (236)
Ketoconazole

>  <Catalog Number> (236)
S1353

>  <Synonyms> (236)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (236)
P450

>  <Form> (236)
Free Base

>  <URL> (236)
http://www.selleckchem.com/products/Ketoconazole.html

>  <CAS Number> (236)
65277-42-1

>  <ALogP> (236)
3.61

>  <HBA_Count> (236)
5

>  <HBD_Count> (236)
0

>  <Num_RotatableBonds> (236)
7

>  <Name> (236)
Ketoconazole.cdx

$$$$
Lansoprazole.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C16H14F3N3O2S

>  <MolWeight> (237)
369.3614696

>  <Item Name> (237)
Lansoprazole

>  <Catalog Number> (237)
S1354

>  <Synonyms> (237)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (237)
Proton Pump

>  <Form> (237)
Free Base

>  <URL> (237)
http://www.selleckchem.com/products/Lansoprazole.html

>  <CAS Number> (237)
103577-45-3

>  <ALogP> (237)
3.442

>  <HBA_Count> (237)
4

>  <HBD_Count> (237)
1

>  <Num_RotatableBonds> (237)
6

>  <Name> (237)
Lansoprazole.cdx

$$$$
Levetiracetam.cdx
csChFnd80/08181710342D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C8H14N2O2

>  <MolWeight> (238)
170.20896

>  <Item Name> (238)
Levetiracetam

>  <Catalog Number> (238)
S1356

>  <Synonyms> (238)
Keppra, Keppra XR

>  <Target> (238)
Calcium Channel

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/Levetiracetam.html

>  <CAS Number> (238)
102767-28-2

>  <ALogP> (238)
-0.304

>  <HBA_Count> (238)
2

>  <HBD_Count> (238)
1

>  <Num_RotatableBonds> (238)
3

>  <Name> (238)
Levetiracetam.cdx

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/08181710342D

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Histamine Receptor

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PLK

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Sodium Salt

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243

>  <Formula> (243)
C27H41NO6S

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507.68254

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Epothilone B (EPO906, Patupilone)

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S1364

>  <Synonyms> (243)
N/A

>  <Target> (243)
Microtubule Associated

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Free Base

>  <URL> (243)
http://www.selleckchem.com/products/Epothilone-B.html

>  <CAS Number> (243)
152044-54-7

>  <ALogP> (243)
3.779

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5

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2

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2

>  <Name> (243)
EpothiloneB.cdx

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (244)
244

>  <Formula> (244)
C22H19Cl3N8

>  <MolWeight> (244)
501.79886

>  <Item Name> (244)
CHIR-99021 (CT99021) HCl

>  <Catalog Number> (244)
S2924

>  <Synonyms> (244)
N/A

>  <Target> (244)
PI3K/Akt/mTOR

>  <Form> (244)
Hydrochloride

>  <URL> (244)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

>  <CAS Number> (244)
252917-06-9 (free base)

>  <ALogP> (244)
4.858

>  <HBA_Count> (244)
4

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3

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7

>  <Name> (244)
CHIR-99021 (CT99021) hcl.cdx

$$$$
BMS707035.cdx
csChFnd80/08181710342D

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245

>  <Formula> (245)
C17H19FN4O5S

>  <MolWeight> (245)
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>  <Item Name> (245)
BMS-707035

>  <Catalog Number> (245)
S1366

>  <Synonyms> (245)
N/A

>  <Target> (245)
Integrase

>  <Form> (245)
Free Base

>  <URL> (245)
http://www.selleckchem.com/products/BMS-707035.html

>  <CAS Number> (245)
729607-74-3

>  <ALogP> (245)
0.385

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5

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2

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4

>  <Name> (245)
BMS707035.cdx

$$$$
Amonafide.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (246)
246

>  <Formula> (246)
C16H17N3O2

>  <MolWeight> (246)
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>  <Item Name> (246)
Amonafide

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S1367

>  <Synonyms> (246)
AS1413, Xanafide, Quinamed

>  <Target> (246)
Topoisomerase

>  <Form> (246)
Free Base

>  <URL> (246)
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>  <CAS Number> (246)
69408-81-7

>  <ALogP> (246)
1.162

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1

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>  <Name> (246)
Amonafide.cdx

$$$$
Acitretin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C21H26O3

>  <MolWeight> (247)
326.42934

>  <Item Name> (247)
Acitretin

>  <Catalog Number> (247)
S1368

>  <Synonyms> (247)
Soriatane

>  <Target> (247)
Retinoid Receptor

>  <Form> (247)
Free Base

>  <URL> (247)
http://www.selleckchem.com/products/Acitretin.html

>  <CAS Number> (247)
55079-83-9

>  <ALogP> (247)
5.665

>  <HBA_Count> (247)
2

>  <HBD_Count> (247)
0

>  <Num_RotatableBonds> (247)
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>  <Name> (247)
Acitretin.cdx

$$$$
Gestodene.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (248)
248

>  <Formula> (248)
C21H26O2

>  <MolWeight> (248)
310.42994

>  <Item Name> (248)
Gestodene

>  <Catalog Number> (248)
S1376

>  <Synonyms> (248)
N/A

>  <Target> (248)
Estrogen/progestogen Receptor

>  <Form> (248)
Free Base

>  <URL> (248)
http://www.selleckchem.com/products/Gestodene.html

>  <CAS Number> (248)
60282-87-3

>  <ALogP> (248)
4.462

>  <HBA_Count> (248)
1

>  <HBD_Count> (248)
0

>  <Num_RotatableBonds> (248)
1

>  <Name> (248)
Gestodene.cdx

$$$$
Drospirenone.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C24H30O3

>  <MolWeight> (249)
366.4932

>  <Item Name> (249)
Drospirenone

>  <Catalog Number> (249)
S1377

>  <Synonyms> (249)
Angeliq

>  <Target> (249)
Estrogen/progestogen Receptor

>  <Form> (249)
Free Base

>  <URL> (249)
http://www.selleckchem.com/products/Drospirenone.html

>  <CAS Number> (249)
67392-87-4

>  <ALogP> (249)
3.383

>  <HBA_Count> (249)
3

>  <HBD_Count> (249)
0

>  <Num_RotatableBonds> (249)
0

>  <Name> (249)
Drospirenone.cdx

$$$$
Isotretinoin.cdx
csChFnd80/08181710342D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C20H28O2

>  <MolWeight> (250)
300.43512

>  <Item Name> (250)
Isotretinoin

>  <Catalog Number> (250)
S1379

>  <Synonyms> (250)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (250)
Hydroxylase

>  <Form> (250)
Free Base

>  <URL> (250)
http://www.selleckchem.com/products/Isotretinoin.html

>  <CAS Number> (250)
4759-48-2

>  <ALogP> (250)
5.551

>  <HBA_Count> (250)
1

>  <HBD_Count> (250)
0

>  <Num_RotatableBonds> (250)
5

>  <Name> (250)
Isotretinoin.cdx

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/08181710342D

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  1  2  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
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 33 34  1  0  0  0  0
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 45 37  1  0  0  0  0
 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C37H48N4O5

>  <MolWeight> (251)
628.80082

>  <Item Name> (251)
Lopinavir (ABT-378)

>  <Catalog Number> (251)
S1380

>  <Synonyms> (251)
ABT-378

>  <Target> (251)
HIV Protease

>  <Form> (251)
Free Base

>  <URL> (251)
http://www.selleckchem.com/products/Lopinavir.html

>  <CAS Number> (251)
192725-17-0

>  <ALogP> (251)
4.926

>  <HBA_Count> (251)
4

>  <HBD_Count> (251)
4

>  <Num_RotatableBonds> (251)
15

>  <Name> (251)
LOPINAVIR (lopinavir).cdx

$$$$
Meropenem.cdx
csChFnd80/08181710342D

 26 28  0  0  0  0  0  0  0  0999 V2000
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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  1  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 22 23  2  0  0  0  0
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M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C17H25N3O5S

>  <MolWeight> (252)
383.4625

>  <Item Name> (252)
Meropenem

>  <Catalog Number> (252)
S1381

>  <Synonyms> (252)
Merrem, Meronem

>  <Target> (252)
Antifection

>  <Form> (252)
Free Base

>  <URL> (252)
http://www.selleckchem.com/products/Meropenem.html

>  <CAS Number> (252)
96036-03-2

>  <ALogP> (252)
-4.129

>  <HBA_Count> (252)
3

>  <HBD_Count> (252)
2

>  <Num_RotatableBonds> (252)
5

>  <Name> (252)
Meropenem.cdx

$$$$
Mianserin hydrochloride.cdx
csChFnd80/08181710342D

 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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    7.9798    0.2734    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
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 11  1  1  0  0  0  0
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 15  3  1  0  0  0  0
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 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C18H21ClN2

>  <MolWeight> (253)
300.82574

>  <Item Name> (253)
Mianserin hydrochloride

>  <Catalog Number> (253)
S1382

>  <Synonyms> (253)
Bolvidon, Norval, Tolvon

>  <Target> (253)
Histamine Receptor(HT receptor)

>  <Form> (253)
Hydrochloride

>  <URL> (253)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

>  <CAS Number> (253)
21535-47-7

>  <ALogP> (253)
4.088

>  <HBA_Count> (253)
0

>  <HBD_Count> (253)
0

>  <Num_RotatableBonds> (253)
0

>  <Name> (253)
Mianserin hydrochloride.cdx

$$$$
Mosapride citrate.cdx
csChFnd80/08181710342D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 28 23  1  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C27H33ClFN3O10

>  <MolWeight> (254)
614.0164232

>  <Item Name> (254)
Mosapride citrate

>  <Catalog Number> (254)
S1385

>  <Synonyms> (254)
TAK-370, AS-4370, Gasmot

>  <Target> (254)
5-HT Receptor

>  <Form> (254)
Citrate

>  <URL> (254)
http://www.selleckchem.com/products/Mosapride-citrate.html

>  <CAS Number> (254)
112885-42-4

>  <ALogP> (254)
-1.422

>  <HBA_Count> (254)
6

>  <HBD_Count> (254)
2

>  <Num_RotatableBonds> (254)
12

>  <Name> (254)
Mosapride citrate.cdx

$$$$
Nafamostat mesylate.cdx
csChFnd80/08181710342D

 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
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255

>  <Formula> (255)
C21H25N5O8S2

>  <MolWeight> (255)
539.5819

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Nafamostat mesylate

>  <Catalog Number> (255)
S1386

>  <Synonyms> (255)
Futhan, FUT-175

>  <Target> (255)
Proteasome

>  <Form> (255)
Dimesylate

>  <URL> (255)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (255)
82956-11-4

>  <ALogP> (255)
1.364

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2

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3

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>  <Name> (255)
Nafamostat mesylate.cdx

$$$$
Naftopidil.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C24H30Cl2N2O3

>  <MolWeight> (256)
465.4126

>  <Item Name> (256)
Naftopidil Dihydrochloride

>  <Catalog Number> (256)
S1387

>  <Synonyms> (256)
Flivas, KT-611, Avishot

>  <Target> (256)
Adrenergic Receptor

>  <Form> (256)
Dihydrochloride

>  <URL> (256)
http://www.selleckchem.com/products/Naftopidil-Dihydrochloride.html

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57149-08-3

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7

>  <Name> (256)
Naftopidil.cdx

$$$$
Omeprazole.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C17H19N3O3S

>  <MolWeight> (257)
345.41606

>  <Item Name> (257)
Omeprazole (Prilosec)

>  <Catalog Number> (257)
S1389

>  <Synonyms> (257)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (257)
Proton Pump, ATPase

>  <Form> (257)
Free Base

>  <URL> (257)
http://www.selleckchem.com/products/Omeprazole.html

>  <CAS Number> (257)
73590-58-6

>  <ALogP> (257)
2.904

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5

>  <HBD_Count> (257)
1

>  <Num_RotatableBonds> (257)
5

>  <Name> (257)
Omeprazole.cdx

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C18H20ClN3O

>  <MolWeight> (258)
329.8239

>  <Item Name> (258)
Ondansetron hydrochloride (Zofran)

>  <Catalog Number> (258)
S1390

>  <Synonyms> (258)
Ondemet, Emeset, Emetron

>  <Target> (258)
5-HT Receptor

>  <Form> (258)
Hydrochloride

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

>  <CAS Number> (258)
99614-01-4

>  <ALogP> (258)
3.016

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2

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0

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>  <Name> (258)
Ondansetron hydrochloride.cdx

$$$$
Pelitinib.cdx
csChFnd80/08181710342D

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   15.7280    2.0951    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
   14.5156    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    1.3976    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
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 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
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 29 30  1  0  0  0  0
 30 31  2  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> (259)
259

>  <Formula> (259)
C24H23ClFN5O2

>  <MolWeight> (259)
467.9231232

>  <Item Name> (259)
Pelitinib (EKB-569)

>  <Catalog Number> (259)
S1392

>  <Synonyms> (259)
WAY-EKB 569

>  <Target> (259)
EGFR

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/Pelitinib.html

>  <CAS Number> (259)
257933-82-7

>  <ALogP> (259)
4.455

>  <HBA_Count> (259)
3

>  <HBD_Count> (259)
2

>  <Num_RotatableBonds> (259)
8

>  <Name> (259)
Pelitinib.cdx

$$$$
Pizotifen malate.cdx
csChFnd80/08181710342D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
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 22 25  1  0  0  0  0
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 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C23H27NO5S

>  <MolWeight> (260)
429.52918

>  <Item Name> (260)
Pizotifen malate

>  <Catalog Number> (260)
S1394

>  <Synonyms> (260)
Sandomigran, pizotyline

>  <Target> (260)
5-HT Receptor

>  <Form> (260)
Malate

>  <URL> (260)
http://www.selleckchem.com/products/Pizotifen-malate.html

>  <CAS Number> (260)
5189-11-7

>  <ALogP> (260)
0.292

>  <HBA_Count> (260)
2

>  <HBD_Count> (260)
1

>  <Num_RotatableBonds> (260)
3

>  <Name> (260)
Pizotifen malate.cdx

$$$$
resveratrol.cdx
csChFnd80/08181710342D

 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
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (261)
261

>  <Formula> (261)
C14H12O3

>  <MolWeight> (261)
228.24328

>  <Item Name> (261)
Resveratrol

>  <Catalog Number> (261)
S1396

>  <Synonyms> (261)
N/A

>  <Target> (261)
Sirtuin

>  <Form> (261)
Free Base

>  <URL> (261)
http://www.selleckchem.com/products/Resveratrol.html

>  <CAS Number> (261)
501-36-0

>  <ALogP> (261)
3.09

>  <HBA_Count> (261)
0

>  <HBD_Count> (261)
3

>  <Num_RotatableBonds> (261)
2

>  <Name> (261)
resveratrol.cdx

$$$$
Rocuronium bromide.cdx
csChFnd80/08181710342D

 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
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8497    4.2000    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
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 28 23  1  0  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 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 18  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C32H53BrN2O4

>  <MolWeight> (262)
609.67822

>  <Item Name> (262)
Rocuronium bromide

>  <Catalog Number> (262)
S1397

>  <Synonyms> (262)
Zemuron, Esmeron

>  <Target> (262)
AChR

>  <Form> (262)
Bromide

>  <URL> (262)
http://www.selleckchem.com/products/Rocuronium-bromide.html

>  <CAS Number> (262)
119302-91-9

>  <ALogP> (262)
0.282

>  <HBA_Count> (262)
3

>  <HBD_Count> (262)
1

>  <Num_RotatableBonds> (262)
6

>  <Name> (262)
Rocuronium bromide.cdx

$$$$
Stavudine.cdx
csChFnd80/08181710342D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.1380    2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    2.7798    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0593    4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (263)
263

>  <Formula> (263)
C10H12N2O4

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Reverse Transcriptase

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Stavudine.cdx

$$$$

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264

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C23H34N5O14P

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Tenofovir Disoproxil Fumarate

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S1400

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Viread

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Reverse Transcriptase

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Fumarate

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http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

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202138-50-9

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$$$$
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csChFnd80/08181710342D

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Viread

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Reverse Transcriptase

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147127-20-6

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-0.772

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Tenofovir(PMPA).cdx

$$$$
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csChFnd80/08181710342D

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266

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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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S1130.cdx

$$$$
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>  <Mol_ID> (267)
267

>  <Formula> (267)
C29H39N5O8

>  <MolWeight> (267)
585.64866

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Tigecycline

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>  <Synonyms> (267)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (267)
Antifection

>  <Form> (267)
Free Base

>  <URL> (267)
http://www.selleckchem.com/products/Tigecycline.html

>  <CAS Number> (267)
220620-09-7

>  <ALogP> (267)
-0.381

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4

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Tigecycline.cdx

$$$$
Trilostane.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C20H27NO3

>  <MolWeight> (268)
329.43328

>  <Item Name> (268)
Trilostane

>  <Catalog Number> (268)
S1404

>  <Synonyms> (268)
Vetoryl

>  <Target> (268)
Dehydrogenase

>  <Form> (268)
Free Base

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

>  <CAS Number> (268)
13647-35-3

>  <ALogP> (268)
2.434

>  <HBA_Count> (268)
1

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2

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0

>  <Name> (268)
Trilostane.cdx

$$$$
Vecuronium Bromide.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (269)
269

>  <Formula> (269)
C34H57BrN2O4

>  <MolWeight> (269)
637.73138

>  <Item Name> (269)
Vecuronium Bromide

>  <Catalog Number> (269)
S1405

>  <Synonyms> (269)
Norcuron, Org NC 45

>  <Target> (269)
AChR

>  <Form> (269)
Bromide

>  <URL> (269)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

>  <CAS Number> (269)
50700-72-6

>  <ALogP> (269)
1.73

>  <HBA_Count> (269)
4

>  <HBD_Count> (269)
0

>  <Num_RotatableBonds> (269)
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>  <Name> (269)
Vecuronium Bromide.cdx

$$$$
bimatoprost.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (270)
270

>  <Formula> (270)
C25H37NO4

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

>  <Catalog Number> (270)
S1407

>  <Synonyms> (270)
Lumigan

>  <Target> (270)
Immunology & Inflammation related

>  <Form> (270)
Free Base

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

>  <CAS Number> (270)
155206-00-1

>  <ALogP> (270)
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>  <Name> (270)
bimatoprost.cdx

$$$$
Linezolid.cdx
csChFnd80/08181710342D

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 13  8  1  0  0  0  0
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 18  7  1  0  0  0  0
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M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C16H20FN3O4

>  <MolWeight> (271)
337.3461032

>  <Item Name> (271)
Linezolid (Zyvox)

>  <Catalog Number> (271)
S1408

>  <Synonyms> (271)
Zyvoxid, Zyvoxam

>  <Target> (271)
Antifection

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/Linezolid(Zyvox).html

>  <CAS Number> (271)
165800-03-3

>  <ALogP> (271)
0.894

>  <HBA_Count> (271)
4

>  <HBD_Count> (271)
1

>  <Num_RotatableBonds> (271)
4

>  <Name> (271)
Linezolid.cdx

$$$$
Alfuzosin HCl.cdx
csChFnd80/08181710342D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 21 22  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C19H28ClN5O4

>  <MolWeight> (272)
425.90972

>  <Item Name> (272)
Alfuzosin hydrochloride (Uroxatral)

>  <Catalog Number> (272)
S1409

>  <Synonyms> (272)
Uroxatral

>  <Target> (272)
Adrenergic Receptor

>  <Form> (272)
Hydrochloride

>  <URL> (272)
http://www.selleckchem.com/products/Alfuzosin-hydrochloride.html

>  <CAS Number> (272)
81403-68-1

>  <ALogP> (272)
1.8

>  <HBA_Count> (272)
6

>  <HBD_Count> (272)
2

>  <Num_RotatableBonds> (272)
8

>  <Name> (272)
Alfuzosin HCl.cdx

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/08181710342D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C16H18ClNO6S2

>  <MolWeight> (273)
419.90022

>  <Item Name> (273)
Clopidogrel (Plavix)

>  <Catalog Number> (273)
S1415

>  <Synonyms> (273)
Iscover

>  <Target> (273)
P2 Receptor

>  <Form> (273)
Sulfate

>  <URL> (273)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

>  <CAS Number> (273)
120202-66-6

>  <ALogP> (273)
3.128

>  <HBA_Count> (273)
2

>  <HBD_Count> (273)
0

>  <Num_RotatableBonds> (273)
4

>  <Name> (273)
Clopidogrel bisulfate.cdx

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/08181710342D

 10  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C5H10ClNO3

>  <MolWeight> (274)
167.5908

>  <Item Name> (274)
5-Aminolevulinic acid hydrochloride

>  <Catalog Number> (274)
S2553

>  <Synonyms> (274)
Levulan, ALA

>  <Target> (274)
Others

>  <Form> (274)
Hydrochloride

>  <URL> (274)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

>  <CAS Number> (274)
5451-09-2

>  <ALogP> (274)
-3.318

>  <HBA_Count> (274)
2

>  <HBD_Count> (274)
1

>  <Num_RotatableBonds> (274)
4

>  <Name> (274)
5-Aminolevulinic acid hydrochloride.cdx

$$$$
Droxinostat.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C11H14ClNO3

>  <MolWeight> (275)
243.68676

>  <Item Name> (275)
Droxinostat

>  <Catalog Number> (275)
S1422

>  <Synonyms> (275)
N/A

>  <Target> (275)
HDAC

>  <Form> (275)
Free Base

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

>  <CAS Number> (275)
99873-43-5

>  <ALogP> (275)
2.4

>  <HBA_Count> (275)
2

>  <HBD_Count> (275)
1

>  <Num_RotatableBonds> (275)
5

>  <Name> (275)
Droxinostat.cdx

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/08181710342D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C24H35Cl2N3O4

>  <MolWeight> (276)
500.4584

>  <Item Name> (276)
Ranolazine dihydrochloride

>  <Catalog Number> (276)
S1425

>  <Synonyms> (276)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (276)
Calcium Channel

>  <Form> (276)
Dihydrochloride

>  <URL> (276)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

>  <CAS Number> (276)
95635-56-6

>  <ALogP> (276)
3.755

>  <HBA_Count> (276)
3

>  <HBD_Count> (276)
2

>  <Num_RotatableBonds> (276)
9

>  <Name> (276)
Ranolazine dihydrochloride.cdx

$$$$
Repaglinide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C27H36N2O4

>  <MolWeight> (277)
452.58574

>  <Item Name> (277)
Repaglinide

>  <Catalog Number> (277)
S1426

>  <Synonyms> (277)
Prandin, GlucoNorm, NovoNorm

>  <Target> (277)
Potassium Channel

>  <Form> (277)
Free Base

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

>  <CAS Number> (277)
135062-02-1

>  <ALogP> (277)
5.307

>  <HBA_Count> (277)
3

>  <HBD_Count> (277)
1

>  <Num_RotatableBonds> (277)
10

>  <Name> (277)
Repaglinide.cdx

$$$$
Rolipram.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C16H21NO3

>  <MolWeight> (278)
275.34284

>  <Item Name> (278)
Rolipram

>  <Catalog Number> (278)
S1430

>  <Synonyms> (278)
N/A

>  <Target> (278)
PDE

>  <Form> (278)
Free Base

>  <URL> (278)
http://www.selleckchem.com/products/Rolipram.html

>  <CAS Number> (278)
61413-54-5

>  <ALogP> (278)
2.349

>  <HBA_Count> (278)
3

>  <HBD_Count> (278)
1

>  <Num_RotatableBonds> (278)
4

>  <Name> (278)
Rolipram.cdx

$$$$
A 922500.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (279)
279

>  <Formula> (279)
C26H24N2O4

>  <MolWeight> (279)
428.47976

>  <Item Name> (279)
A 922500

>  <Catalog Number> (279)
S2674

>  <Synonyms> (279)
N/A

>  <Target> (279)
Diacylglycerol Acyltransferase 1

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/a-922500.html

>  <CAS Number> (279)
959122-11-3

>  <ALogP> (279)
4.636

>  <HBA_Count> (279)
3

>  <HBD_Count> (279)
2

>  <Num_RotatableBonds> (279)
6

>  <Name> (279)
A 922500.cdx

$$$$
Sildenafil citrate.cdx
csChFnd80/08181710342D

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   10.0662   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   11.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3977   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3977   12.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 15  8  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C28H38N6O11S

>  <MolWeight> (280)
666.69992

>  <Item Name> (280)
Sildenafil citrate

>  <Catalog Number> (280)
S1431

>  <Synonyms> (280)
Viagra, Revatio

>  <Target> (280)
PDE

>  <Form> (280)
Citrate

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

>  <CAS Number> (280)
171599-83-0

>  <ALogP> (280)
-2.107

>  <HBA_Count> (280)
9

>  <HBD_Count> (280)
1

>  <Num_RotatableBonds> (280)
12

>  <Name> (280)
Sildenafil citrate.cdx

$$$$

csChFnd80/08181710342D

 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
    7.6498   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8519   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0125   -6.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9770   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6143   -7.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -9.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -5.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  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
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C18H27N3O6S

>  <MolWeight> (281)
413.48848

>  <Item Name> (281)
Sumatriptan succinate

>  <Catalog Number> (281)
S1432

>  <Synonyms> (281)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (281)
5-HT Receptor

>  <Form> (281)
Succinate

>  <URL> (281)
http://www.selleckchem.com/products/Sumatriptan-succinate.html

>  <CAS Number> (281)
103628-48-4

>  <ALogP> (281)
-1.958

>  <HBA_Count> (281)
4

>  <HBD_Count> (281)
2

>  <Num_RotatableBonds> (281)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/08181710342D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.8404   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.4457    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2998    8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073   10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   11.2799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   11.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    8.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   12.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   12.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521   11.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   11.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    8.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    7.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    6.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    4.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    2.3091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8964    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.4832    9.0707    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  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
  4  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  5  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  2  0  0  0  0
  1 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  2  1  0  0  0  0
  3 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
 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
 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C21H24ClN2NaO4S

>  <MolWeight> (282)
458.93403

>  <Item Name> (282)
Tianeptine sodium

>  <Catalog Number> (282)
S1436

>  <Synonyms> (282)
Stablon, Coaxil, Tatinol

>  <Target> (282)
5-HT Receptor

>  <Form> (282)
Sodium Salt

>  <URL> (282)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (282)
30123-17-2

>  <ALogP> (282)
2.453

>  <HBA_Count> (282)
2

>  <HBD_Count> (282)
1

>  <Num_RotatableBonds> (282)
8

>  <Name> (282)
Tianeptine sodium salt.cdx

$$$$
Topiramate.cdx
csChFnd80/08181710342D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C12H21NO8S

>  <MolWeight> (283)
339.36204

>  <Item Name> (283)
Topiramate

>  <Catalog Number> (283)
S1438

>  <Synonyms> (283)
Topamax

>  <Target> (283)
Carbonic Anhydrase

>  <Form> (283)
Free Base

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

>  <CAS Number> (283)
97240-79-4

>  <ALogP> (283)
-1.932

>  <HBA_Count> (283)
6

>  <HBD_Count> (283)
1

>  <Num_RotatableBonds> (283)
3

>  <Name> (283)
Topiramate.cdx

$$$$
Tranilast.cdx
csChFnd80/08181710342D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    6.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C18H17NO5

>  <MolWeight> (284)
327.33128

>  <Item Name> (284)
Tranilast (SB 252218)

>  <Catalog Number> (284)
S1439

>  <Synonyms> (284)
Rizaben, MK 341, Tranpro

>  <Target> (284)
Immunology & Inflammation related

>  <Form> (284)
Free Base

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

>  <CAS Number> (284)
53902-12-8
53902-12-8

>  <ALogP> (284)
2.679

>  <HBA_Count> (284)
4

>  <HBD_Count> (284)
1

>  <Num_RotatableBonds> (284)
6

>  <Name> (284)
Tranilast.cdx

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/08181710342D

 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
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    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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
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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
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C17H28ClNO2

>  <MolWeight> (285)
313.86272

>  <Item Name> (285)
Venlafaxine HCl

>  <Catalog Number> (285)
S1441

>  <Synonyms> (285)
Effexor, Efexor

>  <Target> (285)
5-HT Receptor

>  <Form> (285)
Hydrochloride

>  <URL> (285)
http://www.selleckchem.com/products/Venlafaxine-hydrochloride.html

>  <CAS Number> (285)
99300-78-4

>  <ALogP> (285)
3.404

>  <HBA_Count> (285)
1

>  <HBD_Count> (285)
0

>  <Num_RotatableBonds> (285)
5

>  <Name> (285)
Venlafaxine hydrochloride.cdx

$$$$
Voriconazole.cdx
csChFnd80/08181710342D

 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
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    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1899    7.4041    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
  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
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 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
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 21 22  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C16H14F3N5O

>  <MolWeight> (286)
349.3104696

>  <Item Name> (286)
Voriconazole

>  <Catalog Number> (286)
S1442

>  <Synonyms> (286)
Vfend

>  <Target> (286)
P450

>  <Form> (286)
Free Base

>  <URL> (286)
http://www.selleckchem.com/products/Voriconazole.html

>  <CAS Number> (286)
137234-62-9

>  <ALogP> (286)
2.071

>  <HBA_Count> (286)
4

>  <HBD_Count> (286)
0

>  <Num_RotatableBonds> (286)
5

>  <Name> (286)
Voriconazole.cdx

$$$$
Zileuton.cdx
csChFnd80/08181710342D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C11H12N2O2S

>  <MolWeight> (287)
236.29018

>  <Item Name> (287)
Zileuton

>  <Catalog Number> (287)
S1443

>  <Synonyms> (287)
ZYFLO

>  <Target> (287)
Lipoxygenase

>  <Form> (287)
Free Base

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

>  <CAS Number> (287)
111406-87-2

>  <ALogP> (287)
2.184

>  <HBA_Count> (287)
1

>  <HBD_Count> (287)
1

>  <Num_RotatableBonds> (287)
2

>  <Name> (287)
Zileuton.cdx

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/08181710342D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2530    3.2522    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
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  8  9  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C21H22Cl2N4OS

>  <MolWeight> (288)
449.39658

>  <Item Name> (288)
Ziprasidone hydrochloride

>  <Catalog Number> (288)
S1444

>  <Synonyms> (288)
Geodon, Zeldox

>  <Target> (288)
5-HT Receptor,Dopamine Receptor

>  <Form> (288)
Hydrochloride

>  <URL> (288)
http://www.selleckchem.com/products/Ziprasidone-hydrochloride.html

>  <CAS Number> (288)
122883-93-6

>  <ALogP> (288)
4.641

>  <HBA_Count> (288)
2

>  <HBD_Count> (288)
1

>  <Num_RotatableBonds> (288)
4

>  <Name> (288)
Ziprasidone hydrochloride.cdx

$$$$
Zonisamide.cdx
csChFnd80/08181710342D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C8H8N2O3S

>  <MolWeight> (289)
212.22572

>  <Item Name> (289)
Zonisamide

>  <Catalog Number> (289)
S1445

>  <Synonyms> (289)
Zonegran

>  <Target> (289)
Sodium Channel

>  <Form> (289)
Free Base

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

>  <CAS Number> (289)
68291-97-4

>  <ALogP> (289)
0.411

>  <HBA_Count> (289)
4

>  <HBD_Count> (289)
1

>  <Num_RotatableBonds> (289)
2

>  <Name> (289)
Zonisamide.cdx

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/08181710342D

 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
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   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> (290)
290

>  <Formula> (290)
C31H31ClFN7O2

>  <MolWeight> (290)
588.0749432

>  <Item Name> (290)
Aurora A Inhibitor I

>  <Catalog Number> (290)
S1451

>  <Synonyms> (290)
N/A

>  <Target> (290)
Aurora Kinase

>  <Form> (290)
Free Base

>  <URL> (290)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

>  <CAS Number> (290)
1158838-45-9

>  <ALogP> (290)
5.621

>  <HBA_Count> (290)
4

>  <HBD_Count> (290)
3

>  <Num_RotatableBonds> (290)
9

>  <Name> (290)
Aurora A Inhibitor I.cdx

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/08181710342D

 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
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    3.4951    0.0000 C   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
    8.4744    4.1951    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
  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
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C30H33ClN4O2

>  <MolWeight> (291)
517.06162

>  <Item Name> (291)
Ispinesib (SB-715992)

>  <Catalog Number> (291)
S1452

>  <Synonyms> (291)
N/A

>  <Target> (291)
Kinesin

>  <Form> (291)
Free Base

>  <URL> (291)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (291)
336113-53-2

>  <ALogP> (291)
5.259

>  <HBA_Count> (291)
3

>  <HBD_Count> (291)
1

>  <Num_RotatableBonds> (291)
9

>  <Name> (291)
Ispinesib, SB-715992.cdx

$$$$
Tipifarnib.cdx
csChFnd80/08181710342D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    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
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
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 21 25  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C27H22Cl2N4O

>  <MolWeight> (292)
489.39578

>  <Item Name> (292)
Tipifarnib (Zarnestra)

>  <Catalog Number> (292)
S1453

>  <Synonyms> (292)
R115777

>  <Target> (292)
Farnesyltransferase, Ras

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

>  <CAS Number> (292)
192185-72-1

>  <ALogP> (292)
4.808

>  <HBA_Count> (292)
2

>  <HBD_Count> (292)
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C14H8N2O

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220.22612

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SP600125

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S1460

>  <Synonyms> (297)
N/A

>  <Target> (297)
JNK

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/SP600125.html

>  <CAS Number> (297)
129-56-6

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2.994

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sp600125.cdx

$$$$
FG-4592.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (298)
298

>  <Formula> (298)
C19H16N2O5

>  <MolWeight> (298)
352.34074

>  <Item Name> (298)
Roxadustat (FG-4592)

>  <Catalog Number> (298)
S1007

>  <Synonyms> (298)
N/A

>  <Target> (298)
HIF

>  <Form> (298)
Free Base

>  <URL> (298)
http://www.selleckchem.com/products/fg-4592.html

>  <CAS Number> (298)
808118-40-3

>  <ALogP> (298)
2.306

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4

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2

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>  <Name> (298)
FG-4592.cdx

$$$$
Marbofloxacin.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (299)
299

>  <Formula> (299)
C17H19FN4O4

>  <MolWeight> (299)
362.3555632

>  <Item Name> (299)
Marbofloxacin

>  <Catalog Number> (299)
S1464

>  <Synonyms> (299)
Marbocyl, Zeniquin

>  <Target> (299)
Topoisomerase

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/Marbofloxacin.html

>  <CAS Number> (299)
115550-35-1

>  <ALogP> (299)
-2.038

>  <HBA_Count> (299)
3

>  <HBD_Count> (299)
0

>  <Num_RotatableBonds> (299)
2

>  <Name> (299)
Marbofloxacin.cdx

$$$$
Doxercalciferol.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (300)
300

>  <Formula> (300)
C28H44O2

>  <MolWeight> (300)
412.64776

>  <Item Name> (300)
Doxercalciferol (Hectorol)

>  <Catalog Number> (300)
S1467

>  <Synonyms> (300)
Hectorol

>  <Target> (300)
Vitamin

>  <Form> (300)
Free Base

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

>  <CAS Number> (300)
54573-75-0

>  <ALogP> (300)
6.337

>  <HBA_Count> (300)
0

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2

>  <Num_RotatableBonds> (300)
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>  <Name> (300)
Doxercalciferol.cdx

$$$$
Alfacalcidol.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C27H44O2

>  <MolWeight> (301)
400.63706

>  <Item Name> (301)
Alfacalcidol

>  <Catalog Number> (301)
S1468

>  <Synonyms> (301)
Alpha D3, Etalpha

>  <Target> (301)
Vitamin

>  <Form> (301)
Free Base

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

>  <CAS Number> (301)
41294-56-8

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6.53

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0

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2

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6

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Alfacalcidol.cdx

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/08181710342D

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302

>  <Formula> (302)
C21H25ClFN3O4

>  <MolWeight> (302)
437.8923032

>  <Item Name> (302)
Moxifloxacin hydrochloride

>  <Catalog Number> (302)
S1465

>  <Synonyms> (302)
Avelox, Avalox

>  <Target> (302)
Topoisomerase

>  <Form> (302)
Hydrochloride

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

>  <CAS Number> (302)
186826-86-8

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-0.32

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3

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1

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4

>  <Name> (302)
Moxifloxacin hydrochloride.cdx

$$$$
Cyclamic acid.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (303)
303

>  <Formula> (303)
C6H13NO3S

>  <MolWeight> (303)
179.23732

>  <Item Name> (303)
Cyclamic acid

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S4015

>  <Synonyms> (303)
N/A

>  <Target> (303)
Others

>  <Form> (303)
Free Base

>  <URL> (303)
http://www.selleckchem.com/products/cyclamic-acid.html

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100-88-9

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0.829

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0

>  <HBD_Count> (303)
1

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2

>  <Name> (303)
Cyclamic acid.cdx

$$$$
TSU-68 (SU6668).cdx
csChFnd80/08181710342D

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304

>  <Formula> (304)
C18H18N2O3

>  <MolWeight> (304)
310.34712

>  <Item Name> (304)
TSU-68 (SU6668, Orantinib)

>  <Catalog Number> (304)
S1470

>  <Synonyms> (304)
SU6668

>  <Target> (304)
VEGFR, PDGFR , FGFR

>  <Form> (304)
Free Base

>  <URL> (304)
http://www.selleckchem.com/products/TSU-68(SU6668).html

>  <CAS Number> (304)
252916-29-3

>  <ALogP> (304)
2.868

>  <HBA_Count> (304)
2

>  <HBD_Count> (304)
2

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4

>  <Name> (304)
TSU-68 (SU6668).cdx

$$$$
FCE28073.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (305)
305

>  <Formula> (305)
C18H23FN2O5S

>  <MolWeight> (305)
398.4490232

>  <Item Name> (305)
Safinamide Mesylate (FCE28073)

>  <Catalog Number> (305)
S1472

>  <Synonyms> (305)
FCE-28073(R-isomer), PNU-151774E, NW-1015

>  <Target> (305)
MAO

>  <Form> (305)
Mesylate

>  <URL> (305)
http://www.selleckchem.com/products/Safinamide-mesilate.html

>  <CAS Number> (305)
202825-46-5

>  <ALogP> (305)
2.064

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2

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2

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>  <Name> (305)
FCE28073.cdx

$$$$
GSK429286A.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C32H34Cl3F2N3O2

>  <MolWeight> (310)
636.9870664

>  <Item Name> (310)
LY335979 (Zosuquidar trihydrochloride)

>  <Catalog Number> (310)
S1481

>  <Synonyms> (310)
RS-33295-198

>  <Target> (310)
P-gp

>  <Form> (310)
Trihydrochloride

>  <URL> (310)
http://www.selleckchem.com/products/LY335979.html

>  <CAS Number> (310)
167465-36-3

>  <ALogP> (310)
5.845

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2

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1

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6

>  <Name> (310)
LY-335979.cdx

$$$$
BMS-790052.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C40H50N8O6

>  <MolWeight> (311)
738.875

>  <Item Name> (311)
Daclatasvir (BMS-790052)

>  <Catalog Number> (311)
S1482

>  <Synonyms> (311)
N/A

>  <Target> (311)
HCV Protease

>  <Form> (311)
Free Base

>  <URL> (311)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (311)
1009119-64-5

>  <ALogP> (311)
5.048

>  <HBA_Count> (311)
8

>  <HBD_Count> (311)
4

>  <Num_RotatableBonds> (311)
13

>  <Name> (311)
BMS-790052.cdx

$$$$
Iloperidone.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (312)
312

>  <Formula> (312)
C24H27FN2O4

>  <MolWeight> (312)
426.4805832

>  <Item Name> (312)
Iloperidone (Fanapt)

>  <Catalog Number> (312)
S1483

>  <Synonyms> (312)
Fanapta, Zomaril

>  <Target> (312)
5-HT Receptor

>  <Form> (312)
Free Base

>  <URL> (312)
http://www.selleckchem.com/products/Iloperidone(Fanapt).html

>  <CAS Number> (312)
133454-47-4

>  <ALogP> (312)
4.016

>  <HBA_Count> (312)
5

>  <HBD_Count> (312)
0

>  <Num_RotatableBonds> (312)
8

>  <Name> (312)
Iloperidone.cdx

$$$$
MC-1568.cdx
csChFnd80/08181710342D

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PLK

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CDK

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Amerge, Naramig

>  <Target> (317)
5-HT Receptor

>  <Form> (317)
Hydrochloride

>  <URL> (317)
http://www.selleckchem.com/products/Naratriptan(Amerge).html

>  <CAS Number> (317)
143388-64-1

>  <ALogP> (317)
2.435

>  <HBA_Count> (317)
2

>  <HBD_Count> (317)
2

>  <Num_RotatableBonds> (317)
5

>  <Name> (317)
Naratriptan Hydrochloride.cdx

$$$$

csChFnd80/08181710342D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (318)
318

>  <Formula> (318)
C14H16ClN3O4S2

>  <MolWeight> (318)
389.87754

>  <Item Name> (318)
PIK-93

>  <Catalog Number> (318)
S1489

>  <Synonyms> (318)
N/A

>  <Target> (318)
PI3K, VEGFR

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/PIK-93.html

>  <CAS Number> (318)
593960-11-3

>  <ALogP> (318)
1.076

>  <HBA_Count> (318)
4

>  <HBD_Count> (318)
3

>  <Num_RotatableBonds> (318)
6

$$$$
AP24534.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C29H27F3N6O

>  <MolWeight> (319)
532.5594896

>  <Item Name> (319)
Ponatinib (AP24534)

>  <Catalog Number> (319)
S1490

>  <Synonyms> (319)
N/A

>  <Target> (319)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/AP24534.html

>  <CAS Number> (319)
943319-70-8

>  <ALogP> (319)
4.884

>  <HBA_Count> (319)
3

>  <HBD_Count> (319)
1

>  <Num_RotatableBonds> (319)
7

>  <Name> (319)
AP24534.cdx

$$$$
Fludarabine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C10H12FN5O4

>  <MolWeight> (320)
285.2317832

>  <Item Name> (320)
Fludarabine (Fludara)

>  <Catalog Number> (320)
S1491

>  <Synonyms> (320)
F-ara-A, NSC 118218

>  <Target> (320)
STAT, DNA/RNA Synthesis

>  <Form> (320)
Free Base

>  <URL> (320)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

>  <CAS Number> (320)
21679-14-1

>  <ALogP> (320)
-1.312

>  <HBA_Count> (320)
4

>  <HBD_Count> (320)
4

>  <Num_RotatableBonds> (320)
2

>  <Name> (320)
Fludarabine.cdx

$$$$
LY2228820.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C26H37FN6O6S2

>  <MolWeight> (321)
612.7369832

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LY2228820

>  <Catalog Number> (321)
S1494

>  <Synonyms> (321)
N/A

>  <Target> (321)
p38 MAPK

>  <Form> (321)
Mesylate

>  <URL> (321)
http://www.selleckchem.com/products/LY2228820.html

>  <CAS Number> (321)
862507-23-1

>  <ALogP> (321)
5.117

>  <HBA_Count> (321)
3

>  <HBD_Count> (321)
2

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5

>  <Name> (321)
LY2228820.cdx

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (322)
322

>  <Formula> (322)
C22H29FO5

>  <MolWeight> (322)
392.4610632

>  <Item Name> (322)
Betamethasone (Celestone)

>  <Catalog Number> (322)
S1500

>  <Synonyms> (322)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470

>  <Target> (322)
Glucocorticoid Receptor

>  <Form> (322)
Free Base

>  <URL> (322)
http://www.selleckchem.com/products/Betamethasone-(Celestone).html

>  <CAS Number> (322)
378-44-9

>  <ALogP> (322)
1.708

>  <HBA_Count> (322)
2

>  <HBD_Count> (322)
2

>  <Num_RotatableBonds> (322)
2

>  <Name> (322)
CELESTONE (betamethasone).cdx

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/08181710342D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C23H31NO7

>  <MolWeight> (323)
433.49474

>  <Item Name> (323)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (323)
S1501

>  <Synonyms> (323)
CellCept, RS 61443, TM-MMF

>  <Target> (323)
Dehydrogenase

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (323)
128794-94-5

>  <ALogP> (323)
3.209

>  <HBA_Count> (323)
6

>  <HBD_Count> (323)
1

>  <Num_RotatableBonds> (323)
10

>  <Name> (323)
CELLCEPT (mycophenolate mofetil).cdx

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C10H14N4O4

>  <MolWeight> (324)
254.24256

>  <Item Name> (324)
Dyphylline (Dilor)

>  <Catalog Number> (324)
S1504

>  <Synonyms> (324)
Neothylline, Lufyllin, diprophylline

>  <Target> (324)
PDE

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

>  <CAS Number> (324)
479-18-5

>  <ALogP> (324)
-1.151

>  <HBA_Count> (324)
3

>  <HBD_Count> (324)
2

>  <Num_RotatableBonds> (324)
3

>  <Name> (324)
NEOTHYLLINE (dyphylline).cdx

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C13H17N5O8S2

>  <MolWeight> (325)
435.43278

>  <Item Name> (325)
Aztreonam (Azactam, Cayston)

>  <Catalog Number> (325)
S1505

>  <Synonyms> (325)
Monobactam, SQ 26776, Squibb 26776

>  <Target> (325)
Antifection

>  <Form> (325)
Free Base

>  <URL> (325)
http://www.selleckchem.com/products/Aztreonam(Azactam).html

>  <CAS Number> (325)
78110-38-0

>  <ALogP> (325)
-1.035

>  <HBA_Count> (325)
6

>  <HBD_Count> (325)
2

>  <Num_RotatableBonds> (325)
7

>  <Name> (325)
AZACTAM (aztreonam).cdx

$$$$
CIALIS (tadalafil).cdx
csChFnd80/08181710342D

 30 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C22H19N3O4

>  <MolWeight> (326)
389.40396

>  <Item Name> (326)
Tadalafil (Cialis)

>  <Catalog Number> (326)
S1512

>  <Synonyms> (326)
IC 351

>  <Target> (326)
PDE

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

>  <CAS Number> (326)
171596-29-5

>  <ALogP> (326)
2.183

>  <HBA_Count> (326)
4

>  <HBD_Count> (326)
1

>  <Num_RotatableBonds> (326)
1

>  <Name> (326)
CIALIS (tadalafil).cdx

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C62H111N11O12

>  <MolWeight> (327)
1202.61124

>  <Item Name> (327)
Cyclosporine (Neoral)

>  <Catalog Number> (327)
S1514

>  <Synonyms> (327)
Sandimmune, Gengraf, Restasis, Atopica, Sangcya

>  <Target> (327)
phosphatase

>  <Form> (327)
Free Base

>  <URL> (327)
http://www.selleckchem.com/products/Cyclosporine.html

>  <CAS Number> (327)
79217-60-0

>  <ALogP> (327)
4.333

>  <HBA_Count> (327)
11

>  <HBD_Count> (327)
5

>  <Num_RotatableBonds> (327)
15

>  <Name> (327)
NEORAL (cyclosporine).cdx

$$$$
SB 939.cdx
csChFnd80/08181710342D

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MEK

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Free Base

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BIX02188.cdx

$$$$
BIX02189.cdx
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>  <Mol_ID> (337)
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BIX 02189

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S1531

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MEK

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Free Base

>  <URL> (337)
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1094614-85-3

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BIX02189.cdx

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/08181710342D

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338

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C15H23ClN2O

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Milnacipran HCl

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S3140

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N/A

>  <Target> (338)
5-HT Receptor

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HCl

>  <URL> (338)
http://www.selleckchem.com/products/milnacipran-hydrochloride.html

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101152-94-7

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>  <Name> (338)
Milnacipran hydrochloride.cdx

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (339)
339

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C28H31BrN2O2

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S3144

>  <Synonyms> (339)
N/A

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AChR

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HBr

>  <URL> (339)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

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133099-07-7

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>  <Name> (339)
Darifenacin hydrobromide.cdx

$$$$
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M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C16H22ClN3

>  <MolWeight> (340)
291.81898

>  <Item Name> (340)
Tripelennamine HCl

>  <Catalog Number> (340)
S3146

>  <Synonyms> (340)
N/A

>  <Target> (340)
Histamine Receptor

>  <Form> (340)
HCl

>  <URL> (340)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

>  <CAS Number> (340)
154-69-8

>  <ALogP> (340)
3.484

>  <HBA_Count> (340)
1

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0

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6

>  <Name> (340)
Tripelennamine hydrochloride.cdx

$$$$
2-Thiouracil.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (341)
341

>  <Formula> (341)
C4H4N2OS

>  <MolWeight> (341)
128.15236

>  <Item Name> (341)
2-Thiouracil

>  <Catalog Number> (341)
S3100

>  <Synonyms> (341)
N/A

>  <Target> (341)
Others

>  <Form> (341)
Free Base

>  <URL> (341)
http://www.selleckchem.com/products/2-thiouracil.html

>  <CAS Number> (341)
141-90-2

>  <ALogP> (341)
0.081

>  <HBA_Count> (341)
1

>  <HBD_Count> (341)
2

>  <Num_RotatableBonds> (341)
0

>  <Name> (341)
2-Thiouracil.cdx

$$$$
AZD7762.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C17H19FN4O2S

>  <MolWeight> (342)
362.4217632

>  <Item Name> (342)
AZD7762

>  <Catalog Number> (342)
S1532

>  <Synonyms> (342)
N/A

>  <Target> (342)
Chk

>  <Form> (342)
Free Base

>  <URL> (342)
http://www.selleckchem.com/products/AZD7762.html

>  <CAS Number> (342)
860352-01-8

>  <ALogP> (342)
2.009

>  <HBA_Count> (342)
2

>  <HBD_Count> (342)
4

>  <Num_RotatableBonds> (342)
4

>  <Name> (342)
AZD7762.cdx

$$$$
R406 free base.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C22H23FN6O5

>  <MolWeight> (343)
470.4536232

>  <Item Name> (343)
R406(free base)

>  <Catalog Number> (343)
S1533

>  <Synonyms> (343)
N/A

>  <Target> (343)
Syk

>  <Form> (343)
Free Base

>  <URL> (343)
http://www.selleckchem.com/products/R406(free-base).html

>  <CAS Number> (343)
841290-80-0

>  <ALogP> (343)
3.881

>  <HBA_Count> (343)
8

>  <HBD_Count> (343)
3

>  <Num_RotatableBonds> (343)
7

>  <Name> (343)
R406 free base.cdx

$$$$
DMXAA.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (344)
344

>  <Formula> (344)
C17H14O4

>  <MolWeight> (344)
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>  <Item Name> (344)
DMXAA (Vadimezan)

>  <Catalog Number> (344)
S1537

>  <Synonyms> (344)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan

>  <Target> (344)
VDA

>  <Form> (344)
Free Base

>  <URL> (344)
http://www.selleckchem.com/products/DMXAA(ASA404).html

>  <CAS Number> (344)
117570-53-3

>  <ALogP> (344)
3.601

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3

>  <HBD_Count> (344)
0

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2

>  <Name> (344)
DMXAA.cdx

$$$$
Febuxostat.cdx
csChFnd80/08181710342D

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Adenuric

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Others

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Free Base

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http://www.selleckchem.com/products/Febuxostat(Uloric).html

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144060-53-7

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3.468

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0

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Febuxostat.cdx

$$$$
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csChFnd80/08181710342D

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S1548

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BMS-512148

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SGLT

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Free Base

>  <URL> (346)
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461432-26-8

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Dapagliflozin (BMS-512148).cdx

$$$$
Pimobendan.cdx
csChFnd80/08181710342D

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347

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C19H18N4O2

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Acardi, pimobendane

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PDE

>  <Form> (347)
Free Base

>  <URL> (347)
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74150-27-9

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Pimobendan.cdx

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/08181710342D

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Antifection

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Free Base

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3

>  <Name> (348)
ABELCET (amphotericin b).cdx

$$$$
Azelastine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C22H25Cl2N3O

>  <MolWeight> (349)
418.3594

>  <Item Name> (349)
Azelastine hydrochloride (Astelin)

>  <Catalog Number> (349)
S2552

>  <Synonyms> (349)
Allergodil, Rhinolast, Astelin, Optilas, Optivar

>  <Target> (349)
Histamine Receptor

>  <Form> (349)
Hydrochloride

>  <URL> (349)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

>  <CAS Number> (349)
79307-93-0

>  <ALogP> (349)
4.476

>  <HBA_Count> (349)
2

>  <HBD_Count> (349)
0

>  <Num_RotatableBonds> (349)
3

>  <Name> (349)
Azelastine hydrochloride.cdx

$$$$
Clarithromycin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C38H69NO13

>  <MolWeight> (350)
747.95336

>  <Item Name> (350)
Clarithromycin (Biaxin, Klacid)

>  <Catalog Number> (350)
S2555

>  <Synonyms> (350)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari

>  <Target> (350)
P450

>  <Form> (350)
Free Base

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

>  <CAS Number> (350)
81103-11-9

>  <ALogP> (350)
2.2

>  <HBA_Count> (350)
9

>  <HBD_Count> (350)
3

>  <Num_RotatableBonds> (350)
8

>  <Name> (350)
Clarithromycin.cdx

$$$$
AZD 8055.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (351)
351

>  <Formula> (351)
C25H31N5O4

>  <MolWeight> (351)
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>  <Item Name> (351)
AZD8055

>  <Catalog Number> (351)
S1555

>  <Synonyms> (351)
N/A

>  <Target> (351)
mTOR

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/AZD8055.html

>  <CAS Number> (351)
1009298-09-2

>  <ALogP> (351)
3.274

>  <HBA_Count> (351)
6

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1

>  <Num_RotatableBonds> (351)
5

>  <Name> (351)
AZD 8055.cdx

$$$$
EX527.cdx
csChFnd80/08181710342D

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Akt, PDK-1

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Antifection

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M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C21H21NO2S

>  <MolWeight> (361)
351.46194

>  <Item Name> (361)
Tazarotene (Avage)

>  <Catalog Number> (361)
S1569

>  <Synonyms> (361)
Tazorac, Avage, Zora

>  <Target> (361)
Retinoid Receptor
Retinoid Receptor

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/Tazarotene(Avage).html

>  <CAS Number> (361)
118292-40-3

>  <ALogP> (361)
4.951

>  <HBA_Count> (361)
3

>  <HBD_Count> (361)
0

>  <Num_RotatableBonds> (361)
5

>  <Name> (361)
AVAGE (tazarotene).cdx

$$$$
KU-60019.cdx
csChFnd80/08181710342D

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 10  6  1  0  0  0  0
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 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C30H33N3O5S

>  <MolWeight> (362)
547.66512

>  <Item Name> (362)
KU-60019

>  <Catalog Number> (362)
S1570

>  <Synonyms> (362)
N/A

>  <Target> (362)
ATM

>  <Form> (362)
Free Base

>  <URL> (362)
http://www.selleckchem.com/products/KU-60019.html

>  <CAS Number> (362)
925701-49-1

>  <ALogP> (362)
3.818

>  <HBA_Count> (362)
5

>  <HBD_Count> (362)
1

>  <Num_RotatableBonds> (362)
5

>  <Name> (362)
KU-60019.cdx

$$$$
BS-181.cdx
csChFnd80/08181710342D

 29 30  0  0  0  0  0  0  0  0999 V2000
   10.8783    5.9646    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)
C22H33ClN6

>  <MolWeight> (363)
416.99062

>  <Item Name> (363)
BS-181 HCl

>  <Catalog Number> (363)
S1572

>  <Synonyms> (363)
N/A

>  <Target> (363)
CDK

>  <Form> (363)
Hydrochloride

>  <URL> (363)
http://www.selleckchem.com/products/BS-181.html

>  <CAS Number> (363)
1397219-81-6

>  <ALogP> (363)
4.684

>  <HBA_Count> (363)
2

>  <HBD_Count> (363)
3

>  <Num_RotatableBonds> (363)
11

>  <Name> (363)
BS-181.cdx

$$$$
Fasudil HCl.cdx
csChFnd80/08181710342D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C14H18ClN3O2S

>  <MolWeight> (364)
327.82962

>  <Item Name> (364)
Fasudil HCl (HA-1077)

>  <Catalog Number> (364)
S1573

>  <Synonyms> (364)
AT-877

>  <Target> (364)
ROCK

>  <Form> (364)
Hydrochloride

>  <URL> (364)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

>  <CAS Number> (364)
105628-07-7

>  <ALogP> (364)
0.57

>  <HBA_Count> (364)
3

>  <HBD_Count> (364)
1

>  <Num_RotatableBonds> (364)
2

>  <Name> (364)
Fasudil HCl.cdx

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/08181710342D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C31H37N5O3

>  <MolWeight> (365)
527.65718

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BIRB 796 (Doramapimod)

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S1574

>  <Synonyms> (365)
N/A

>  <Target> (365)
p38 MAPK

>  <Form> (365)
Free Base

>  <URL> (365)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (365)
285983-48-4

>  <ALogP> (365)
5.907

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4

>  <HBD_Count> (365)
2

>  <Num_RotatableBonds> (365)
8

>  <Name> (365)
BIRB 796 (Doramapimod).cdx

$$$$
RO4929097.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C22H20F5N3O3

>  <MolWeight> (366)
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>  <Item Name> (366)
RO4929097

>  <Catalog Number> (366)
S1575

>  <Synonyms> (366)
RO-4929097

>  <Target> (366)
Y-Secretase

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (366)
847925-91-1

>  <ALogP> (366)
3.184

>  <HBA_Count> (366)
3

>  <HBD_Count> (366)
3

>  <Num_RotatableBonds> (366)
6

>  <Name> (366)
RO4929097.cdx

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C26H21N3O2S

>  <MolWeight> (367)
439.52884

>  <Item Name> (367)
Tie2 kinase inhibitor

>  <Catalog Number> (367)
S1577

>  <Synonyms> (367)
N/A

>  <Target> (367)
Tie-2

>  <Form> (367)
Free Base

>  <URL> (367)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (367)
948557-43-5

>  <ALogP> (367)
4.57

>  <HBA_Count> (367)
4

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1

>  <Num_RotatableBonds> (367)
5

>  <Name> (367)
Tie 2k inase inhibitor.cdx

$$$$
Candesartan.cdx
csChFnd80/08181710342D

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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C24H20N6O3

>  <MolWeight> (368)
440.454

>  <Item Name> (368)
Candesartan (Atacand)

>  <Catalog Number> (368)
S1578

>  <Synonyms> (368)
Atacand, Blopress, Amias, Ratacand

>  <Target> (368)
RAAS

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/Candesartan(Atacand).html

>  <CAS Number> (368)
139481-59-7

>  <ALogP> (368)
4.626

>  <HBA_Count> (368)
6

>  <HBD_Count> (368)
1

>  <Num_RotatableBonds> (368)
7

>  <Name> (368)
Candesartan.cdx

$$$$
Altrenogest.cdx
csChFnd80/08181710342D

 25 28  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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  2  3  1  0  0  0  0
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 10  5  2  0  0  0  0
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M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C21H26O2

>  <MolWeight> (369)
310.42994

>  <Item Name> (369)
Altrenogest

>  <Catalog Number> (369)
S3167

>  <Synonyms> (369)
N/A

>  <Target> (369)
Estrogen/progestogen Receptor

>  <Form> (369)
Free Base

>  <URL> (369)
http://www.selleckchem.com/products/altrenogest.html

>  <CAS Number> (369)
850-52-2

>  <ALogP> (369)
3.561

>  <HBA_Count> (369)
1

>  <HBD_Count> (369)
0

>  <Num_RotatableBonds> (369)
2

>  <Name> (369)
Altrenogest.cdx

$$$$
Apixaban.cdx
csChFnd80/08181710342D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.7491    7.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    5.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    6.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    7.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    3.8848    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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 28 33  2  0  0  0  0
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M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C25H25N5O4

>  <MolWeight> (370)
459.4971

>  <Item Name> (370)
Apixaban

>  <Catalog Number> (370)
S1593

>  <Synonyms> (370)
N/A

>  <Target> (370)
Factor Xa

>  <Form> (370)
Free Base

>  <URL> (370)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (370)
503612-47-3

>  <ALogP> (370)
2.865

>  <HBA_Count> (370)
5

>  <HBD_Count> (370)
1

>  <Num_RotatableBonds> (370)
5

>  <Name> (370)
Apixaban.cdx

$$$$
Semagacestat.cdx
csChFnd80/08181710342D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C19H27N3O4

>  <MolWeight> (371)
361.43538

>  <Item Name> (371)
Semagacestat (LY450139)

>  <Catalog Number> (371)
S1594

>  <Synonyms> (371)
LY-450139, LY450139

>  <Target> (371)
Gamma-secretase

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

>  <CAS Number> (371)
425386-60-3

>  <ALogP> (371)
0.632

>  <HBA_Count> (371)
3

>  <HBD_Count> (371)
3

>  <Num_RotatableBonds> (371)
5

>  <Name> (371)
Semagacestat.cdx

$$$$
Reserpine.cdx
csChFnd80/08181710342D

 47 52  0  0  0  0  0  0  0  0999 V2000
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M  END
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372

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C33H40N2O9

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608.6787

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Reserpine

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N/A

>  <Target> (372)
Others

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Free Base

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50-55-5

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Reserpine.cdx

$$$$

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373

>  <Formula> (373)
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NVP-BSK805 2HCl

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S2686

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N/A

>  <Target> (373)
JAK

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HCl

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http://www.selleckchem.com/products/nvp-bsk805.html

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1092499-93-8 (free base)

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3.92

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4

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1

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5

$$$$
Furosemide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C12H11ClN2O5S

>  <MolWeight> (374)
330.74414

>  <Item Name> (374)
Furosemide (Lasix)

>  <Catalog Number> (374)
S1603

>  <Synonyms> (374)
Lasix, Frusemide

>  <Target> (374)
Sodium Channel

>  <Form> (374)
Free Base

>  <URL> (374)
http://www.selleckchem.com/products/Furosemide(Lasix).html

>  <CAS Number> (374)
54-31-9

>  <ALogP> (374)
1.403

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4

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2

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5

>  <Name> (374)
Furosemide.cdx

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (375)
375

>  <Formula> (375)
C14H13N5O5S2

>  <MolWeight> (375)
395.41352

>  <Item Name> (375)
Cefdinir (Omnicef)

>  <Catalog Number> (375)
S1605

>  <Synonyms> (375)
FK-482, BMY-28488, PD 134393, CI-983

>  <Target> (375)
Antifection

>  <Form> (375)
Free Base

>  <URL> (375)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

>  <CAS Number> (375)
91832-40-5

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-0.172

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5

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2

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5

>  <Name> (375)
CEFDINIR (cefdinir).cdx

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/08181710342D

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    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    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
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  5  6  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (376)
376

>  <Formula> (376)
C22H17ClN2

>  <MolWeight> (376)
344.83678

>  <Item Name> (376)
Clotrimazole (Canesten)

>  <Catalog Number> (376)
S1606

>  <Synonyms> (376)
Lotrimin, Mycelex, Canesten

>  <Target> (376)
Antifection

>  <Form> (376)
Free Base

>  <URL> (376)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

>  <CAS Number> (376)
23593-75-1

>  <ALogP> (376)
5.222

>  <HBA_Count> (376)
1

>  <HBD_Count> (376)
0

>  <Num_RotatableBonds> (376)
4

>  <Name> (376)
LOTRIMIN (clotrimazole).cdx

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/08181710342D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1169    2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (377)
377

>  <Formula> (377)
C22H25N5O2

>  <MolWeight> (377)
391.4662

>  <Item Name> (377)
Rizatriptan Benzoate (Maxalt)

>  <Catalog Number> (377)
S1607

>  <Synonyms> (377)
MK-462, Maxalt

>  <Target> (377)
NULL

>  <Form> (377)
Benzoate

>  <URL> (377)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

>  <CAS Number> (377)
145202-66-0

>  <ALogP> (377)
0.492

>  <HBA_Count> (377)
3

>  <HBD_Count> (377)
1

>  <Num_RotatableBonds> (377)
6

>  <Name> (377)
MAXALT (rizatriptan benzoate).cdx

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/08181710342D

 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
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (378)
378

>  <Formula> (378)
C9H13BrN2O2

>  <MolWeight> (378)
261.11572

>  <Item Name> (378)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (378)
S1608

>  <Synonyms> (378)
Mestinon, Regonol

>  <Target> (378)
AChR

>  <Form> (378)
Bromide

>  <URL> (378)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (378)
101-26-8

>  <ALogP> (378)
-1.014

>  <HBA_Count> (378)
2

>  <HBD_Count> (378)
0

>  <Num_RotatableBonds> (378)
2

>  <Name> (378)
MESTINON (pyridostigmine bromide).cdx

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/08181710342D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8326    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7869    0.0000 S   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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (379)
379

>  <Formula> (379)
C4H6N2S

>  <MolWeight> (379)
114.16884

>  <Item Name> (379)
Methimazole (Tapazole, Northyx)

>  <Catalog Number> (379)
S1609

>  <Synonyms> (379)
Basolan, Metazolo, Thiamazole

>  <Target> (379)
Others

>  <Form> (379)
Free Base

>  <URL> (379)
http://www.selleckchem.com/products/Methimazole(Tapazole).html

>  <CAS Number> (379)
60-56-0

>  <ALogP> (379)
0.414

>  <HBA_Count> (379)
0

>  <HBD_Count> (379)
1

>  <Num_RotatableBonds> (379)
0

>  <Name> (379)
METHIMAZOLE (methimazole).cdx

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/08181710342D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
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 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (380)
380

>  <Formula> (380)
C16H16ClN3O3S

>  <MolWeight> (380)
365.83454

>  <Item Name> (380)
Metolazone (Zaroxolyn)

>  <Catalog Number> (380)
S1610

>  <Synonyms> (380)
Mykrox, Zaroxolyn, Diulo

>  <Target> (380)
Others

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/Metolazone(Zaroxolyn).html

>  <CAS Number> (380)
17560-51-9

>  <ALogP> (380)
2.463

>  <HBA_Count> (380)
3

>  <HBD_Count> (380)
2

>  <Num_RotatableBonds> (380)
2

>  <Name> (380)
METOLAZONE (metolazone).cdx

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/08181710342D

 34 38  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
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    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (381)
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>  <Formula> (381)
C29H35NO2

>  <MolWeight> (381)
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>  <Item Name> (381)
Mifepristone (Mifeprex)

>  <Catalog Number> (381)
S2606

>  <Synonyms> (381)
RU-486, Mifegyne

>  <Target> (381)
Estrogen/progestogen Receptor

>  <Form> (381)
Free Base

>  <URL> (381)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

>  <CAS Number> (381)
84371-65-3

>  <ALogP> (381)
5.655

>  <HBA_Count> (381)
1

>  <HBD_Count> (381)
0

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3

>  <Name> (381)
MIFEPREX (mifepristone).cdx

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (382)
382

>  <Formula> (382)
C8H5F3N2OS

>  <MolWeight> (382)
234.1983096

>  <Item Name> (382)
Riluzole (Rilutek)

>  <Catalog Number> (382)
S1614

>  <Synonyms> (382)
PK-26124, RP-54274, Rilutek

>  <Target> (382)
Sodium Channel

>  <Form> (382)
Free Base

>  <URL> (382)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

>  <CAS Number> (382)
1744-22-5

>  <ALogP> (382)
3.828

>  <HBA_Count> (382)
2

>  <HBD_Count> (382)
1

>  <Num_RotatableBonds> (382)
2

>  <Name> (382)
RILUZOLE (riluzole).cdx

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/08181710342D

 30 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (383)
383

>  <Formula> (383)
C23H27FN4O2

>  <MolWeight> (383)
410.4844832

>  <Item Name> (383)
Risperidone (Risperdal)

>  <Catalog Number> (383)
S1615

>  <Synonyms> (383)
R 64 766, Risperdal

>  <Target> (383)
5-HT Receptor

>  <Form> (383)
Free Base

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

>  <CAS Number> (383)
106266-06-2

>  <ALogP> (383)
3.317

>  <HBA_Count> (383)
4

>  <HBD_Count> (383)
0

>  <Num_RotatableBonds> (383)
4

>  <Name> (383)
RISPERIDONE (risperidone).cdx

$$$$
Artemether.cdx
csChFnd80/08181710342D

 24 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (384)
384

>  <Formula> (384)
C16H26O5

>  <MolWeight> (384)
298.37464

>  <Item Name> (384)
Artemether

>  <Catalog Number> (384)
S2264

>  <Synonyms> (384)
SM-224, CGP 56696

>  <Target> (384)
Antifection

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/Artemether(SM-224).html

>  <CAS Number> (384)
71963-77-4

>  <ALogP> (384)
2.029

>  <HBA_Count> (384)
5

>  <HBD_Count> (384)
0

>  <Num_RotatableBonds> (384)
1

>  <Name> (384)
Artemether.cdx

$$$$
SULLA (sulfameter).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (385)
385

>  <Formula> (385)
C11H12N4O3S

>  <MolWeight> (385)
280.30298

>  <Item Name> (385)
Sulfameter (Bayrena)

>  <Catalog Number> (385)
S1618

>  <Synonyms> (385)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid

>  <Target> (385)
DHFR

>  <Form> (385)
Free Base

>  <URL> (385)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

>  <CAS Number> (385)
651-06-9

>  <ALogP> (385)
0.297

>  <HBA_Count> (385)
5

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2

>  <Num_RotatableBonds> (385)
4

>  <Name> (385)
SULLA (sulfameter).cdx

$$$$
Prilocaine.cdx
csChFnd80/08181710342D

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386

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C13H20N2O

>  <MolWeight> (386)
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>  <Item Name> (386)
Prilocaine

>  <Catalog Number> (386)
S1619

>  <Synonyms> (386)
N/A

>  <Target> (386)
Sodium Channel

>  <Form> (386)
Free Base

>  <URL> (386)
http://www.selleckchem.com/products/Prilocaine.html

>  <CAS Number> (386)
721-50-6

>  <ALogP> (386)
2.263

>  <HBA_Count> (386)
1

>  <HBD_Count> (386)
2

>  <Num_RotatableBonds> (386)
5

>  <Name> (386)
Prilocaine.cdx

$$$$
FERNISONE (prednisone).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C21H26O5

>  <MolWeight> (387)
358.42814

>  <Item Name> (387)
Prednisone (Adasone)

>  <Catalog Number> (387)
S1622

>  <Synonyms> (387)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (387)
Glucocorticoid Receptor

>  <Form> (387)
Free Base

>  <URL> (387)
http://www.selleckchem.com/products/Prednisone.html

>  <CAS Number> (387)
53-03-2

>  <ALogP> (387)
1.217

>  <HBA_Count> (387)
3

>  <HBD_Count> (387)
1

>  <Num_RotatableBonds> (387)
2

>  <Name> (387)
FERNISONE (prednisone).cdx

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C5H9NO3S

>  <MolWeight> (388)
163.19486

>  <Item Name> (388)
Acetylcysteine

>  <Catalog Number> (388)
S1623

>  <Synonyms> (388)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (388)
AChR

>  <Form> (388)
Free Base

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

>  <CAS Number> (388)
616-91-1

>  <ALogP> (388)
-0.578

>  <HBA_Count> (388)
2

>  <HBD_Count> (388)
1

>  <Num_RotatableBonds> (388)
3

>  <Name> (388)
ACETADOTE (acetylcysteine).cdx

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/08181710342D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (389)
389

>  <Formula> (389)
C20H24O2

>  <MolWeight> (389)
296.40336

>  <Item Name> (389)
Ethinyl Estradiol

>  <Catalog Number> (389)
S1625

>  <Synonyms> (389)
Ethynylestradiol

>  <Target> (389)
Estrogen/progestogen Receptor

>  <Form> (389)
Free Base

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

>  <CAS Number> (389)
57-63-6

>  <ALogP> (389)
4.886

>  <HBA_Count> (389)
0

>  <HBD_Count> (389)
1

>  <Num_RotatableBonds> (389)
0

>  <Name> (389)
ALESSE (ethinyl estradiol).cdx

$$$$
Naproxen sodium.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C14H13NaO3

>  <MolWeight> (390)
252.24099

>  <Item Name> (390)
Naproxen Sodium

>  <Catalog Number> (390)
S1626

>  <Synonyms> (390)
Anaprox, Naprelan

>  <Target> (390)
COX

>  <Form> (390)
Sodium Salt

>  <URL> (390)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

>  <CAS Number> (390)
26159-34-2

>  <ALogP> (390)
1.375

>  <HBA_Count> (390)
1

>  <HBD_Count> (390)
0

>  <Num_RotatableBonds> (390)
3

>  <Name> (390)
Naproxen sodium.cdx

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C12H9N3O5S

>  <MolWeight> (391)
307.28196

>  <Item Name> (391)
Nitazoxanide (Alinia, Annita)

>  <Catalog Number> (391)
S1627

>  <Synonyms> (391)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (391)
Others

>  <Form> (391)
Free Base

>  <URL> (391)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

>  <CAS Number> (391)
55981-09-4

>  <ALogP> (391)
1.398

>  <HBA_Count> (391)
4

>  <HBD_Count> (391)
1

>  <Num_RotatableBonds> (391)
5

>  <Name> (391)
ALINIA (nitazoxanide).cdx

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C24H31FO6

>  <MolWeight> (392)
434.4977432

>  <Item Name> (392)
Triamcinolone Acetonide

>  <Catalog Number> (392)
S1628

>  <Synonyms> (392)
Azmacort

>  <Target> (392)
Glucocorticoid Receptor

>  <Form> (392)
Free Base

>  <URL> (392)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

>  <CAS Number> (392)
76-25-5

>  <ALogP> (392)
1.157

>  <HBA_Count> (392)
4

>  <HBD_Count> (392)
2

>  <Num_RotatableBonds> (392)
2

>  <Name> (392)
ALLERNAZE (triamcinolone acetonide).cdx

$$$$
ALLI (orlistat).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C29H53NO5

>  <MolWeight> (393)
495.73482

>  <Item Name> (393)
Orlistat (Alli, Xenical)

>  <Catalog Number> (393)
S1629

>  <Synonyms> (393)
Tetrahydrolipstatin

>  <Target> (393)
Lipase

>  <Form> (393)
Free Base

>  <URL> (393)
http://www.selleckchem.com/products/Orlistat(Alli).html

>  <CAS Number> (393)
96829-58-2

>  <ALogP> (393)
8.333

>  <HBA_Count> (393)
5

>  <HBD_Count> (393)
1

>  <Num_RotatableBonds> (393)
23

>  <Name> (393)
ALLI (orlistat).cdx

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/08181710342D

 10 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (394)
394

>  <Formula> (394)
C5H4N4O

>  <MolWeight> (394)
136.11146

>  <Item Name> (394)
Allopurinol (Zyloprim)

>  <Catalog Number> (394)
S1630

>  <Synonyms> (394)
Aloprim

>  <Target> (394)
Others

>  <Form> (394)
Free Base

>  <URL> (394)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

>  <CAS Number> (394)
315-30-0

>  <ALogP> (394)
-2.125

>  <HBA_Count> (394)
3

>  <HBD_Count> (394)
2

>  <Num_RotatableBonds> (394)
0

>  <Name> (394)
ALLOPURINOL (allopurinol).cdx

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/08181710342D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (395)
395

>  <Formula> (395)
C5H4N4NaO+

>  <MolWeight> (395)
159.10123

>  <Item Name> (395)
Allopurinol Sodium (Aloprim)

>  <Catalog Number> (395)
S1631

>  <Synonyms> (395)
Lopurin, Zyloprim, Aloprim

>  <Target> (395)
Others

>  <Form> (395)
Sodium Salt

>  <URL> (395)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

>  <CAS Number> (395)
17795-21-0

>  <ALogP> (395)
-0.681

>  <HBA_Count> (395)
3

>  <HBD_Count> (395)
2

>  <Num_RotatableBonds> (395)
0

>  <Name> (395)
ALOPRIM (allopurinol sodium).cdx

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (396)
396

>  <Formula> (396)
C31H33N3O6S

>  <MolWeight> (396)
575.67522

>  <Item Name> (396)
Zafirlukast (Accolate)

>  <Catalog Number> (396)
S1633

>  <Synonyms> (396)
Accolate, Accoleit, Vanticon

>  <Target> (396)
LTR

>  <Form> (396)
Free Base

>  <URL> (396)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

>  <CAS Number> (396)
107753-78-6

>  <ALogP> (396)
6.299

>  <HBA_Count> (396)
6

>  <HBD_Count> (396)
2

>  <Num_RotatableBonds> (396)
9

>  <Name> (396)
ACCOLATE (zafirlukast).cdx

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (397)
397

>  <Formula> (397)
C13H18O2

>  <MolWeight> (397)
206.28082

>  <Item Name> (397)
Ibuprofen (Advil)

>  <Catalog Number> (397)
S1638

>  <Synonyms> (397)
Brufen, Nurofen, Motrin

>  <Target> (397)
COX

>  <Form> (397)
Free Base

>  <URL> (397)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

>  <CAS Number> (397)
15687-27-1

>  <ALogP> (397)
3.607

>  <HBA_Count> (397)
1

>  <HBD_Count> (397)
0

>  <Num_RotatableBonds> (397)
4

>  <Name> (397)
ACHES-N-PAIN (ibuprofen).cdx

$$$$
ALBENZA (albendazole).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (398)
398

>  <Formula> (398)
C12H15N3O2S

>  <MolWeight> (398)
265.3314

>  <Item Name> (398)
Albendazole (Albenza)

>  <Catalog Number> (398)
S1640

>  <Synonyms> (398)
Albenza, Eskazole, Zentel, Andazol

>  <Target> (398)
Microtubule Associated

>  <Form> (398)
Free Base

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

>  <CAS Number> (398)
54965-21-8

>  <ALogP> (398)
3.065

>  <HBA_Count> (398)
3

>  <HBD_Count> (398)
2

>  <Num_RotatableBonds> (398)
5

>  <Name> (398)
ALBENZA (albendazole).cdx

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/08181710342D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (399)
399

>  <Formula> (399)
C7H6ClN3O4S2

>  <MolWeight> (399)
295.72324

>  <Item Name> (399)
Chlorothiazide

>  <Catalog Number> (399)
S1641

>  <Synonyms> (399)
Diuril, Chlotride

>  <Target> (399)
Others

>  <Form> (399)
Free Base

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

>  <CAS Number> (399)
58-94-6

>  <ALogP> (399)
-0.177

>  <HBA_Count> (399)
5

>  <HBD_Count> (399)
2

>  <Num_RotatableBonds> (399)
1

>  <Name> (399)
ALDOCLOR-250 (chlorothiazide).cdx

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/08181710342D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (400)
400

>  <Formula> (400)
C24H40O4

>  <MolWeight> (400)
392.572

>  <Item Name> (400)
Ursodiol (Actigal Urso)

>  <Catalog Number> (400)
S1643

>  <Synonyms> (400)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv

>  <Target> (400)
Others

>  <Form> (400)
Free Base

>  <URL> (400)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

>  <CAS Number> (400)
128-13-2

>  <ALogP> (400)
4.014

>  <HBA_Count> (400)
1

>  <HBD_Count> (400)
2

>  <Num_RotatableBonds> (400)
4

>  <Name> (400)
ACTIGALL (ursodiol).cdx

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/08181710342D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (401)
401

>  <Formula> (401)
C6H6N4O4

>  <MolWeight> (401)
198.13624

>  <Item Name> (401)
Nitrofurazone (Nitrofural)

>  <Catalog Number> (401)
S1644

>  <Synonyms> (401)
Nitrofural, Furacilin, ACTIN-N, Otofuran

>  <Target> (401)
Antifection

>  <Form> (401)
Free Base

>  <URL> (401)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

>  <CAS Number> (401)
59-87-0

>  <ALogP> (401)
0.223

>  <HBA_Count> (401)
3

>  <HBD_Count> (401)
2

>  <Num_RotatableBonds> (401)
3

>  <Name> (401)
ACTIN-N (nitrofurazone).cdx

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/08181710342D

 19 20  0  0  0  0  0  0  0  0999 V2000
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COX

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csChFnd80/08181710342D

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Adenocard

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Adenosine.cdx

$$$$
Artemisinin.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (404)
404

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C15H22O5

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282.33218

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S1282

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Qinghaosu

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Antifection

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Free Base

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63968-64-9

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5

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Artemisinin.cdx

$$$$
Artesunate.cdx
csChFnd80/08181710342D

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STAT

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88495-63-0

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$$$$
AT101.cdx
csChFnd80/08181710342D

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 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (406)
406

>  <Formula> (406)
C32H34O10

>  <MolWeight> (406)
578.60636

>  <Item Name> (406)
AT101

>  <Catalog Number> (406)
S2812

>  <Synonyms> (406)
N/A

>  <Target> (406)
Bcl-2

>  <Form> (406)
acetic acid salt

>  <URL> (406)
http://www.selleckchem.com/products/at101.html

>  <CAS Number> (406)
866541-93-7

>  <ALogP> (406)
6.388

>  <HBA_Count> (406)
3

>  <HBD_Count> (406)
6

>  <Num_RotatableBonds> (406)
5

>  <Name> (406)
AT101.cdx

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/08181710342D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    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
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (407)
407

>  <Formula> (407)
C16H21N3O2

>  <MolWeight> (407)
287.35684

>  <Item Name> (407)
Zolmitriptan (Zomig)

>  <Catalog Number> (407)
S1649

>  <Synonyms> (407)
Zomig, Zomigon, AscoTopand, Zomigoro

>  <Target> (407)
5-HT Receptor

>  <Form> (407)
Free Base

>  <URL> (407)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

>  <CAS Number> (407)
139264-17-8

>  <ALogP> (407)
2.457

>  <HBA_Count> (407)
2

>  <HBD_Count> (407)
2

>  <Num_RotatableBonds> (407)
5

>  <Name> (407)
ZOMIG (zolmitriptan).cdx

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/08181710342D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  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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 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C10H14N2O5

>  <MolWeight> (408)
242.22856

>  <Item Name> (408)
Telbivudine (Sebivo, Tyzeka)

>  <Catalog Number> (408)
S1651

>  <Synonyms> (408)
N/A

>  <Target> (408)
Reverse Transcriptase

>  <Form> (408)
Free Base

>  <URL> (408)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

>  <CAS Number> (408)
3424-98-4

>  <ALogP> (408)
-1.238

>  <HBA_Count> (408)
3

>  <HBD_Count> (408)
3

>  <Num_RotatableBonds> (408)
2

>  <Name> (408)
TYZEKA (telbivudine).cdx

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/08181710342D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    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
    4.8413    2.1000    0.0000 O   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    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
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    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
  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  7  1  0  0  0  0
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 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C13H12O2

>  <MolWeight> (409)
200.23318

>  <Item Name> (409)
Monobenzone (Benoquin)

>  <Catalog Number> (409)
S1652

>  <Synonyms> (409)
Benoquin

>  <Target> (409)
Tyrosinase

>  <Form> (409)
Free Base

>  <URL> (409)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

>  <CAS Number> (409)
103-16-2

>  <ALogP> (409)
3.155

>  <HBA_Count> (409)
1

>  <HBD_Count> (409)
1

>  <Num_RotatableBonds> (409)
3

>  <Name> (409)
BENOQUIN (monobenzone).cdx

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/08181710342D

 22 22  0  0  0  0  0  0  0  0999 V2000
    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
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    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  2  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
  4  9  1  0  0  0  0
  5 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
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C20H28O2

>  <MolWeight> (410)
300.43512

>  <Item Name> (410)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (410)
S1653

>  <Synonyms> (410)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (410)
Retinoid Receptor

>  <Form> (410)
Free Base

>  <URL> (410)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

>  <CAS Number> (410)
302-79-4

>  <ALogP> (410)
5.551

>  <HBA_Count> (410)
1

>  <HBD_Count> (410)
0

>  <Num_RotatableBonds> (410)
5

>  <Name> (410)
ATRALIN (tretinoin).cdx

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/08181710342D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    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
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  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  6  1  0  0  0  0
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 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 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
M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C19H20N2O2

>  <MolWeight> (411)
308.3743

>  <Item Name> (411)
Phenylbutazone (Butazolidin, Butatron)

>  <Catalog Number> (411)
S1654

>  <Synonyms> (411)
Bute, Butazolidin, Butatron

>  <Target> (411)
COX

>  <Form> (411)
Free Base

>  <URL> (411)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

>  <CAS Number> (411)
50-33-9

>  <ALogP> (411)
3.954

>  <HBA_Count> (411)
2

>  <HBD_Count> (411)
0

>  <Num_RotatableBonds> (411)
5

>  <Name> (411)
AZOLID (phenylbutazone).cdx

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/08181710342D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  2  0  0  0  0
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 22 17  1  0  0  0  0
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 14 24  1  1  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (412)
412

>  <Formula> (412)
C24H21F2NO3

>  <MolWeight> (412)
409.4252464

>  <Item Name> (412)
Ezetimibe (Zetia)

>  <Catalog Number> (412)
S1655

>  <Synonyms> (412)
Zetia, Ezetrol

>  <Target> (412)
Others

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

>  <CAS Number> (412)
163222-33-1

>  <ALogP> (412)
4.633

>  <HBA_Count> (412)
1

>  <HBD_Count> (412)
2

>  <Num_RotatableBonds> (412)
6

>  <Name> (412)
EZETIMIBE (ezetimibe).cdx

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/08181710342D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 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
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 19  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  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (413)
413

>  <Formula> (413)
C19H27N3O5S2

>  <MolWeight> (413)
441.56478

>  <Item Name> (413)
Dofetilide (Tikosyn)

>  <Catalog Number> (413)
S1658

>  <Synonyms> (413)
Tikosyn, UK68798

>  <Target> (413)
Potassium Channel

>  <Form> (413)
Free Base

>  <URL> (413)
http://www.selleckchem.com/products/Dofetilide(Tikosyn).html

>  <CAS Number> (413)
115256-11-6

>  <ALogP> (413)
1.679

>  <HBA_Count> (413)
5

>  <HBD_Count> (413)
2

>  <Num_RotatableBonds> (413)
11

>  <Name> (413)
TIKOSYN (dofetilide).cdx

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/08181710342D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 11 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
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
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 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (414)
414

>  <Formula> (414)
C19H21N3O5

>  <MolWeight> (414)
371.38714

>  <Item Name> (414)
Isradipine (Dynacirc)

>  <Catalog Number> (414)
S1662

>  <Synonyms> (414)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin

>  <Target> (414)
Calcium Channel

>  <Form> (414)
Free Base

>  <URL> (414)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

>  <CAS Number> (414)
75695-93-1

>  <ALogP> (414)
2.168

>  <HBA_Count> (414)
7

>  <HBD_Count> (414)
1

>  <Num_RotatableBonds> (414)
6

>  <Name> (414)
DYNACIRC (isradipine).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/08181710342D

 23 26  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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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
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 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (415)
415

>  <Formula> (415)
C18H22O2

>  <MolWeight> (415)
270.36608

>  <Item Name> (415)
Estrone

>  <Catalog Number> (415)
S1665

>  <Synonyms> (415)
Oestrone

>  <Target> (415)
Estrogen/progestogen Receptor

>  <Form> (415)
Free Base

>  <URL> (415)
http://www.selleckchem.com/products/Estrone.html

>  <CAS Number> (415)
53-16-7

>  <ALogP> (415)
3.938

>  <HBA_Count> (415)
1

>  <HBD_Count> (415)
1

>  <Num_RotatableBonds> (415)
0

>  <Name> (415)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/08181710342D

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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C4H4FN3O

>  <MolWeight> (416)
129.0924632

>  <Item Name> (416)
Flucytosine (Ancobon)

>  <Catalog Number> (416)
S1666

>  <Synonyms> (416)
5-fluorocytosine, Ancotil

>  <Target> (416)
Antifection

>  <Form> (416)
Free Base

>  <URL> (416)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

>  <CAS Number> (416)
2022-85-7

>  <ALogP> (416)
-1.048

>  <HBA_Count> (416)
2

>  <HBD_Count> (416)
2

>  <Num_RotatableBonds> (416)
0

>  <Name> (416)
ANCOBON (flucytosine).cdx

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/08181710342D

 35 38  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
    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 C   0  0  2  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
    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  2  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
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    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
    3.6373    4.8976    0.0000 O   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
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    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  2  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
  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
  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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C24H31ClO7

>  <MolWeight> (417)
466.95174

>  <Item Name> (417)
Loteprednol etabonate

>  <Catalog Number> (417)
S1669

>  <Synonyms> (417)
Alrex, Lotemax

>  <Target> (417)
Glucocorticoid Receptor

>  <Form> (417)
Free Base

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

>  <CAS Number> (417)
82034-46-6

>  <ALogP> (417)
3.865

>  <HBA_Count> (417)
6

>  <HBD_Count> (417)
1

>  <Num_RotatableBonds> (417)
7

>  <Name> (417)
ALREX (loteprednol etabonate).cdx

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/08181710342D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    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  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C6H13NO2

>  <MolWeight> (418)
131.17292

>  <Item Name> (418)
£¨6-£©¦Å-Aminocaproic acid

>  <Catalog Number> (418)
S1671

>  <Synonyms> (418)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (418)
Others

>  <Form> (418)
Free Base

>  <URL> (418)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

>  <CAS Number> (418)
60-32-2

>  <ALogP> (418)
-2.164

>  <HBA_Count> (418)
1

>  <HBD_Count> (418)
1

>  <Num_RotatableBonds> (418)
5

>  <Name> (418)
AMINOCAPROIC ACID (aminocaproic acid).cdx

$$$$
Pregnenolone.cdx
csChFnd80/08181710342D

 26 29  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  1  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 C   0  0  2  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
    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> (419)
419

>  <Formula> (419)
C21H32O2

>  <MolWeight> (419)
316.47758

>  <Item Name> (419)
Pregnenolone

>  <Catalog Number> (419)
S1914

>  <Synonyms> (419)
N/A

>  <Target> (419)
Estrogen/progestogen Receptor

>  <Form> (419)
Free Base

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

>  <CAS Number> (419)
145-13-1

>  <ALogP> (419)
3.624

>  <HBA_Count> (419)
1

>  <HBD_Count> (419)
1

>  <Num_RotatableBonds> (419)
1

>  <Name> (419)
Pregnenolone.cdx

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/08181710342D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    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
  5  6  1  0  0  0  0
  6  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  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C16H24N10O4

>  <MolWeight> (420)
420.42636

>  <Item Name> (420)
Aminophylline (Truphylline)

>  <Catalog Number> (420)
S1673

>  <Synonyms> (420)
Somopphyllin, Aminocadol, Phyllocontin

>  <Target> (420)
PDE

>  <Form> (420)
Ethylenediamine

>  <URL> (420)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

>  <CAS Number> (420)
317-34-0

>  <ALogP> (420)
-2.089

>  <HBA_Count> (420)
6

>  <HBD_Count> (420)
4

>  <Num_RotatableBonds> (420)
1

>  <Name> (420)
AMINOPHYLLINE (aminophylline).cdx

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/08181710342D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  7  1  0  0  0  0
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 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (421)
421

>  <Formula> (421)
C21H36ClNO

>  <MolWeight> (421)
353.96964

>  <Item Name> (421)
Amorolfine Hydrochloride

>  <Catalog Number> (421)
S1676

>  <Synonyms> (421)
Amorolfin, Curanail, Loceryl, Locetar, Odenil

>  <Target> (421)
Antifection

>  <Form> (421)
Hydrochloride

>  <URL> (421)
http://www.selleckchem.com/products/Amorolfine-Hydrochloride.html

>  <CAS Number> (421)
78613-38-4

>  <ALogP> (421)
5.681

>  <HBA_Count> (421)
1

>  <HBD_Count> (421)
0

>  <Num_RotatableBonds> (421)
6

>  <Name> (421)
Amorolfine Hydrochloride.cdx

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/08181710342D

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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C11H12Cl2N2O5

>  <MolWeight> (422)
323.12938

>  <Item Name> (422)
Chloramphenicol (Chloromycetin)

>  <Catalog Number> (422)
S1677

>  <Synonyms> (422)
Alficetyn, Chlornitromycin, Chloromycetin

>  <Target> (422)
Antifection

>  <Form> (422)
Free Base

>  <URL> (422)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

>  <CAS Number> (422)
56-75-7

>  <ALogP> (422)
1.025

>  <HBA_Count> (422)
1

>  <HBD_Count> (422)
3

>  <Num_RotatableBonds> (422)
6

>  <Name> (422)
AMPHICOL (chloramphenicol).cdx

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/08181710342D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C10H20N2S4

>  <MolWeight> (423)
296.5392

>  <Item Name> (423)
Disulfiram (Antabuse)

>  <Catalog Number> (423)
S1680

>  <Synonyms> (423)
Antabuse, Antabus

>  <Target> (423)
Dehydrogenase

>  <Form> (423)
Free Base

>  <URL> (423)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

>  <CAS Number> (423)
97-77-8

>  <ALogP> (423)
5.6

>  <HBA_Count> (423)
0

>  <HBD_Count> (423)
0

>  <Num_RotatableBonds> (423)
9

>  <Name> (423)
ANTABUSE (disulfiram).cdx

$$$$
APRISO (mesalamine).cdx
csChFnd80/08181710342D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C7H7NO3

>  <MolWeight> (424)
153.13538

>  <Item Name> (424)
Mesalamine (Lialda)

>  <Catalog Number> (424)
S1681

>  <Synonyms> (424)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa

>  <Target> (424)
I¦ÊB/IKK

>  <Form> (424)
Free Base

>  <URL> (424)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

>  <CAS Number> (424)
89-57-6

>  <ALogP> (424)
0.471

>  <HBA_Count> (424)
1

>  <HBD_Count> (424)
2

>  <Num_RotatableBonds> (424)
1

>  <Name> (424)
APRISO (mesalamine).cdx

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/08181710342D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C20H30BrNO3

>  <MolWeight> (425)
412.3611

>  <Item Name> (425)
Ipratropium bromide

>  <Catalog Number> (425)
S1683

>  <Synonyms> (425)
Atrovent, Apovent, Aerovent

>  <Target> (425)
AChR

>  <Form> (425)
Bromide

>  <URL> (425)
http://www.selleckchem.com/products/Ipratropium-bromide.html

>  <CAS Number> (425)
22254-24-6

>  <ALogP> (425)
-1.326

>  <HBA_Count> (425)
2

>  <HBD_Count> (425)
1

>  <Num_RotatableBonds> (425)
6

>  <Name> (425)
ATROVENT HFA (ipratropium bromide).cdx

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/08181710342D

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  4  7  1  0  0  0  0
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  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
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 17 12  1  0  0  0  0
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 14 21  1  1  0  0  0
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 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (426)
426

>  <Formula> (426)
C28H37FO7

>  <MolWeight> (426)
504.5875832

>  <Item Name> (426)
Betamethasone Dipropionate (Diprolene)

>  <Catalog Number> (426)
S1688

>  <Synonyms> (426)
Diprospan, Diprolene, Diprosone, Diprolene AF

>  <Target> (426)
Glucocorticoid Receptor

>  <Form> (426)
Free Base

>  <URL> (426)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

>  <CAS Number> (426)
5593-20-4

>  <ALogP> (426)
3.8

>  <HBA_Count> (426)
6

>  <HBD_Count> (426)
1

>  <Num_RotatableBonds> (426)
8

>  <Name> (426)
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/08181710342D

 30 33  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
    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 C   0  0  2  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
    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  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   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
   10.8199    3.5000    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
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    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  2  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
  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
  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  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (427)
427

>  <Formula> (427)
C22H28O5

>  <MolWeight> (427)
372.45472

>  <Item Name> (427)
Betapar (Meprednisone)

>  <Catalog Number> (427)
S1689

>  <Synonyms> (427)
Betanisona

>  <Target> (427)
Glucocorticoid Receptor

>  <Form> (427)
Free Base

>  <URL> (427)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

>  <CAS Number> (427)
1247-42-3

>  <ALogP> (427)
1.536

>  <HBA_Count> (427)
3

>  <HBD_Count> (427)
1

>  <Num_RotatableBonds> (427)
2

>  <Name> (427)
BETAPAR (meprednisone).cdx

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/08181710342D

 36 39  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
    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 C   0  0  2  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
    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  2  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  1  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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   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
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   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
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  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  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (428)
428

>  <Formula> (428)
C27H37FO6

>  <MolWeight> (428)
476.5774832

>  <Item Name> (428)
Betamethasone valerate (Betnovate)

>  <Catalog Number> (428)
S1690

>  <Synonyms> (428)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (428)
Glucocorticoid Receptor

>  <Form> (428)
Free Base

>  <URL> (428)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

>  <CAS Number> (428)
2152-44-5

>  <ALogP> (428)
3.666

>  <HBA_Count> (428)
4

>  <HBD_Count> (428)
2

>  <Num_RotatableBonds> (428)
7

>  <Name> (428)
BETATREX (betamethasone valerate).cdx

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/08181710342D

 23 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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   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
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 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
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (429)
429

>  <Formula> (429)
C19H24N2O2

>  <MolWeight> (429)
312.40606

>  <Item Name> (429)
Praziquantel (Biltricide)

>  <Catalog Number> (429)
S1691

>  <Synonyms> (429)
Droncit

>  <Target> (429)
Antifection

>  <Form> (429)
Free Base

>  <URL> (429)
http://www.selleckchem.com/products/Praziquantel(Biltricide).html

>  <CAS Number> (429)
55268-74-1

>  <ALogP> (429)
2.477

>  <HBA_Count> (429)
2

>  <HBD_Count> (429)
0

>  <Num_RotatableBonds> (429)
1

>  <Name> (429)
BILTRICIDE (praziquantel).cdx

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/08181710342D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C6H14O6S2

>  <MolWeight> (430)
246.30176

>  <Item Name> (430)
Busulfan (Myleran, Busulfex)

>  <Catalog Number> (430)
S1692

>  <Synonyms> (430)
Myleran, Busulfex

>  <Target> (430)
NULL

>  <Form> (430)
Free Base

>  <URL> (430)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

>  <CAS Number> (430)
55-98-1

>  <ALogP> (430)
-0.289

>  <HBA_Count> (430)
2

>  <HBD_Count> (430)
0

>  <Num_RotatableBonds> (430)
7

>  <Name> (430)
BUSULFEX (busulfan).cdx

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/08181710342D

 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> (431)
431

>  <Formula> (431)
C9H11F2N3O4

>  <MolWeight> (431)
263.1981464

>  <Item Name> (431)
Gemcitabine (Gemzar)

>  <Catalog Number> (431)
S1714

>  <Synonyms> (431)
Gemzar

>  <Target> (431)
Autophagy,DNA/RNA Synthesis

>  <Form> (431)
Free Base

>  <URL> (431)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

>  <CAS Number> (431)
95058-81-4

>  <ALogP> (431)
-1.394

>  <HBA_Count> (431)
3

>  <HBD_Count> (431)
3

>  <Num_RotatableBonds> (431)
2

>  <Name> (431)
GEMCITABINE (gemcitabine).cdx

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/08181710342D

 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> (432)
432

>  <Formula> (432)
C15H12N2O

>  <MolWeight> (432)
236.26858

>  <Item Name> (432)
Carbamazepine (Carbatrol)

>  <Catalog Number> (432)
S1693

>  <Synonyms> (432)
Equetro, Tegretol, Biston

>  <Target> (432)
Autophagy,Sodium Channel

>  <Form> (432)
Free Base

>  <URL> (432)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

>  <CAS Number> (432)
298-46-4

>  <ALogP> (432)
2.679

>  <HBA_Count> (432)
1

>  <HBD_Count> (432)
1

>  <Num_RotatableBonds> (432)
0

>  <Name> (432)
CARBAMAZEPINE (carbamazepine).cdx

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/08181710342D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  2  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
    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  2  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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    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
    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
    3.6373    4.8976    0.0000 O   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
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    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  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
  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
  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  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (433)
433

>  <Formula> (433)
C21H30O5

>  <MolWeight> (433)
362.4599

>  <Item Name> (433)
Hydrocortisone (Cortisol)

>  <Catalog Number> (433)
S1696

>  <Synonyms> (433)
Cortisol

>  <Target> (433)
Glucocorticoid Receptor

>  <Form> (433)
Free Base

>  <URL> (433)
http://www.selleckchem.com/products/Hydrocortisone.html

>  <CAS Number> (433)
50-23-7

>  <ALogP> (433)
1.283

>  <HBA_Count> (433)
2

>  <HBD_Count> (433)
2

>  <Num_RotatableBonds> (433)
2

>  <Name> (433)
CETACORT (hydrocortisone).cdx

$$$$
DESOWEN (desonide).cdx
csChFnd80/08181710342D

 34 38  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
    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 C   0  0  2  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
    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  2  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  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  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
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   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
   10.1248    2.2876    0.0000 H   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
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    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  2  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
  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
  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  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C24H32O6

>  <MolWeight> (434)
416.50728

>  <Item Name> (434)
Desonide

>  <Catalog Number> (434)
S1701

>  <Synonyms> (434)
Locapred, Topifug, Tridesilon

>  <Target> (434)
Glucocorticoid Receptor

>  <Form> (434)
Free Base

>  <URL> (434)
http://www.selleckchem.com/products/Desonide.html

>  <CAS Number> (434)
638-94-8

>  <ALogP> (434)
1.028

>  <HBA_Count> (434)
4

>  <HBD_Count> (434)
2

>  <Num_RotatableBonds> (434)
2

>  <Name> (434)
DESOWEN (desonide).cdx

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/08181710342D

 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
  9 13  1  0  0  0  0
 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> (435)
435

>  <Formula> (435)
C10H12N4O3

>  <MolWeight> (435)
236.22728

>  <Item Name> (435)
Didanosine (Videx)

>  <Catalog Number> (435)
S1702

>  <Synonyms> (435)
Videx EC

>  <Target> (435)
NULL

>  <Form> (435)
Free Base

>  <URL> (435)
http://www.selleckchem.com/products/Didanosine(Videx).html

>  <CAS Number> (435)
69655-05-6

>  <ALogP> (435)
-0.844

>  <HBA_Count> (435)
4

>  <HBD_Count> (435)
2

>  <Num_RotatableBonds> (435)
2

>  <Name> (435)
DIDANOSINE (didanosine).cdx

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/08181710342D

 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> (436)
436

>  <Formula> (436)
C16H31NaO4

>  <MolWeight> (436)
310.40471

>  <Item Name> (436)
Divalproex sodium

>  <Catalog Number> (436)
S1703

>  <Synonyms> (436)
Depakote, Epival

>  <Target> (436)
HDAC

>  <Form> (436)
Sodium Salt

>  <URL> (436)
http://www.selleckchem.com/products/Divalproex-sodium.html

>  <CAS Number> (436)
76584-70-8

>  <ALogP> (436)
4.025

>  <HBA_Count> (436)
1

>  <HBD_Count> (436)
0

>  <Num_RotatableBonds> (436)
10

>  <Name> (436)
DIVALPROEX (divalproex sodium).cdx

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/08181710342D

 26 29  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
    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 C   0  0  2  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
    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
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    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
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    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  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
  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
  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  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C21H30O2

>  <MolWeight> (437)
314.4617

>  <Item Name> (437)
Progesterone (Prometrium)

>  <Catalog Number> (437)
S1705

>  <Synonyms> (437)
Prometrium, Agolutin, Corlutin

>  <Target> (437)
Estrogen/progestogen Receptor

>  <Form> (437)
Free Base

>  <URL> (437)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

>  <CAS Number> (437)
57-83-0

>  <ALogP> (437)
3.86

>  <HBA_Count> (437)
2

>  <HBD_Count> (437)
0

>  <Num_RotatableBonds> (437)
1

>  <Name> (437)
ENDOMETRIN (progesterone).cdx

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/08181710342D

 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
    6.3571    4.4810    0.0000 S   0  0  0  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
    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> (438)
438

>  <Formula> (438)
C8H11N3O3S

>  <MolWeight> (438)
229.25624

>  <Item Name> (438)
Lamivudine (Epivir)

>  <Catalog Number> (438)
S1706

>  <Synonyms> (438)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV

>  <Target> (438)
Reverse Transcriptase

>  <Form> (438)
Free Base

>  <URL> (438)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

>  <CAS Number> (438)
134678-17-4

>  <ALogP> (438)
-0.59

>  <HBA_Count> (438)
3

>  <HBD_Count> (438)
2

>  <Num_RotatableBonds> (438)
2

>  <Name> (438)
EPIVIR (lamivudine).cdx

$$$$
ESIDRIX (hydrochlorothiazide).cdx
csChFnd80/08181710342D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    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
  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
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (439)
439

>  <Formula> (439)
C7H8ClN3O4S2

>  <MolWeight> (439)
297.73912

>  <Item Name> (439)
Hydrochlorothiazide

>  <Catalog Number> (439)
S1708

>  <Synonyms> (439)
Aquazide H,Carozide,Diaqua,Esidrix,Ezide,HydroPar,HydroDIURIL,Hydrocot,Hydrokraft,Loqua,Oretic

>  <Target> (439)
Others

>  <Form> (439)
Free Base

>  <URL> (439)
http://www.selleckchem.com/products/Hydrochlorothiazide.html

>  <CAS Number> (439)
58-93-5

>  <ALogP> (439)
-0.28

>  <HBA_Count> (439)
4

>  <HBD_Count> (439)
3

>  <Num_RotatableBonds> (439)
1

>  <Name> (439)
ESIDRIX (hydrochlorothiazide).cdx

$$$$
estradiol.cdx
csChFnd80/08181710342D

 23 26  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
    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 C   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
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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 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
 14 10  1  0  0  0  0
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  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (440)
440

>  <Formula> (440)
C18H24O2

>  <MolWeight> (440)
272.38196

>  <Item Name> (440)
Estradiol

>  <Catalog Number> (440)
S1709

>  <Synonyms> (440)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (440)
Estrogen/progestogen Receptor

>  <Form> (440)
Free Base

>  <URL> (440)
http://www.selleckchem.com/products/Estradiol.html

>  <CAS Number> (440)
50-28-2

>  <ALogP> (440)
3.838

>  <HBA_Count> (440)
0

>  <HBD_Count> (440)
2

>  <Num_RotatableBonds> (440)
0

>  <Name> (440)
estradiol.cdx

$$$$
EXJADE (deferasirox).cdx
csChFnd80/08181710342D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (441)
441

>  <Formula> (441)
C21H15N3O4

>  <MolWeight> (441)
373.3615

>  <Item Name> (441)
Deferasirox (Exjade)

>  <Catalog Number> (441)
S1712

>  <Synonyms> (441)
Exjade, ICL-670, ICL-670A, CGP-72670

>  <Target> (441)
P450 (e.g. CYP17)

>  <Form> (441)
Free Base

>  <URL> (441)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

>  <CAS Number> (441)
201530-41-8

>  <ALogP> (441)
4.063

>  <HBA_Count> (441)
3

>  <HBD_Count> (441)
2

>  <Num_RotatableBonds> (441)
4

>  <Name> (441)
EXJADE (deferasirox).cdx

$$$$
DCC-2036.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (442)
442

>  <Formula> (442)
C30H28FN7O3

>  <MolWeight> (442)
553.5868232

>  <Item Name> (442)
DCC-2036 (Rebastinib)

>  <Catalog Number> (442)
S2634

>  <Synonyms> (442)
N/A

>  <Target> (442)
Bcr-Abl

>  <Form> (442)
Free Base

>  <URL> (442)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (442)
1020172-07-9

>  <ALogP> (442)
5.14

>  <HBA_Count> (442)
6

>  <HBD_Count> (442)
3

>  <Num_RotatableBonds> (442)
7

>  <Name> (442)
DCC-2036.cdx

$$$$
FELDENE (piroxicam).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C15H13N3O4S

>  <MolWeight> (443)
331.34642

>  <Item Name> (443)
Piroxicam (Feldene)

>  <Catalog Number> (443)
S1713

>  <Synonyms> (443)
Roxam

>  <Target> (443)
COX

>  <Form> (443)
Free Base

>  <URL> (443)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

>  <CAS Number> (443)
36322-90-4

>  <ALogP> (443)
0.501

>  <HBA_Count> (443)
4

>  <HBD_Count> (443)
2

>  <Num_RotatableBonds> (443)
2

>  <Name> (443)
FELDENE (piroxicam).cdx

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (444)
444

>  <Formula> (444)
C21H27N5O4S

>  <MolWeight> (444)
445.53518

>  <Item Name> (444)
Glipizide (Glucotrol)

>  <Catalog Number> (444)
S1715

>  <Synonyms> (444)
Glucotrol XL

>  <Target> (444)
Others

>  <Form> (444)
Free Base

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

>  <CAS Number> (444)
29094-61-9

>  <ALogP> (444)
1.902

>  <HBA_Count> (444)
6

>  <HBD_Count> (444)
3

>  <Num_RotatableBonds> (444)
7

>  <Name> (444)
GLIPIZIDE (glipizide).cdx

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C23H28ClN3O5S

>  <MolWeight> (445)
494.00352

>  <Item Name> (445)
Glyburide (Glibenclamide)

>  <Catalog Number> (445)
S1716

>  <Synonyms> (445)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide

>  <Target> (445)
Potassium Channel

>  <Form> (445)
Free Base

>  <URL> (445)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

>  <CAS Number> (445)
10238-21-8

>  <ALogP> (445)
4.14

>  <HBA_Count> (445)
5

>  <HBD_Count> (445)
3

>  <Num_RotatableBonds> (445)
8

>  <Name> (445)
GLYBURIDE (glyburide).cdx

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (446)
446

>  <Formula> (446)
C20H32N5O8P

>  <MolWeight> (446)
501.470541

>  <Item Name> (446)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Catalog Number> (446)
S1718

>  <Synonyms> (446)
Bis-POM PMEA, Preveon, Hepsera

>  <Target> (446)
Reverse Transcriptase

>  <Form> (446)
Free Base

>  <URL> (446)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

>  <CAS Number> (446)
142340-99-6

>  <ALogP> (446)
1.666

>  <HBA_Count> (446)
10

>  <HBD_Count> (446)
1

>  <Num_RotatableBonds> (446)
15

>  <Name> (446)
HEPSERA (adefovir dipivoxil).cdx

$$$$
HIVID (zalcitabine).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (447)
447

>  <Formula> (447)
C9H13N3O3

>  <MolWeight> (447)
211.21782

>  <Item Name> (447)
Zalcitabine

>  <Catalog Number> (447)
S1719

>  <Synonyms> (447)
Hivid, Dideoxycytidine

>  <Target> (447)
Reverse Transcriptase

>  <Form> (447)
Free Base

>  <URL> (447)
http://www.selleckchem.com/products/Zalcitabine.html

>  <CAS Number> (447)
7481-89-2

>  <ALogP> (447)
-0.991

>  <HBA_Count> (447)
3

>  <HBD_Count> (447)
2

>  <Num_RotatableBonds> (447)
2

>  <Name> (447)
HIVID (zalcitabine).cdx

$$$$
IMURAN (azathioprine).cdx
csChFnd80/08181710342D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (448)
448

>  <Formula> (448)
C9H7N7O2S

>  <MolWeight> (448)
277.26258

>  <Item Name> (448)
Azathioprine (Azasan, Imuran)

>  <Catalog Number> (448)
S1721

>  <Synonyms> (448)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084

>  <Target> (448)
Rho

>  <Form> (448)
Free Base

>  <URL> (448)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

>  <CAS Number> (448)
446-86-6

>  <ALogP> (448)
1.071

>  <HBA_Count> (448)
4

>  <HBD_Count> (448)
1

>  <Num_RotatableBonds> (448)
3

>  <Name> (448)
IMURAN (azathioprine).cdx

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C19H16ClNO4

>  <MolWeight> (449)
357.78764

>  <Item Name> (449)
Indomethacin (Indocid, Indocin)

>  <Catalog Number> (449)
S1723

>  <Synonyms> (449)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (449)
COX

>  <Form> (449)
Free Base

>  <URL> (449)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

>  <CAS Number> (449)
53-86-1

>  <ALogP> (449)
4.235

>  <HBA_Count> (449)
3

>  <HBD_Count> (449)
0

>  <Num_RotatableBonds> (449)
4

>  <Name> (449)
INDOCIN (indomethacin).cdx

$$$$
Levonorgestrel.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (450)
450

>  <Formula> (450)
C21H28O2

>  <MolWeight> (450)
312.44582

>  <Item Name> (450)
Levonorgestrel (Levonelle)

>  <Catalog Number> (450)
S1727

>  <Synonyms> (450)
Levonelle, D-Norgestrel, Levonova

>  <Target> (450)
Estrogen/progestogen Receptor

>  <Form> (450)
Free Base

>  <URL> (450)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

>  <CAS Number> (450)
797-63-7

>  <ALogP> (450)
4.771

>  <HBA_Count> (450)
1

>  <HBD_Count> (450)
0

>  <Num_RotatableBonds> (450)
1

>  <Name> (450)
Levonorgestrel.cdx

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (451)
451

>  <Formula> (451)
C15H22O3

>  <MolWeight> (451)
250.33338

>  <Item Name> (451)
Gemfibrozil (Lopid)

>  <Catalog Number> (451)
S1729

>  <Synonyms> (451)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (451)
PPAR

>  <Form> (451)
Free Base

>  <URL> (451)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

>  <CAS Number> (451)
25812-30-0

>  <ALogP> (451)
4.172

>  <HBA_Count> (451)
2

>  <HBD_Count> (451)
0

>  <Num_RotatableBonds> (451)
6

>  <Name> (451)
LOPID (gemfibrozil).cdx

$$$$
LOZOL (indapamide).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C16H16ClN3O3S

>  <MolWeight> (452)
365.83454

>  <Item Name> (452)
Indapamide (Lozol)

>  <Catalog Number> (452)
S1730

>  <Synonyms> (452)
Arifon, Fludex, Noranat, Veroxil, Tertensif

>  <Target> (452)
Others

>  <Form> (452)
Free Base

>  <URL> (452)
http://www.selleckchem.com/products/Indapamide(Lozol).html

>  <CAS Number> (452)
26807-65-8

>  <ALogP> (452)
2.664

>  <HBA_Count> (452)
3

>  <HBD_Count> (452)
2

>  <Num_RotatableBonds> (452)
3

>  <Name> (452)
LOZOL (indapamide).cdx

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C22H30O5

>  <MolWeight> (453)
374.4706

>  <Item Name> (453)
Methylprednisolone

>  <Catalog Number> (453)
S1733

>  <Synonyms> (453)
Medrol, Solu-Medrol, Medrone

>  <Target> (453)
Glucocorticoid Receptor

>  <Form> (453)
Free Base

>  <URL> (453)
http://www.selleckchem.com/products/Methylprednisolone.html

>  <CAS Number> (453)
83-43-2

>  <ALogP> (453)
1.512

>  <HBA_Count> (453)
2

>  <HBD_Count> (453)
2

>  <Num_RotatableBonds> (453)
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>  <Name> (453)
MEDROL (methylprednisolone).cdx

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/08181710342D

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   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C14H13N3O4S2

>  <MolWeight> (454)
351.40072

>  <Item Name> (454)
Meloxicam (Mobic)

>  <Catalog Number> (454)
S1734

>  <Synonyms> (454)
Metacam, Parocin

>  <Target> (454)
COX

>  <Form> (454)
Free Base

>  <URL> (454)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

>  <CAS Number> (454)
71125-38-7

>  <ALogP> (454)
0.255

>  <HBA_Count> (454)
4

>  <HBD_Count> (454)
2

>  <Num_RotatableBonds> (454)
2

>  <Name> (454)
MELOXICAM (meloxicam).cdx

$$$$
Mesna.cdx
csChFnd80/08181710342D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    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
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C2H5NaO3S2

>  <MolWeight> (455)
164.17907

>  <Item Name> (455)
Mesna (Uromitexan, Mesnex)

>  <Catalog Number> (455)
S1735

>  <Synonyms> (455)
Uromitexan, Mesnex

>  <Target> (455)
Others

>  <Form> (455)
Sodium Salt

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

>  <CAS Number> (455)
19767-45-4

>  <ALogP> (455)
-2.227

>  <HBA_Count> (455)
0

>  <HBD_Count> (455)
0

>  <Num_RotatableBonds> (455)
2

>  <Name> (455)
Mesna.cdx

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/08181710342D

 17 17  0  0  0  0  0  0  0  0999 V2000
    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
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    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
  5  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C11H15NO5

>  <MolWeight> (456)
241.2405

>  <Item Name> (456)
Methocarbamol (Robaxin)

>  <Catalog Number> (456)
S1736

>  <Synonyms> (456)
Robaxin

>  <Target> (456)
Carbonic Anhydrase

>  <Form> (456)
Free Base

>  <URL> (456)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

>  <CAS Number> (456)
532-03-6

>  <ALogP> (456)
0.916

>  <HBA_Count> (456)
4

>  <HBD_Count> (456)
2

>  <Num_RotatableBonds> (456)
7

>  <Name> (456)
METHOCARBAMOL (methocarbamol).cdx

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/08181710342D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 15 10  1  0  0  0  0
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 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C33H30N4O2

>  <MolWeight> (457)
514.6169

>  <Item Name> (457)
Telmisartan (Micardis)

>  <Catalog Number> (457)
S1738

>  <Synonyms> (457)
Targit

>  <Target> (457)
RAAS

>  <Form> (457)
Free Base

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

>  <CAS Number> (457)
144701-48-4

>  <ALogP> (457)
7.799

>  <HBA_Count> (457)
3

>  <HBD_Count> (457)
0

>  <Num_RotatableBonds> (457)
7

>  <Name> (457)
MICARDIS (telmisartan).cdx

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/08181710342D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  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
M  END
>  <Mol_ID> (458)
458

>  <Formula> (458)
C10H7N3S

>  <MolWeight> (458)
201.24768

>  <Item Name> (458)
Thiabendazole

>  <Catalog Number> (458)
S1739

>  <Synonyms> (458)
Mintezol, Equizole

>  <Target> (458)
P450 (e.g. CYP17)

>  <Form> (458)
Free Base

>  <URL> (458)
http://www.selleckchem.com/products/Thiabendazole.html

>  <CAS Number> (458)
148-79-8

>  <ALogP> (458)
2.154

>  <HBA_Count> (458)
2

>  <HBD_Count> (458)
1

>  <Num_RotatableBonds> (458)
1

>  <Name> (458)
MINTEZOL (thiabendazole).cdx

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/08181710342D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (459)
459

>  <Formula> (459)
C10H14O4

>  <MolWeight> (459)
198.21576

>  <Item Name> (459)
Guaifenesin (Guaiphenesin)

>  <Catalog Number> (459)
S1740

>  <Synonyms> (459)
Guaiphenesin, Glyceryl guaiacolate

>  <Target> (459)
Others

>  <Form> (459)
Free Base

>  <URL> (459)
http://www.selleckchem.com/products/Guaifenesin(Guaiphenesin).html

>  <CAS Number> (459)
93-14-1

>  <ALogP> (459)
0.747

>  <HBA_Count> (459)
2

>  <HBD_Count> (459)
2

>  <Num_RotatableBonds> (459)
5

>  <Name> (459)
MUCINEX (guaifenesin).cdx

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/08181710342D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12  4  1  0  0  0  0
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 16  8  1  0  0  0  0
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  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C15H14N4O

>  <MolWeight> (460)
266.29786

>  <Item Name> (460)
Nevirapine (Viramune)

>  <Catalog Number> (460)
S1742

>  <Synonyms> (460)
Viramune, BI-RG 587

>  <Target> (460)
Reverse Transcriptase

>  <Form> (460)
Free Base

>  <URL> (460)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

>  <CAS Number> (460)
129618-40-2

>  <ALogP> (460)
2.293

>  <HBA_Count> (460)
3

>  <HBD_Count> (460)
1

>  <Num_RotatableBonds> (460)
1

>  <Name> (460)
NEVIRAPINE (nevirapine).cdx

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/08181710342D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    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  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (461)
461

>  <Formula> (461)
C21H26N2O7

>  <MolWeight> (461)
418.44034

>  <Item Name> (461)
Nimodipine (Nimotop)

>  <Catalog Number> (461)
S1747

>  <Synonyms> (461)
Nimotop

>  <Target> (461)
Autophagy,Calcium Channel

>  <Form> (461)
Free Base

>  <URL> (461)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

>  <CAS Number> (461)
66085-59-4

>  <ALogP> (461)
2.361

>  <HBA_Count> (461)
5

>  <HBD_Count> (461)
1

>  <Num_RotatableBonds> (461)
10

>  <Name> (461)
NIMOTOP (nimodipine).cdx

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/08181710342D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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 11  7  1  0  0  0  0
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 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
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M  END
>  <Mol_ID> (462)
462

>  <Formula> (462)
C22H31NO3

>  <MolWeight> (462)
357.48644

>  <Item Name> (462)
Oxybutynin (Ditropan)

>  <Catalog Number> (462)
S1754

>  <Synonyms> (462)
Ditropan, Lyrinel XL, Oxytrol

>  <Target> (462)
AChR

>  <Form> (462)
Free Base

>  <URL> (462)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

>  <CAS Number> (462)
5633-20-5

>  <ALogP> (462)
4.646

>  <HBA_Count> (462)
2

>  <HBD_Count> (462)
0

>  <Num_RotatableBonds> (462)
10

>  <Name> (462)
OXYTROL (oxybutynin).cdx

$$$$
Pitavastatin calcium.cdx
csChFnd80/08181710342D

 63 68  0  0  0  0  0  0  0  0999 V2000
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (463)
463

>  <Formula> (463)
C50H46CaF2N2O8

>  <MolWeight> (463)
880.9836464

>  <Item Name> (463)
Pitavastatin calcium (Livalo)

>  <Catalog Number> (463)
S1759

>  <Synonyms> (463)
Livalo

>  <Target> (463)
HMG-CoA Reductase

>  <Form> (463)
Calcium salt

>  <URL> (463)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

>  <CAS Number> (463)
147526-32-7

>  <ALogP> (463)
4.96

>  <HBA_Count> (463)
2

>  <HBD_Count> (463)
4

>  <Num_RotatableBonds> (463)
16

>  <Name> (463)
Pitavastatin calcium.cdx

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/08181710342D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (464)
464

>  <Formula> (464)
C5H5N3O

>  <MolWeight> (464)
123.1127

>  <Item Name> (464)
Pyrazinamide (Pyrazinoic acid amide)

>  <Catalog Number> (464)
S1762

>  <Synonyms> (464)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat

>  <Target> (464)
Antifection

>  <Form> (464)
Free Base

>  <URL> (464)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

>  <CAS Number> (464)
98-96-4

>  <ALogP> (464)
-1.041

>  <HBA_Count> (464)
3

>  <HBD_Count> (464)
1

>  <Num_RotatableBonds> (464)
1

>  <Name> (464)
PYRAZINAMIDE (pyrazinamide).cdx

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (465)
465

>  <Formula> (465)
C46H54N6O8S2

>  <MolWeight> (465)
883.08636

>  <Item Name> (465)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (465)
S1763

>  <Synonyms> (465)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (465)
Dopamine Receptor

>  <Form> (465)
Fumarate

>  <URL> (465)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (465)
111974-72-2

>  <ALogP> (465)
-0.718

>  <HBA_Count> (465)
6

>  <HBD_Count> (465)
2

>  <Num_RotatableBonds> (465)
14

>  <Name> (465)
QUETIAPINE FUMARATE (quetiapine fumarate).cdx

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/08181710342D

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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (466)
466

>  <Formula> (466)
C25H28N6O7S3

>  <MolWeight> (466)
620.72082

>  <Item Name> (466)
Cefditoren pivoxil

>  <Catalog Number> (466)
S1768

>  <Synonyms> (466)
Spectracef , Meiact

>  <Target> (466)
5-alpha Reductase

>  <Form> (466)
Free Base

>  <URL> (466)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

>  <CAS Number> (466)
117467-28-4

>  <ALogP> (466)
1.926

>  <HBA_Count> (466)
10

>  <HBD_Count> (466)
2

>  <Num_RotatableBonds> (466)
12

>  <Name> (466)
SPECTRACEF (cefditoren pivoxil).cdx

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/08181710342D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  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
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 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 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 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 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (467)
467

>  <Formula> (467)
C34H36MgN6O6S2

>  <MolWeight> (467)
713.12124

>  <Item Name> (467)
Esomeprazole magnesium

>  <Catalog Number> (467)
S1743

>  <Synonyms> (467)
N/A

>  <Target> (467)
Proton Pump

>  <Form> (467)
Magnesium salt

>  <URL> (467)
http://www.selleckchem.com/products/Esomeprazole-magnesium(Nexium).html

>  <CAS Number> (467)
161973-10-0

>  <ALogP> (467)
6.1

>  <HBA_Count> (467)
10

>  <HBD_Count> (467)
0

>  <Num_RotatableBonds> (467)
10

>  <Name> (467)
NEXIUM (esomeprazole magnesium).cdx

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/08181710342D

 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 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
    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> (468)
468

>  <Formula> (468)
C10H10N4O2S

>  <MolWeight> (468)
250.277

>  <Item Name> (468)
Sulfadiazine

>  <Catalog Number> (468)
S1770

>  <Synonyms> (468)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (468)
Antifection

>  <Form> (468)
Free Base

>  <URL> (468)
http://www.selleckchem.com/products/Sulfadiazine.html

>  <CAS Number> (468)
68-35-9

>  <ALogP> (468)
0.313

>  <HBA_Count> (468)
4

>  <HBD_Count> (468)
2

>  <Num_RotatableBonds> (468)
3

>  <Name> (468)
SULFADIAZINE (sulfadiazine).cdx

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/08181710342D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  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
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (469)
469

>  <Formula> (469)
C18H18ClNS

>  <MolWeight> (469)
315.86022

>  <Item Name> (469)
Chlorprothixene

>  <Catalog Number> (469)
S1771

>  <Synonyms> (469)
Cloxan, Taractan, Truxal

>  <Target> (469)
Dopamine Receptor

>  <Form> (469)
Free Base

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

>  <CAS Number> (469)
113-59-7

>  <ALogP> (469)
5.123

>  <HBA_Count> (469)
0

>  <HBD_Count> (469)
0

>  <Num_RotatableBonds> (469)
3

>  <Name> (469)
TARACTAN (chlorprothixene).cdx

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/08181710342D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (470)
470

>  <Formula> (470)
C22H24N2O9

>  <MolWeight> (470)
460.43396

>  <Item Name> (470)
Oxytetracycline (Terramycin)

>  <Catalog Number> (470)
S1773

>  <Synonyms> (470)
Terramycin, Liquamycin

>  <Target> (470)
NULL

>  <Form> (470)
Free Base

>  <URL> (470)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

>  <CAS Number> (470)
79-57-2

>  <ALogP> (470)
-1.904

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3

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5

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2

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TERRAMYCIN (oxytetracycline).cdx

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (471)
471

>  <Formula> (471)
C8H10N2S

>  <MolWeight> (471)
166.2434

>  <Item Name> (471)
Ethionamide

>  <Catalog Number> (471)
S1777

>  <Synonyms> (471)
2-ethylthioisonicotinamide, Trecator SC, Amidazine

>  <Target> (471)
Antifection

>  <Form> (471)
Free Base

>  <URL> (471)
http://www.selleckchem.com/products/Ethionamide.html

>  <CAS Number> (471)
536-33-4

>  <ALogP> (471)
1.498

>  <HBA_Count> (471)
1

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1

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2

>  <Name> (471)
TRECATOR (ethionamide).cdx

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/08181710342D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (472)
472

>  <Formula> (472)
C10H11F3N2O5

>  <MolWeight> (472)
296.1999496

>  <Item Name> (472)
Trifluridine (Viroptic)

>  <Catalog Number> (472)
S1778

>  <Synonyms> (472)
Viroptic, Trifluorothymidine

>  <Target> (472)
NULL

>  <Form> (472)
Free Base

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

>  <CAS Number> (472)
70-00-8

>  <ALogP> (472)
-0.782

>  <HBA_Count> (472)
3

>  <HBD_Count> (472)
3

>  <Num_RotatableBonds> (472)
3

>  <Name> (472)
TRIFLURIDINE (trifluridine).cdx

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (473)
473

>  <Formula> (473)
C8H12N4O5

>  <MolWeight> (473)
244.20468

>  <Item Name> (473)
Azacitidine (Vidaza)

>  <Catalog Number> (473)
S1782

>  <Synonyms> (473)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (473)
DNA/RNA Synthesis

>  <Form> (473)
Free Base

>  <URL> (473)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

>  <CAS Number> (473)
320-67-2

>  <ALogP> (473)
-2.505

>  <HBA_Count> (473)
4

>  <HBD_Count> (473)
4

>  <Num_RotatableBonds> (473)
2

>  <Name> (473)
VIDAZA (azacitidine).cdx

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (474)
474

>  <Formula> (474)
C10H13N5O4

>  <MolWeight> (474)
267.24132

>  <Item Name> (474)
Vidarabine (Vira-A)

>  <Catalog Number> (474)
S1784

>  <Synonyms> (474)
Vira-A

>  <Target> (474)
5-alpha Reductase

>  <Form> (474)
Free Base

>  <URL> (474)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

>  <CAS Number> (474)
5536-17-4

>  <ALogP> (474)
-1.881

>  <HBA_Count> (474)
4

>  <HBD_Count> (474)
4

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2

>  <Name> (474)
VIRA-A (vidarabine).cdx

$$$$
VUMON (teniposide).cdx
csChFnd80/08181710342D

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 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (475)
475

>  <Formula> (475)
C32H32O13S

>  <MolWeight> (475)
656.65368

>  <Item Name> (475)
Teniposide (Vumon)

>  <Catalog Number> (475)
S1787

>  <Synonyms> (475)
Vumon, VM-26, Vehem, NSC 122819

>  <Target> (475)
Topoisomerase

>  <Form> (475)
Free Base

>  <URL> (475)
http://www.selleckchem.com/products/Teniposide(Vumon).html

>  <CAS Number> (475)
29767-20-2

>  <ALogP> (475)
2.516

>  <HBA_Count> (475)
10

>  <HBD_Count> (475)
3

>  <Num_RotatableBonds> (475)
6

>  <Name> (475)
VUMON (teniposide).cdx

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (476)
476

>  <Formula> (476)
C43H51N3O11

>  <MolWeight> (476)
785.87854

>  <Item Name> (476)
Rifaximin (Xifaxan)

>  <Catalog Number> (476)
S1790

>  <Synonyms> (476)
Rifacol, Fatroximin

>  <Target> (476)
DNA/RNA Synthesis

>  <Form> (476)
Free Base

>  <URL> (476)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

>  <CAS Number> (476)
80621-81-4

>  <ALogP> (476)
4.805

>  <HBA_Count> (476)
8

>  <HBD_Count> (476)
5

>  <Num_RotatableBonds> (476)
3

>  <Name> (476)
XIFAXAN (rifaximin).cdx

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/08181710342D

 32 34  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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    4.8329    0.0000    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  2  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (477)
477

>  <Formula> (477)
C25H38O5

>  <MolWeight> (477)
418.56622

>  <Item Name> (477)
Simvastatin (Zocor)

>  <Catalog Number> (477)
S1792

>  <Synonyms> (477)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (477)
HMG-CoA Reductase

>  <Form> (477)
Free Base

>  <URL> (477)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

>  <CAS Number> (477)
79902-63-9

>  <ALogP> (477)
4.634

>  <HBA_Count> (477)
4

>  <HBD_Count> (477)
1

>  <Num_RotatableBonds> (477)
7

>  <Name> (477)
ZOCOR (simvastatin).cdx

$$$$
ALTACE (ramipril).cdx
csChFnd80/08181710342D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 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> (478)
478

>  <Formula> (478)
C23H32N2O5

>  <MolWeight> (478)
416.51058

>  <Item Name> (478)
Ramipril (Altace)

>  <Catalog Number> (478)
S1793

>  <Synonyms> (478)
Tritace

>  <Target> (478)
RAAS

>  <Form> (478)
Free Base

>  <URL> (478)
http://www.selleckchem.com/products/Ramipril(Altace).html

>  <CAS Number> (478)
87333-19-5

>  <ALogP> (478)
0.308

>  <HBA_Count> (478)
4

>  <HBD_Count> (478)
1

>  <Num_RotatableBonds> (478)
10

>  <Name> (478)
ALTACE (ramipril).cdx

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/08181710342D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    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
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 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  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (479)
479

>  <Formula> (479)
C20H21ClO4

>  <MolWeight> (479)
360.83134

>  <Item Name> (479)
Fenofibrate (Tricor, Trilipix)

>  <Catalog Number> (479)
S1794

>  <Synonyms> (479)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide

>  <Target> (479)
NULL

>  <Form> (479)
Free Base

>  <URL> (479)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

>  <CAS Number> (479)
49562-28-9

>  <ALogP> (479)
5.111

>  <HBA_Count> (479)
4

>  <HBD_Count> (479)
0

>  <Num_RotatableBonds> (479)
7

>  <Name> (479)
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx

$$$$
RANEXA (ranolazine).cdx
csChFnd80/08181710342D

 31 33  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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    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
  4  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
 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 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
 20 24  1  0  0  0  0
 23 25  2  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 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (480)
480

>  <Formula> (480)
C24H33N3O4

>  <MolWeight> (480)
427.53652

>  <Item Name> (480)
Ranolazine (Ranexa)

>  <Catalog Number> (480)
S1799

>  <Synonyms> (480)
Ranexa

>  <Target> (480)
Calcium Channel

>  <Form> (480)
Free Base

>  <URL> (480)
http://www.selleckchem.com/products/Ranolazine(Ranexa).html

>  <CAS Number> (480)
95635-55-5

>  <ALogP> (480)
2.991

>  <HBA_Count> (480)
3

>  <HBD_Count> (480)
2

>  <Num_RotatableBonds> (480)
9

>  <Name> (480)
RANEXA (ranolazine).cdx

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/08181710342D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    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
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  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
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (481)
481

>  <Formula> (481)
C13H23ClN4O3S

>  <MolWeight> (481)
350.86472

>  <Item Name> (481)
Ranitidine Hydrochloride

>  <Catalog Number> (481)
S1801

>  <Synonyms> (481)
Azantac

>  <Target> (481)
NULL

>  <Form> (481)
Hydrochloride

>  <URL> (481)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

>  <CAS Number> (481)
66357-59-3

>  <ALogP> (481)
1.421

>  <HBA_Count> (481)
1

>  <HBD_Count> (481)
2

>  <Num_RotatableBonds> (481)
10

>  <Name> (481)
RANITIDINE (ranitidine).cdx

$$$$
Acipimox.cdx
csChFnd80/08181710342D

 11 11  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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   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
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    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
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (482)
482

>  <Formula> (482)
C6H6N2O3

>  <MolWeight> (482)
154.12344

>  <Item Name> (482)
Acipimox

>  <Catalog Number> (482)
S1806

>  <Synonyms> (482)
K-9321, Olbemox, Olbetam

>  <Target> (482)
Others

>  <Form> (482)
Free Base

>  <URL> (482)
http://www.selleckchem.com/products/Acipimox.html

>  <CAS Number> (482)
51037-30-0

>  <ALogP> (482)
-0.975

>  <HBA_Count> (482)
2

>  <HBD_Count> (482)
0

>  <Num_RotatableBonds> (482)
1

>  <Name> (482)
Acipimox.cdx

$$$$
Acyclovir.cdx
csChFnd80/08181710342D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (483)
483

>  <Formula> (483)
C8H11N5O3

>  <MolWeight> (483)
225.20464

>  <Item Name> (483)
Acyclovir (Aciclovir)

>  <Catalog Number> (483)
S1807

>  <Synonyms> (483)
Aciclovir, Acycloguanosine, Zovirax

>  <Target> (483)
Antifection

>  <Form> (483)
Free Base

>  <URL> (483)
http://www.selleckchem.com/products/Acyclovir(Aciclovir).html

>  <CAS Number> (483)
59277-89-3

>  <ALogP> (483)
-1.423

>  <HBA_Count> (483)
4

>  <HBD_Count> (483)
3

>  <Num_RotatableBonds> (483)
4

>  <Name> (483)
Acyclovir.cdx

$$$$
ADALAT (nifedipine).cdx
csChFnd80/08181710342D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    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
  3  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C17H18N2O6

>  <MolWeight> (484)
346.33462

>  <Item Name> (484)
Nifedipine (Adalat)

>  <Catalog Number> (484)
S1808

>  <Synonyms> (484)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia

>  <Target> (484)
Calcium Channel

>  <Form> (484)
Free Base

>  <URL> (484)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

>  <CAS Number> (484)
21829-25-4

>  <ALogP> (484)
1.766

>  <HBA_Count> (484)
4

>  <HBD_Count> (484)
1

>  <Num_RotatableBonds> (484)
6

>  <Name> (484)
ADALAT (nifedipine).cdx

$$$$
Amiloride hydrochloride.cdx
csChFnd80/08181710342D

 16 15  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  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
    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 N   0  0  0  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
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    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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  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
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C6H9Cl2N7O

>  <MolWeight> (485)
266.08796

>  <Item Name> (485)
Amiloride hydrochloride (Midamor)

>  <Catalog Number> (485)
S1811

>  <Synonyms> (485)
Midamor, Colectril, Amipramizide, Guanamprazine hydrochloride

>  <Target> (485)
Sodium Channel,Calcium Channel

>  <Form> (485)
Hydrochloride

>  <URL> (485)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

>  <CAS Number> (485)
2016-88-8

>  <ALogP> (485)
-0.366

>  <HBA_Count> (485)
3

>  <HBD_Count> (485)
4

>  <Num_RotatableBonds> (485)
2

>  <Name> (485)
Amiloride hydrochloride.cdx

$$$$
Azatadine dimaleate.cdx
csChFnd80/08181710342D

 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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 16 21  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  3  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  CFW  26 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (486)
486

>  <Formula> (486)
C28H30N2O8

>  <MolWeight> (486)
522.5464

>  <Item Name> (486)
Azatadine maleate

>  <Catalog Number> (486)
S3186

>  <Synonyms> (486)
N/A

>  <Target> (486)
Histamine Receptor

>  <Form> (486)
Maleate

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

>  <CAS Number> (486)
3978-86-7

>  <ALogP> (486)
1.128

>  <HBA_Count> (486)
5

>  <HBD_Count> (486)
0

>  <Num_RotatableBonds> (486)
4

>  <Name> (486)
Azatadine dimaleate.cdx

$$$$
Baricitinib.cdx
csChFnd80/08181710342D

 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
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C16H17N7O2S

>  <MolWeight> (487)
371.41688

>  <Item Name> (487)
Baricitinib (LY3009104)

>  <Catalog Number> (487)
S2851

>  <Synonyms> (487)
INCB 28050

>  <Target> (487)
JAK

>  <Form> (487)
Free Base

>  <URL> (487)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

>  <CAS Number> (487)
1187594-09-7

>  <ALogP> (487)
0.36

>  <HBA_Count> (487)
5

>  <HBD_Count> (487)
1

>  <Num_RotatableBonds> (487)
5

>  <Name> (487)
Baricitinib.cdx

$$$$
CTEP.cdx
csChFnd80/08181710342D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (488)
488

>  <Formula> (488)
C19H13ClF3N3O

>  <MolWeight> (488)
391.7742296

>  <Item Name> (488)
CTEP (RO4956371)

>  <Catalog Number> (488)
S2861

>  <Target> (488)
GluR

>  <Form> (488)
Free Base

>  <URL> (488)
http://www.selleckchem.com/products/ctep.html

>  <CAS Number> (488)
871362-31-1

>  <ALogP> (488)
6.286

>  <HBA_Count> (488)
3

>  <HBD_Count> (488)
0

>  <Num_RotatableBonds> (488)
5

>  <Name> (488)
CTEP.cdx

$$$$
Amlodipine besylate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (489)
489

>  <Formula> (489)
C26H31ClN2O8S

>  <MolWeight> (489)
567.05094

>  <Item Name> (489)
Amlodipine besylate (Norvasc)

>  <Catalog Number> (489)
S1813

>  <Synonyms> (489)
Istin

>  <Target> (489)
Calcium Channel

>  <Form> (489)
Besylate

>  <URL> (489)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

>  <CAS Number> (489)
111470-99-6

>  <ALogP> (489)
2.739

>  <HBA_Count> (489)
5

>  <HBD_Count> (489)
2

>  <Num_RotatableBonds> (489)
11

>  <Name> (489)
Amlodipine besylate.cdx

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/08181710342D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (490)
490

>  <Formula> (490)
C9H5Cl2NO

>  <MolWeight> (490)
214.0481

>  <Item Name> (490)
Chloroxine

>  <Catalog Number> (490)
S1839

>  <Synonyms> (490)
Capitrol

>  <Target> (490)
Antifection

>  <Form> (490)
Free Base

>  <URL> (490)
http://www.selleckchem.com/products/Chloroxine.html

>  <CAS Number> (490)
773-76-2

>  <ALogP> (490)
3.103

>  <HBA_Count> (490)
1

>  <HBD_Count> (490)
1

>  <Num_RotatableBonds> (490)
0

>  <Name> (490)
CAPITROL (chloroxine).cdx

$$$$
CEENU (lomustine).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (491)
491

>  <Formula> (491)
C9H16ClN3O2

>  <MolWeight> (491)
233.69524

>  <Item Name> (491)
Lomustine (CeeNU)

>  <Catalog Number> (491)
S1840

>  <Synonyms> (491)
CCNU

>  <Target> (491)
DNA/RNA Synthesis

>  <Form> (491)
Free Base

>  <URL> (491)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

>  <CAS Number> (491)
13010-47-4

>  <ALogP> (491)
2.394

>  <HBA_Count> (491)
2

>  <HBD_Count> (491)
1

>  <Num_RotatableBonds> (491)
4

>  <Name> (491)
CEENU (lomustine).cdx

$$$$
CHENIX (chenodiol).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (492)
492

>  <Formula> (492)
C24H40O4

>  <MolWeight> (492)
392.572

>  <Item Name> (492)
Chenodeoxycholic acid

>  <Catalog Number> (492)
S1843

>  <Synonyms> (492)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid

>  <Target> (492)
NULL

>  <Form> (492)
Free Base

>  <URL> (492)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

>  <CAS Number> (492)
474-25-9

>  <ALogP> (492)
4.014

>  <HBA_Count> (492)
1

>  <HBD_Count> (492)
2

>  <Num_RotatableBonds> (492)
4

>  <Name> (492)
CHENIX (chenodiol).cdx

$$$$
cimetidine.cdx
csChFnd80/08181710342D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (493)
493

>  <Formula> (493)
C10H16N6S

>  <MolWeight> (493)
252.33924

>  <Item Name> (493)
Cimetidine (Tagamet)

>  <Catalog Number> (493)
S1845

>  <Synonyms> (493)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (493)
NULL

>  <Form> (493)
Free Base

>  <URL> (493)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

>  <CAS Number> (493)
51481-61-9

>  <ALogP> (493)
0.007

>  <HBA_Count> (493)
2

>  <HBD_Count> (493)
3

>  <Num_RotatableBonds> (493)
7

>  <Name> (493)
cimetidine.cdx

$$$$
clemastine fumarate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (494)
494

>  <Formula> (494)
C25H30ClNO5

>  <MolWeight> (494)
459.9624

>  <Item Name> (494)
Clemastine Fumarate

>  <Catalog Number> (494)
S1847

>  <Synonyms> (494)
Tavist, Agasten

>  <Target> (494)
Histamine Receptor

>  <Form> (494)
Fumarate

>  <URL> (494)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

>  <CAS Number> (494)
14976-57-9

>  <ALogP> (494)
1.81

>  <HBA_Count> (494)
3

>  <HBD_Count> (494)
0

>  <Num_RotatableBonds> (494)
8

>  <Name> (494)
clemastine fumarate.cdx

$$$$
Daidzein.cdx
csChFnd80/08181710342D

 19 21  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> (495)
495

>  <Formula> (495)
C15H10O4

>  <MolWeight> (495)
254.2375

>  <Item Name> (495)
Daidzein

>  <Catalog Number> (495)
S1849

>  <Synonyms> (495)
N/A

>  <Target> (495)
Others

>  <Form> (495)
Free Base

>  <URL> (495)
http://www.selleckchem.com/products/Daidzein.html

>  <CAS Number> (495)
486-66-8

>  <ALogP> (495)
2.382

>  <HBA_Count> (495)
2

>  <HBD_Count> (495)
2

>  <Num_RotatableBonds> (495)
1

>  <Name> (495)
Daidzein.cdx

$$$$
Methylthiouracil.cdx
csChFnd80/08181710342D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (496)
496

>  <Formula> (496)
C5H6N2OS

>  <MolWeight> (496)
142.17894

>  <Item Name> (496)
Methylthiouracil

>  <Catalog Number> (496)
S3138

>  <Synonyms> (496)
N/A

>  <Target> (496)
Others

>  <Form> (496)
Free Base

>  <URL> (496)
http://www.selleckchem.com/products/methylthiouracil.html

>  <CAS Number> (496)
56-04-2

>  <ALogP> (496)
0.595

>  <HBA_Count> (496)
1

>  <HBD_Count> (496)
2

>  <Num_RotatableBonds> (496)
0

>  <Name> (496)
Methylthiouracil.cdx

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/08181710342D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C6H7N3O

>  <MolWeight> (497)
137.13928

>  <Item Name> (497)
Isoniazid (Tubizid)

>  <Catalog Number> (497)
S1937

>  <Synonyms> (497)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (497)
Angiogenesis

>  <Form> (497)
Free Base

>  <URL> (497)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

>  <CAS Number> (497)
54-85-3

>  <ALogP> (497)
-0.811

>  <HBA_Count> (497)
2

>  <HBD_Count> (497)
2

>  <Num_RotatableBonds> (497)
1

>  <Name> (497)
LANIAZID (isoniazid).cdx

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (498)
498

>  <Formula> (498)
C18H20FN3O4

>  <MolWeight> (498)
361.3675032

>  <Item Name> (498)
Levofloxacin (Levaquin)

>  <Catalog Number> (498)
S1940

>  <Synonyms> (498)
Levaquin, Tavanic

>  <Target> (498)
Topoisomerase

>  <Form> (498)
Free Base

>  <URL> (498)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

>  <CAS Number> (498)
100986-85-4

>  <ALogP> (498)
-1.374

>  <HBA_Count> (498)
3

>  <HBD_Count> (498)
0

>  <Num_RotatableBonds> (498)
2

>  <Name> (498)
LEVOFLOXACIN (levofloxacin).cdx

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (499)
499

>  <Formula> (499)
C24H32N2O9

>  <MolWeight> (499)
492.51888

>  <Item Name> (499)
Enalapril maleate (Vasotec)

>  <Catalog Number> (499)
S1941

>  <Synonyms> (499)
Glioten, Renitec

>  <Target> (499)
Opioid Receptor

>  <Form> (499)
Maleate

>  <URL> (499)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (499)
76095-16-4

>  <ALogP> (499)
-0.502

>  <HBA_Count> (499)
6

>  <HBD_Count> (499)
1

>  <Num_RotatableBonds> (499)
12

>  <Name> (499)
LEXXEL (enalapril maleate).cdx

$$$$
MENADIONE (menadione).cdx
csChFnd80/08181710342D

 13 14  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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M  END
>  <Mol_ID> (500)
500

>  <Formula> (500)
C11H8O2

>  <MolWeight> (500)
172.18002

>  <Item Name> (500)
Menadione

>  <Catalog Number> (500)
S1949

>  <Synonyms> (500)
Vitamin K3

>  <Target> (500)
DNA/RNA Synthesis,phosphatase

>  <Form> (500)
Free Base

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

>  <CAS Number> (500)
58-27-5

>  <ALogP> (500)
2.204

>  <HBA_Count> (500)
2

>  <HBD_Count> (500)
0

>  <Num_RotatableBonds> (500)
0

>  <Name> (500)
MENADIONE (menadione).cdx

$$$$
Methoxsalen.cdx
csChFnd80/08181710342D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C12H8O4

>  <MolWeight> (501)
216.18952

>  <Item Name> (501)
Methoxsalen (Oxsoralen)

>  <Catalog Number> (501)
S1952

>  <Synonyms> (501)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (501)
P450 (e.g. CYP17)

>  <Form> (501)
Free Base

>  <URL> (501)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

>  <CAS Number> (501)
298-81-7

>  <ALogP> (501)
2.187

>  <HBA_Count> (501)
4

>  <HBD_Count> (501)
0

>  <Num_RotatableBonds> (501)
1

>  <Name> (501)
Methoxsalen.cdx

$$$$
Miconazole nitrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C18H15Cl4N3O4

>  <MolWeight> (502)
479.1414

>  <Item Name> (502)
Miconazole nitrate

>  <Catalog Number> (502)
S1956

>  <Synonyms> (502)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (502)
Antifection

>  <Form> (502)
Nitrate

>  <URL> (502)
http://www.selleckchem.com/products/Miconazole-nitrate.html

>  <CAS Number> (502)
22832-87-7

>  <ALogP> (502)
4.387

>  <HBA_Count> (502)
2

>  <HBD_Count> (502)
0

>  <Num_RotatableBonds> (502)
6

>  <Name> (502)
Miconazole nitrate.cdx

$$$$
MYSOLINE (primidone).cdx
csChFnd80/08181710342D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (503)
503

>  <Formula> (503)
C12H14N2O2

>  <MolWeight> (503)
218.25176

>  <Item Name> (503)
Primidone (Mysoline)

>  <Catalog Number> (503)
S1965

>  <Synonyms> (503)
Mysoline, Neurosyn, Mylepsin

>  <Target> (503)
Sodium Channel

>  <Form> (503)
Free Base

>  <URL> (503)
http://www.selleckchem.com/products/Primidone(Mysoline).html

>  <CAS Number> (503)
125-33-7

>  <ALogP> (503)
0.931

>  <HBA_Count> (503)
2

>  <HBD_Count> (503)
2

>  <Num_RotatableBonds> (503)
2

>  <Name> (503)
MYSOLINE (primidone).cdx

$$$$
Nefiracetam.cdx
csChFnd80/08181710342D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (504)
504

>  <Formula> (504)
C14H18N2O2

>  <MolWeight> (504)
246.30492

>  <Item Name> (504)
Nefiracetam (Translon)

>  <Catalog Number> (504)
S1969

>  <Synonyms> (504)
DM 9384, Translon, DZL-221

>  <Target> (504)
GABA Receptor

>  <Form> (504)
Free Base

>  <URL> (504)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

>  <CAS Number> (504)
77191-36-7

>  <ALogP> (504)
1.443

>  <HBA_Count> (504)
2

>  <HBD_Count> (504)
1

>  <Num_RotatableBonds> (504)
3

>  <Name> (504)
Nefiracetam.cdx

$$$$
Nicorandil.cdx
csChFnd80/08181710342D

 15 15  0  0  0  0  0  0  0  0999 V2000
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   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (505)
505

>  <Formula> (505)
C8H9N3O4

>  <MolWeight> (505)
211.17476

>  <Item Name> (505)
Nicorandil (Ikorel)

>  <Catalog Number> (505)
S1971

>  <Synonyms> (505)
Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Sigmart

>  <Target> (505)
Potassium Channel

>  <Form> (505)
Free Base

>  <URL> (505)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

>  <CAS Number> (505)
65141-46-0

>  <ALogP> (505)
1.758

>  <HBA_Count> (505)
3

>  <HBD_Count> (505)
1

>  <Num_RotatableBonds> (505)
5

>  <Name> (505)
Nicorandil.cdx

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/08181710342D

 41 42  0  0  0  0  0  0  0  0999 V2000
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 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
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 29 30  2  0  0  0  0
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 35 36  2  0  0  0  0
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 38 39  2  0  0  0  0
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M  END
>  <Mol_ID> (506)
506

>  <Formula> (506)
C32H37NO8

>  <MolWeight> (506)
563.63808

>  <Item Name> (506)
Tamoxifen Citrate (Nolvadex)

>  <Catalog Number> (506)
S1972

>  <Synonyms> (506)
Istubal

>  <Target> (506)
Estrogen/progestogen Receptor

>  <Form> (506)
Citrate

>  <URL> (506)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

>  <CAS Number> (506)
54965-24-1

>  <ALogP> (506)
1.966

>  <HBA_Count> (506)
4

>  <HBD_Count> (506)
0

>  <Num_RotatableBonds> (506)
13

>  <Name> (506)
Nolvadex (Tamoxifen Citrate).cdx

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/08181710342D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (507)
507

>  <Formula> (507)
C18H24BrNO4

>  <MolWeight> (507)
398.29146

>  <Item Name> (507)
Methscopolamine (Pamine)

>  <Catalog Number> (507)
S1978

>  <Synonyms> (507)
N/A

>  <Target> (507)
AChR

>  <Form> (507)
quaternary-N bromide salt

>  <URL> (507)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (507)
155-41-9

>  <ALogP> (507)
-2.949

>  <HBA_Count> (507)
3

>  <HBD_Count> (507)
1

>  <Num_RotatableBonds> (507)
5

>  <Name> (507)
PAMINE (methscopolamine bromide).cdx

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/08181710342D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (508)
508

>  <Formula> (508)
C7H10N2OS

>  <MolWeight> (508)
170.2321

>  <Item Name> (508)
Propylthiouracil

>  <Catalog Number> (508)
S1988

>  <Synonyms> (508)
6-n-Propylthiouracil

>  <Target> (508)
Others

>  <Form> (508)
Free Base

>  <URL> (508)
http://www.selleckchem.com/products/Propylthiouracil.html

>  <CAS Number> (508)
51-52-5

>  <ALogP> (508)
1.575

>  <HBA_Count> (508)
1

>  <HBD_Count> (508)
2

>  <Num_RotatableBonds> (508)
2

>  <Name> (508)
PROPYLTHIOURACIL (propylthiouracil).cdx

$$$$
untitled.cdx
csChFnd80/08181710342D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (509)
509

>  <Formula> (509)
C23H23ClFNO5

>  <MolWeight> (509)
447.8838232

>  <Item Name> (509)
Elvitegravir (GS-9137)

>  <Catalog Number> (509)
S2001

>  <Synonyms> (509)
N/A

>  <Target> (509)
Integrase

>  <Form> (509)
Free Base

>  <URL> (509)
http://www.selleckchem.com/products/Elvitegravir.html

>  <CAS Number> (509)
697761-98-1

>  <ALogP> (509)
4.665

>  <HBA_Count> (509)
3

>  <HBD_Count> (509)
1

>  <Num_RotatableBonds> (509)
7

>  <Name> (509)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (510)
510

>  <Formula> (510)
C29H41F2N5O

>  <MolWeight> (510)
513.6655464

>  <Item Name> (510)
Maraviroc

>  <Catalog Number> (510)
S2003

>  <Synonyms> (510)
UK-427857, Celsentri

>  <Target> (510)
CCR5

>  <Form> (510)
Free Base

>  <URL> (510)
http://www.selleckchem.com/products/Maraviroc.html

>  <CAS Number> (510)
376348-65-1

>  <ALogP> (510)
3.921

>  <HBA_Count> (510)
3

>  <HBD_Count> (510)
1

>  <Num_RotatableBonds> (510)
8

>  <Name> (510)
untitled.cdx

$$$$
Raltegravir.cdx
csChFnd80/08181710342D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (511)
511

>  <Formula> (511)
C20H21FN6O5

>  <MolWeight> (511)
444.4163432

>  <Item Name> (511)
Raltegravir (MK-0518)

>  <Catalog Number> (511)
S2005

>  <Synonyms> (511)
Isentress

>  <Target> (511)
Integrase

>  <Form> (511)
Free Base

>  <URL> (511)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <CAS Number> (511)
518048-05-0

>  <ALogP> (511)
-0.291

>  <HBA_Count> (511)
7

>  <HBD_Count> (511)
3

>  <Num_RotatableBonds> (511)
6

>  <Name> (511)
Raltegravir.cdx

$$$$
pyrimethamine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (512)
512

>  <Formula> (512)
C12H13ClN4

>  <MolWeight> (512)
248.71142

>  <Item Name> (512)
Pyrimethamine

>  <Catalog Number> (512)
S2006

>  <Synonyms> (512)
Daraprim

>  <Target> (512)
NULL

>  <Form> (512)
Free Base

>  <URL> (512)
http://www.selleckchem.com/products/Pyrimethamine.html

>  <CAS Number> (512)
58-14-0

>  <ALogP> (512)
2.75

>  <HBA_Count> (512)
2

>  <HBD_Count> (512)
2

>  <Num_RotatableBonds> (512)
2

>  <Name> (512)
pyrimethamine.cdx

$$$$
Sulindac.cdx
csChFnd80/08181710342D

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   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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    3.0353    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2513    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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M  END
>  <Mol_ID> (513)
513

>  <Formula> (513)
C20H17FO3S

>  <MolWeight> (513)
356.4105832

>  <Item Name> (513)
Sulindac (Clinoril)

>  <Catalog Number> (513)
S2007

>  <Synonyms> (513)
Clinoril, Aflodac, Sulreuma

>  <Target> (513)
NULL

>  <Form> (513)
Free Base

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

>  <CAS Number> (513)
38194-50-2

>  <ALogP> (513)
3.639

>  <HBA_Count> (513)
2

>  <HBD_Count> (513)
0

>  <Num_RotatableBonds> (513)
4

>  <Name> (513)
Sulindac.cdx

$$$$
Sclareolide.cdx
csChFnd80/08181710342D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5495    1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7620    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7620    3.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5492    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    3.9999    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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  2 17  1  6  0  0  0
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  1 20  1  1  0  0  0
M  END
>  <Mol_ID> (514)
514

>  <Formula> (514)
C16H26O2

>  <MolWeight> (514)
250.37644

>  <Item Name> (514)
Sclareolide (Norambreinolide)

>  <Catalog Number> (514)
S2355

>  <Synonyms> (514)
Norambreinolide

>  <Target> (514)
Others

>  <Form> (514)
Free Base

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

>  <CAS Number> (514)
564-20-5

>  <ALogP> (514)
3.495

>  <HBA_Count> (514)
2

>  <HBD_Count> (514)
0

>  <Num_RotatableBonds> (514)
0

>  <Name> (514)
Sclareolide.cdx

$$$$
Shikimic acid.cdx
csChFnd80/08181710342D

 12 12  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
    1.2082    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  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
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
>  <Mol_ID> (515)
515

>  <Formula> (515)
C7H10O5

>  <MolWeight> (515)
174.1513

>  <Item Name> (515)
Shikimic acid (Shikimate)

>  <Catalog Number> (515)
S2356

>  <Synonyms> (515)
Shikimate, Bracken fern toxic component, L-Shikimic acid

>  <Target> (515)
Others

>  <Form> (515)
Free Base

>  <URL> (515)
http://www.selleckchem.com/products/Shikimic-acid(Shikimate).html

>  <CAS Number> (515)
138-59-0

>  <ALogP> (515)
-1.154

>  <HBA_Count> (515)
1

>  <HBD_Count> (515)
3

>  <Num_RotatableBonds> (515)
1

>  <Name> (515)
Shikimic acid.cdx

$$$$
Silibinin.cdx
csChFnd80/08181710342D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7532    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 13  8  1  1  0  0  0
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 27 23  1  0  0  0  0
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  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
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 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (516)
516

>  <Formula> (516)
C25H22O10

>  <MolWeight> (516)
482.43618

>  <Item Name> (516)
Silibinin (Silybin)

>  <Catalog Number> (516)
S2357

>  <Synonyms> (516)
Silybin

>  <Target> (516)
Others

>  <Form> (516)
Free Base

>  <URL> (516)
http://www.selleckchem.com/products/Silibinin(Silybin).html

>  <CAS Number> (516)
22888-70-6

>  <ALogP> (516)
2.592

>  <HBA_Count> (516)
5

>  <HBD_Count> (516)
5

>  <Num_RotatableBonds> (516)
4

>  <Name> (516)
Silibinin.cdx

$$$$
Silymarin.cdx
csChFnd80/08181710342D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 19  1  0  0  0  0
 21 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
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (517)
517

>  <Formula> (517)
C25H22O10

>  <MolWeight> (517)
482.43618

>  <Item Name> (517)
Silymarin (Silybin B)

>  <Catalog Number> (517)
S2358

>  <Synonyms> (517)
Silybin B, Silibinin B

>  <Target> (517)
NULL

>  <Form> (517)
Free Base

>  <URL> (517)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

>  <CAS Number> (517)
65666-07-1

>  <ALogP> (517)
2.592

>  <HBA_Count> (517)
5

>  <HBD_Count> (517)
5

>  <Num_RotatableBonds> (517)
4

>  <Name> (517)
Silymarin.cdx

$$$$
Sinomenine.cdx
csChFnd80/08181710342D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   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
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    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
  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
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  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
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (518)
518

>  <Formula> (518)
C19H23NO4

>  <MolWeight> (518)
329.39022

>  <Item Name> (518)
Sinomenine (Cucoline)

>  <Catalog Number> (518)
S2359

>  <Synonyms> (518)
Cucoline, Kukoline, Coculine, Sabianine A

>  <Target> (518)
Others

>  <Form> (518)
Free Base

>  <URL> (518)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

>  <CAS Number> (518)
115-53-7

>  <ALogP> (518)
1.674

>  <HBA_Count> (518)
3

>  <HBD_Count> (518)
1

>  <Num_RotatableBonds> (518)
2

>  <Name> (518)
Sinomenine.cdx

$$$$
Synephrine.cdx
csChFnd80/08181710342D

 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
    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 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (519)
519

>  <Formula> (519)
C9H13NO2

>  <MolWeight> (519)
167.20502

>  <Item Name> (519)
Synephrine (Oxedrine)

>  <Catalog Number> (519)
S2362

>  <Synonyms> (519)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (519)
Androgen Receptor

>  <Form> (519)
Free Base

>  <URL> (519)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

>  <CAS Number> (519)
94-07-5

>  <ALogP> (519)
0.615

>  <HBA_Count> (519)
0

>  <HBD_Count> (519)
3

>  <Num_RotatableBonds> (519)
3

>  <Name> (519)
Synephrine.cdx

$$$$
Tangeretin.cdx
csChFnd80/08181710342D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    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
  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
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (520)
520

>  <Formula> (520)
C20H20O7

>  <MolWeight> (520)
372.3686

>  <Item Name> (520)
Tangeretin (Tangeritin)

>  <Catalog Number> (520)
S2363

>  <Synonyms> (520)
Tangeritin, Ponkanetin, Pentamethoxyflavone

>  <Target> (520)
ROS

>  <Form> (520)
Free Base

>  <URL> (520)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

>  <CAS Number> (520)
481-53-8

>  <ALogP> (520)
3.054

>  <HBA_Count> (520)
7

>  <HBD_Count> (520)
0

>  <Num_RotatableBonds> (520)
6

>  <Name> (520)
Tangeretin.cdx

$$$$
Tanshinone IIA.cdx
csChFnd80/08181710342D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    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  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 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 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (521)
521

>  <Formula> (521)
C19H18O3

>  <MolWeight> (521)
294.34442

>  <Item Name> (521)
Tanshinone IIA (Tanshinone B)

>  <Catalog Number> (521)
S2365

>  <Synonyms> (521)
Tanshinone B, Tanshinone II

>  <Target> (521)
Lipase

>  <Form> (521)
Free Base

>  <URL> (521)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

>  <CAS Number> (521)
568-72-9

>  <ALogP> (521)
4.66

>  <HBA_Count> (521)
3

>  <HBD_Count> (521)
0

>  <Num_RotatableBonds> (521)
0

>  <Name> (521)
Tanshinone IIA.cdx

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/08181710342D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    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
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    0.0000    0.0000 O   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  1  0  0  0  0
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 10  5  1  0  0  0  0
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 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (522)
522

>  <Formula> (522)
C20H26ClNO4

>  <MolWeight> (522)
379.87774

>  <Item Name> (522)
Tetrahydropapaverine hydrochloride

>  <Catalog Number> (522)
S2367

>  <Synonyms> (522)
N/A

>  <Target> (522)
Hydroxylase

>  <Form> (522)
Hydrochloride

>  <URL> (522)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

>  <CAS Number> (522)
6429-04-5

>  <ALogP> (522)
3.692

>  <HBA_Count> (522)
4

>  <HBD_Count> (522)
1

>  <Num_RotatableBonds> (522)
6

>  <Name> (522)
Tetrahydropapaverine hydrochloride.cdx

$$$$
Troxerutin.cdx
csChFnd80/08181710342D

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 34 35  1  0  0  0  0
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 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (523)
523

>  <Formula> (523)
C33H42O19

>  <MolWeight> (523)
742.67518

>  <Item Name> (523)
Troxerutin

>  <Catalog Number> (523)
S2369

>  <Synonyms> (523)
Trihydroxyethylrutin, Troxerutin

>  <Target> (523)
Thrombin

>  <Form> (523)
Free Base

>  <URL> (523)
http://www.selleckchem.com/products/Troxerutin.html

>  <CAS Number> (523)
7085-55-4

>  <ALogP> (523)
-2.1

>  <HBA_Count> (523)
9

>  <HBD_Count> (523)
10

>  <Num_RotatableBonds> (523)
15

>  <Name> (523)
Troxerutin.cdx

$$$$
Ursolic acid.cdx
csChFnd80/08181710342D

 36 40  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
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M  END
>  <Mol_ID> (524)
524

>  <Formula> (524)
C30H48O3

>  <MolWeight> (524)
456.70032

>  <Item Name> (524)
Ursolic acid (Malol)

>  <Catalog Number> (524)
S2370

>  <Synonyms> (524)
Malol, Prunol, Urson

>  <Target> (524)
Others

>  <Form> (524)
Free Base

>  <URL> (524)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

>  <CAS Number> (524)
77-52-1

>  <ALogP> (524)
6.327

>  <HBA_Count> (524)
1

>  <HBD_Count> (524)
1

>  <Num_RotatableBonds> (524)
1

>  <Name> (524)
Ursolic acid.cdx

$$$$
Vanillylacetone.cdx
csChFnd80/08181710342D

 14 14  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
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M  END
>  <Mol_ID> (525)
525

>  <Formula> (525)
C11H14O3

>  <MolWeight> (525)
194.22706

>  <Item Name> (525)
Vanillylacetone

>  <Catalog Number> (525)
S2371

>  <Synonyms> (525)
N/A

>  <Target> (525)
Others

>  <Form> (525)
Free Base

>  <URL> (525)
http://www.selleckchem.com/products/Vanillylacetone.html

>  <CAS Number> (525)
122-48-5

>  <ALogP> (525)
1.792

>  <HBA_Count> (525)
2

>  <HBD_Count> (525)
1

>  <Num_RotatableBonds> (525)
4

>  <Name> (525)
Vanillylacetone.cdx

$$$$
Xanthone.cdx
csChFnd80/08181710342D

 15 17  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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 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (526)
526

>  <Formula> (526)
C13H8O2

>  <MolWeight> (526)
196.20142

>  <Item Name> (526)
Xanthone (Genicide)

>  <Catalog Number> (526)
S2372

>  <Synonyms> (526)
Genicide, Benzophenone oxide, Diphenylene ketone oxide

>  <Target> (526)
Others

>  <Form> (526)
Free Base

>  <URL> (526)
http://www.selleckchem.com/products/Xanthone(Genicide).html

>  <CAS Number> (526)
90-47-1

>  <ALogP> (526)
2.964

>  <HBA_Count> (526)
2

>  <HBD_Count> (526)
0

>  <Num_RotatableBonds> (526)
0

>  <Name> (526)
Xanthone.cdx

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/08181710342D

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    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (527)
527

>  <Formula> (527)
C21H27ClN2O3

>  <MolWeight> (527)
390.90368

>  <Item Name> (527)
Yohimbine hydrochloride (Antagonil)

>  <Catalog Number> (527)
S2373

>  <Synonyms> (527)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride

>  <Target> (527)
NULL

>  <Form> (527)
Hydrochloride

>  <URL> (527)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

>  <CAS Number> (527)
65-19-0

>  <ALogP> (527)
3.204

>  <HBA_Count> (527)
2

>  <HBD_Count> (527)
2

>  <Num_RotatableBonds> (527)
2

>  <Name> (527)
Yohimbine hydrochloride.cdx

$$$$
5-HTP.cdx
csChFnd80/08181710342D

 16 17  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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 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (528)
528

>  <Formula> (528)
C11H12N2O3

>  <MolWeight> (528)
220.22458

>  <Item Name> (528)
5-hydroxytryptophan (5-HTP)

>  <Catalog Number> (528)
S2374

>  <Synonyms> (528)
N/A

>  <Target> (528)
Others

>  <Form> (528)
Free Base

>  <URL> (528)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

>  <CAS Number> (528)
56-69-9

>  <ALogP> (528)
-1.554

>  <HBA_Count> (528)
1

>  <HBD_Count> (528)
3

>  <Num_RotatableBonds> (528)
3

>  <Name> (528)
5-HTP.cdx

$$$$
Aloin.cdx
csChFnd80/08181710342D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16  9  1  0  0  0  0
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  6 21  1  1  0  0  0
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 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (529)
529

>  <Formula> (529)
C21H22O9

>  <MolWeight> (529)
418.39398

>  <Item Name> (529)
Aloin (Barbaloin)

>  <Catalog Number> (529)
S2375

>  <Synonyms> (529)
Barbaloin

>  <Target> (529)
Tyrosinase

>  <Form> (529)
Free Base

>  <URL> (529)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

>  <CAS Number> (529)
1415-73-2

>  <ALogP> (529)
-0.404

>  <HBA_Count> (529)
2

>  <HBD_Count> (529)
7

>  <Num_RotatableBonds> (529)
3

>  <Name> (529)
Aloin.cdx

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/08181710342D

 64 69  0  0  0  0  0  0  0  0999 V2000
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   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 22 18  1  0  0  0  0
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 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
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  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
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 33 35  2  0  0  0  0
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  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
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 18 44  1  6  0  0  0
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 27 47  1  6  0  0  0
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 29 50  1  6  0  0  0
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 56 51  1  0  0  0  0
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 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (530)
530

>  <Formula> (530)
C42H65NO16

>  <MolWeight> (530)
839.9626

>  <Item Name> (530)
Ammonium Glycyrrhizinate (AMGZ)

>  <Catalog Number> (530)
S2376

>  <Synonyms> (530)
AMGZ

>  <Target> (530)
Dehydrogenase

>  <Form> (530)
Glycyrrhizic acid salt

>  <URL> (530)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

>  <CAS Number> (530)
1407-03-0

>  <ALogP> (530)
-0.915

>  <HBA_Count> (530)
8

>  <HBD_Count> (530)
5

>  <Num_RotatableBonds> (530)
7

>  <Name> (530)
Ammonium Glycyrrhizinate.cdx

$$$$
Biochanin A.cdx
csChFnd80/08181710342D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    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    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (531)
531

>  <Formula> (531)
C16H12O5

>  <MolWeight> (531)
284.26348

>  <Item Name> (531)
Biochanin A (4-Methylgenistein)

>  <Catalog Number> (531)
S2377

>  <Synonyms> (531)
4-Methylgenistein

>  <Target> (531)
FAAH

>  <Form> (531)
Free Base

>  <URL> (531)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

>  <CAS Number> (531)
491-80-5

>  <ALogP> (531)
2.366

>  <HBA_Count> (531)
3

>  <HBD_Count> (531)
2

>  <Num_RotatableBonds> (531)
2

>  <Name> (531)
Biochanin A.cdx

$$$$
Dioscin.cdx
csChFnd80/08181710342D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1201    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201    9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5450    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    9.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699   11.0097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7575   11.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   11.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3014    9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1243   10.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3014   11.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4557   10.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4557   12.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1243   12.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7347   11.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8673   12.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3094   13.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8497   14.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326   10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   11.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1142    9.3198    0.0000 H   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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 14  9  1  0  0  0  0
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 56 51  1  0  0  0  0
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 55 59  1  1  0  0  0
 51 60  1  1  0  0  0
  2 61  1  6  0  0  0
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 31 68  1  6  0  0  0
 45 69  1  0  0  0  0
M  END
>  <Mol_ID> (532)
532

>  <Formula> (532)
C45H72O16

>  <MolWeight> (532)
869.04358

>  <Item Name> (532)
Dioscin (Collettiside III)

>  <Catalog Number> (532)
S2379

>  <Synonyms> (532)
Collettiside III, CCRIS 4123

>  <Target> (532)
Others

>  <Form> (532)
Free Base

>  <URL> (532)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

>  <CAS Number> (532)
19057-60-4

>  <ALogP> (532)
1.169

>  <HBA_Count> (532)
8

>  <HBD_Count> (532)
8

>  <Num_RotatableBonds> (532)
7

>  <Name> (532)
Dioscin.cdx

$$$$
Diosmetin.cdx
csChFnd80/08181710342D

 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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   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
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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (533)
533

>  <Formula> (533)
C16H12O6

>  <MolWeight> (533)
300.26288

>  <Item Name> (533)
Diosmetin (Luteolin 4-methyl ether)

>  <Catalog Number> (533)
S2380

>  <Synonyms> (533)
Luteolin 4-methyl ether

>  <Target> (533)
P450 (e.g. CYP17)

>  <Form> (533)
Free Base

>  <URL> (533)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

>  <CAS Number> (533)
520-34-3

>  <ALogP> (533)
2.394

>  <HBA_Count> (533)
3

>  <HBD_Count> (533)
3

>  <Num_RotatableBonds> (533)
2

>  <Name> (533)
Diosmetin.cdx

$$$$
D-Mannitol.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (534)
534

>  <Formula> (534)
C6H14O6

>  <MolWeight> (534)
182.17176

>  <Item Name> (534)
D-Mannitol (Osmitrol)

>  <Catalog Number> (534)
S2381

>  <Synonyms> (534)
Mannitol, Osmitrol, Osmofundin

>  <Target> (534)
Others

>  <Form> (534)
Free Base

>  <URL> (534)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

>  <CAS Number> (534)
69-65-8

>  <ALogP> (534)
-2.941

>  <HBA_Count> (534)
0

>  <HBD_Count> (534)
6

>  <Num_RotatableBonds> (534)
5

>  <Name> (534)
D-Mannitol.cdx

$$$$
Gastrodin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (535)
535

>  <Formula> (535)
C13H18O7

>  <MolWeight> (535)
286.27782

>  <Item Name> (535)
Gastrodin (Gastrodine)

>  <Catalog Number> (535)
S2383

>  <Synonyms> (535)
Gastrodine

>  <Target> (535)
Others

>  <Form> (535)
Free Base

>  <URL> (535)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

>  <CAS Number> (535)
62499-27-8

>  <ALogP> (535)
-0.947

>  <HBA_Count> (535)
2

>  <HBD_Count> (535)
5

>  <Num_RotatableBonds> (535)
4

>  <Name> (535)
Gastrodin.cdx

$$$$
Hematoxylin.cdx
csChFnd80/08181710342D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (536)
536

>  <Formula> (536)
C16H14O6

>  <MolWeight> (536)
302.27876

>  <Item Name> (536)
Hematoxylin (Hydroxybrazilin)

>  <Catalog Number> (536)
S2384

>  <Synonyms> (536)
Hydroxybrazilin, Natural Black 1

>  <Target> (536)
Others

>  <Form> (536)
Free Base

>  <URL> (536)
http://www.selleckchem.com/products/Hematoxylin(Hydroxybrazilin).html

>  <CAS Number> (536)
517-28-2

>  <ALogP> (536)
1.691

>  <HBA_Count> (536)
1

>  <HBD_Count> (536)
4

>  <Num_RotatableBonds> (536)
0

>  <Name> (536)
Hematoxylin.cdx

$$$$
Hordenine.cdx
csChFnd80/08181710342D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (537)
537

>  <Formula> (537)
C10H15NO

>  <MolWeight> (537)
165.2322

>  <Item Name> (537)
Hordenine

>  <Catalog Number> (537)
S2385

>  <Synonyms> (537)
N,N-dimethyl-4-hydroxyphenylethylamine

>  <Target> (537)
Antifection

>  <Form> (537)
Free Base

>  <URL> (537)
http://www.selleckchem.com/products/Hordenine.html

>  <CAS Number> (537)
539-15-1

>  <ALogP> (537)
1.982

>  <HBA_Count> (537)
0

>  <HBD_Count> (537)
1

>  <Num_RotatableBonds> (537)
3

>  <Name> (537)
Hordenine.cdx

$$$$
Indirubin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (538)
538

>  <Formula> (538)
C16H10N2O2

>  <MolWeight> (538)
262.2628

>  <Item Name> (538)
Indirubin

>  <Catalog Number> (538)
S2386

>  <Synonyms> (538)
N/A

>  <Target> (538)
GSK-3

>  <Form> (538)
Free Base

>  <URL> (538)
http://www.selleckchem.com/products/Indirubin.html

>  <CAS Number> (538)
479-41-4

>  <ALogP> (538)
1.876

>  <HBA_Count> (538)
2

>  <HBD_Count> (538)
2

>  <Num_RotatableBonds> (538)
0

>  <Name> (538)
Indirubin.cdx

$$$$
L-carnitine.cdx
csChFnd80/08181710342D

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    0.0000    2.1000    0.0000 O   0  5  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
  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (539)
539

>  <Formula> (539)
C7H15NO3

>  <MolWeight> (539)
161.1989

>  <Item Name> (539)
L-carnitine (Levocarnitine)

>  <Catalog Number> (539)
S2388

>  <Synonyms> (539)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (539)
Others

>  <Form> (539)
quaternary-N  salt

>  <URL> (539)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

>  <CAS Number> (539)
541-15-1

>  <ALogP> (539)
-3.29

>  <HBA_Count> (539)
0

>  <HBD_Count> (539)
1

>  <Num_RotatableBonds> (539)
4

>  <Name> (539)
L-carnitine.cdx

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/08181710342D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    2.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    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
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  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
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (540)
540

>  <Formula> (540)
C27H34O14

>  <MolWeight> (540)
582.55046

>  <Item Name> (540)
Naringin Dihydrochalcone (Naringin DC)

>  <Catalog Number> (540)
S2389

>  <Synonyms> (540)
Naringin DC

>  <Target> (540)
Phospholipase (e.g. PLA)

>  <Form> (540)
Free Base

>  <URL> (540)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

>  <CAS Number> (540)
18916-17-1

>  <ALogP> (540)
-0.032

>  <HBA_Count> (540)
5

>  <HBD_Count> (540)
9

>  <Num_RotatableBonds> (540)
9

>  <Name> (540)
Naringin Dihydrochalcone.cdx

$$$$
Polydatin.cdx
csChFnd80/08181710342D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  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 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (541)
541

>  <Formula> (541)
C20H22O8

>  <MolWeight> (541)
390.38388

>  <Item Name> (541)
Polydatin(Piceid)

>  <Catalog Number> (541)
S2390

>  <Synonyms> (541)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside

>  <Target> (541)
Phospholipase (e.g. PLA)

>  <Form> (541)
Free Base

>  <URL> (541)
http://www.selleckchem.com/products/Polydatin(Piceid).html

>  <CAS Number> (541)
65914-17-2

>  <ALogP> (541)
1.16

>  <HBA_Count> (541)
2

>  <HBD_Count> (541)
6

>  <Num_RotatableBonds> (541)
5

>  <Name> (541)
Polydatin.cdx

$$$$
Quercetin.cdx
csChFnd80/08181710342D

 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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   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
    2.4207    4.1951    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  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
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (542)
542

>  <Formula> (542)
C15H10O7

>  <MolWeight> (542)
302.2357

>  <Item Name> (542)
Quercetin (Sophoretin)

>  <Catalog Number> (542)
S2391

>  <Synonyms> (542)
Meletin, Quercetine

>  <Target> (542)
PI3K, PKC, Src, Sirtuin

>  <Form> (542)
Free Base

>  <URL> (542)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

>  <CAS Number> (542)
117-39-5

>  <ALogP> (542)
1.63

>  <HBA_Count> (542)
2

>  <HBD_Count> (542)
5

>  <Num_RotatableBonds> (542)
1

>  <Name> (542)
Quercetin.cdx

$$$$
Sesamin.cdx
csChFnd80/08181710342D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   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
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709    4.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0786    4.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7620    5.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5495    6.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    4.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584    4.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4618    8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    7.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    7.6801    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  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  6  0  0  0
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 17 14  1  0  0  0  0
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 13 19  1  6  0  0  0
 15 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 20  1  0  0  0  0
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 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> (543)
543

>  <Formula> (543)
C20H18O6

>  <MolWeight> (543)
354.35332

>  <Item Name> (543)
Sesamin (Fagarol)

>  <Catalog Number> (543)
S2392

>  <Synonyms> (543)
Fagarol, Sezamin

>  <Target> (543)
Others

>  <Form> (543)
Free Base

>  <URL> (543)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

>  <CAS Number> (543)
607-80-7

>  <ALogP> (543)
2.237

>  <HBA_Count> (543)
6

>  <HBD_Count> (543)
0

>  <Num_RotatableBonds> (543)
2

>  <Name> (543)
Sesamin.cdx

$$$$
Sorbitol.cdx
csChFnd80/08181710342D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (544)
544

>  <Formula> (544)
C6H14O6

>  <MolWeight> (544)
182.17176

>  <Item Name> (544)
Sorbitol (Glucitol)

>  <Catalog Number> (544)
S2393

>  <Synonyms> (544)
Glucitol

>  <Target> (544)
Others

>  <Form> (544)
Free Base

>  <URL> (544)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

>  <CAS Number> (544)
50-70-4

>  <ALogP> (544)
-2.941

>  <HBA_Count> (544)
0

>  <HBD_Count> (544)
6

>  <Num_RotatableBonds> (544)
5

>  <Name> (544)
Sorbitol.cdx

$$$$
Naringenin.cdx
csChFnd80/08181710342D

 20 22  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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   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
    2.4207    4.1951    0.0000 C   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
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  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
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 10  5  1  0  0  0  0
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 14 15  2  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (545)
545

>  <Formula> (545)
C15H12O5

>  <MolWeight> (545)
272.25278

>  <Item Name> (545)
Naringenin

>  <Catalog Number> (545)
S2394

>  <Synonyms> (545)
N/A

>  <Target> (545)
P450

>  <Form> (545)
Free Base

>  <URL> (545)
http://www.selleckchem.com/products/Naringenin.html

>  <CAS Number> (545)
480-41-1

>  <ALogP> (545)
2.373

>  <HBA_Count> (545)
2

>  <HBD_Count> (545)
3

>  <Num_RotatableBonds> (545)
1

>  <Name> (545)
Naringenin.cdx

$$$$
Salidroside.cdx
csChFnd80/08181710342D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  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
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (546)
546

>  <Formula> (546)
C14H20O7

>  <MolWeight> (546)
300.3044

>  <Item Name> (546)
Salidroside (Rhodioloside)

>  <Catalog Number> (546)
S2396

>  <Synonyms> (546)
Rhodioloside

>  <Target> (546)
Others

>  <Form> (546)
Free Base

>  <URL> (546)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

>  <CAS Number> (546)
10338-51-9

>  <ALogP> (546)
-0.443

>  <HBA_Count> (546)
2

>  <HBD_Count> (546)
5

>  <Num_RotatableBonds> (546)
5

>  <Name> (546)
Salidroside.cdx

$$$$
Palmatine hydrochloride.cdx
csChFnd80/08181710342D

 27 29  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
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    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (547)
547

>  <Formula> (547)
C21H22ClNO4

>  <MolWeight> (547)
387.85668

>  <Item Name> (547)
Palmatine chloride

>  <Catalog Number> (547)
S2397

>  <Synonyms> (547)
Palmatine hydrochloride

>  <Target> (547)
Others

>  <Form> (547)
Chloride

>  <URL> (547)
http://www.selleckchem.com/products/Palmatine-chloride.html

>  <CAS Number> (547)
10605-02-4

>  <ALogP> (547)
1.488

>  <HBA_Count> (547)
4

>  <HBD_Count> (547)
0

>  <Num_RotatableBonds> (547)
4

>  <Name> (547)
Palmatine hydrochloride.cdx

$$$$
Pramipexole.cdx
csChFnd80/08181710342D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7037    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  6  0  0  0
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  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (548)
548

>  <Formula> (548)
C10H21Cl2N3OS

>  <MolWeight> (548)
302.26424

>  <Item Name> (548)
Pramipexole dihydrochloride monohydrate

>  <Catalog Number> (548)
S2011

>  <Synonyms> (548)
Mirapex

>  <Target> (548)
Dopamine Receptor

>  <Form> (548)
Dihydrochloride monohydrate

>  <URL> (548)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

>  <CAS Number> (548)
191217-81-9

>  <ALogP> (548)
1.94

>  <HBA_Count> (548)
1

>  <HBD_Count> (548)
2

>  <Num_RotatableBonds> (548)
3

>  <Name> (548)
Pramipexole.cdx

$$$$
TRANCOPAL (chlormezanone).cdx
csChFnd80/08181710342D

 17 18  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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    3.6331    2.1000    0.0000 C   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    0.8851    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
  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 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
M  END
>  <Mol_ID> (549)
549

>  <Formula> (549)
C11H12ClNO3S

>  <MolWeight> (549)
273.73588

>  <Item Name> (549)
Chlormezanone (Trancopal)

>  <Catalog Number> (549)
S2021

>  <Synonyms> (549)
Trancopal

>  <Target> (549)
Others

>  <Form> (549)
Free Base

>  <URL> (549)
http://www.selleckchem.com/products/Chlormezanone(Trancopal).html

>  <CAS Number> (549)
80-77-3

>  <ALogP> (549)
1.559

>  <HBA_Count> (549)
3

>  <HBD_Count> (549)
0

>  <Num_RotatableBonds> (549)
1

>  <Name> (549)
TRANCOPAL (chlormezanone).cdx

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/08181710342D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 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
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (550)
550

>  <Formula> (550)
C33H34N6O6

>  <MolWeight> (550)
610.65966

>  <Item Name> (550)
Candesartan cilexetil (Atacand)

>  <Catalog Number> (550)
S2037

>  <Synonyms> (550)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116

>  <Target> (550)
RAAS

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

>  <CAS Number> (550)
145040-37-5

>  <ALogP> (550)
6.913

>  <HBA_Count> (550)
10

>  <HBD_Count> (550)
1

>  <Num_RotatableBonds> (550)
13

>  <Name> (550)
ATACAND (candesartan cilexetil).cdx

$$$$
dextrose.cdx
csChFnd80/08181710342D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    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
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (551)
551

>  <Formula> (551)
C6H12O6

>  <MolWeight> (551)
180.15588

>  <Item Name> (551)
Dextrose (D-glucose)

>  <Catalog Number> (551)
S2123

>  <Synonyms> (551)
D-glucose, Grape sugar

>  <Target> (551)
Others

>  <Form> (551)
Free Base

>  <URL> (551)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

>  <CAS Number> (551)
50-99-7

>  <ALogP> (551)
-2.791

>  <HBA_Count> (551)
1

>  <HBD_Count> (551)
5

>  <Num_RotatableBonds> (551)
5

>  <Name> (551)
dextrose.cdx

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/08181710342D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    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  2  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  6  0  0  0
M  END
>  <Mol_ID> (552)
552

>  <Formula> (552)
C5H10O5

>  <MolWeight> (552)
150.1299

>  <Item Name> (552)
Xylose

>  <Catalog Number> (552)
S2124

>  <Synonyms> (552)
N/A

>  <Target> (552)
Others

>  <Form> (552)
Free Base

>  <URL> (552)
http://www.selleckchem.com/products/Xylose.html

>  <CAS Number> (552)
25990-60-7

>  <ALogP> (552)
-2.28

>  <HBA_Count> (552)
1

>  <HBD_Count> (552)
4

>  <Num_RotatableBonds> (552)
4

>  <Name> (552)
XYLO-PFAN (xylose).cdx

$$$$
mestranol.cdx
csChFnd80/08181710342D

 26 29  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
    3.6289    0.0000    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   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
   10.8001    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    1.4125    0.0000 H   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  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
  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  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (553)
553

>  <Formula> (553)
C21H26O2

>  <MolWeight> (553)
310.42994

>  <Item Name> (553)
Mestranol

>  <Catalog Number> (553)
S2125

>  <Synonyms> (553)
N/A

>  <Target> (553)
NULL

>  <Form> (553)
Free Base

>  <URL> (553)
http://www.selleckchem.com/products/Mestranol.html

>  <CAS Number> (553)
72-33-3

>  <ALogP> (553)
5.112

>  <HBA_Count> (553)
1

>  <HBD_Count> (553)
0

>  <Num_RotatableBonds> (553)
1

>  <Name> (553)
mestranol.cdx

$$$$
Naftopidil.cdx
csChFnd80/08181710342D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 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
 13 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 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (554)
554

>  <Formula> (554)
C24H28N2O3

>  <MolWeight> (554)
392.49072

>  <Item Name> (554)
Naftopidil (Flivas)

>  <Catalog Number> (554)
S2126

>  <Synonyms> (554)
KT-611, BM-15275

>  <Target> (554)
Adrenergic Receptor

>  <Form> (554)
Free Base

>  <URL> (554)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

>  <CAS Number> (554)
57149-07-2

>  <ALogP> (554)
3.962

>  <HBA_Count> (554)
2

>  <HBD_Count> (554)
1

>  <Num_RotatableBonds> (554)
7

>  <Name> (554)
Naftopidil.cdx

$$$$
S-(+)-Rolipram.cdx
csChFnd80/08181710342D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    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  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  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  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (555)
555

>  <Formula> (555)
C16H21NO3

>  <MolWeight> (555)
275.34284

>  <Item Name> (555)
S-(+)-Rolipram

>  <Catalog Number> (555)
S2127

>  <Synonyms> (555)
N/A

>  <Target> (555)
PDE

>  <Form> (555)
Free Base

>  <URL> (555)
http://www.selleckchem.com/products/sRolipram.html

>  <CAS Number> (555)
85416-73-5

>  <ALogP> (555)
2.349

>  <HBA_Count> (555)
3

>  <HBD_Count> (555)
1

>  <Num_RotatableBonds> (555)
4

>  <Name> (555)
S-(+)-Rolipram.cdx

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/08181710342D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    6.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040    3.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    6.4156    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
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18  9  1  0  0  0  0
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 19 25  1  0  0  0  0
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 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (556)
556

>  <Formula> (556)
C34H50N2O11S

>  <MolWeight> (556)
694.8326

>  <Item Name> (556)
Atropine sulfate monohydrate

>  <Catalog Number> (556)
S2130

>  <Synonyms> (556)
N/A

>  <Target> (556)
AChR

>  <Form> (556)
Sulfate monohydrate

>  <URL> (556)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

>  <CAS Number> (556)
5908-99-6

>  <ALogP> (556)
2.628

>  <HBA_Count> (556)
4

>  <HBD_Count> (556)
2

>  <Num_RotatableBonds> (556)
10

>  <Name> (556)
Atropine sulfate monohydrate.cdx

$$$$
Roflumilast.cdx
csChFnd80/08181710342D

 26 28  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
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  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
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    0.0049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    6.1100    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
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 11  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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
>  <Mol_ID> (557)
557

>  <Formula> (557)
C17H14Cl2F2N2O3

>  <MolWeight> (557)
403.2074664

>  <Item Name> (557)
Roflumilast (Daxas)

>  <Catalog Number> (557)
S2131

>  <Synonyms> (557)
Daxas

>  <Target> (557)
PDE

>  <Form> (557)
Free Base

>  <URL> (557)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

>  <CAS Number> (557)
162401-32-3

>  <ALogP> (557)
4.402

>  <HBA_Count> (557)
4

>  <HBD_Count> (557)
1

>  <Num_RotatableBonds> (557)
7

>  <Name> (557)
Roflumilast.cdx

$$$$
E7080.cdx
csChFnd80/08181710342D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6321    6.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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VEGFR

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559

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MEK

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Biotin.cdx
csChFnd80/08181710342D

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560

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N/A

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Vitamin

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Free Base

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Biotin.cdx

$$$$
Dexamethasone acetate.cdx
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IL Receptor,Autophagy

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M  END
>  <Mol_ID> (562)
562

>  <Formula> (562)
C24H32O4

>  <MolWeight> (562)
384.50848

>  <Item Name> (562)
Ethynodiol diacetate

>  <Catalog Number> (562)
S3160

>  <Synonyms> (562)
N/A

>  <Target> (562)
Estrogen/progestogen Receptor

>  <Form> (562)
Free Base

>  <URL> (562)
http://www.selleckchem.com/products/ethynodiol-diacetate.html

>  <CAS Number> (562)
297-76-7

>  <ALogP> (562)
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Ethynodiol diacetate.cdx

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (563)
563

>  <Formula> (563)
C17H22ClNO

>  <MolWeight> (563)
291.81568

>  <Item Name> (563)
Atomoxetine HCl

>  <Catalog Number> (563)
S3175

>  <Synonyms> (563)
N/A

>  <Target> (563)
5-HT Receptor

>  <Form> (563)
HCl

>  <URL> (563)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

>  <CAS Number> (563)
82248-59-7

>  <ALogP> (563)
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>  <Name> (563)
Atomoxetine hydrochloride.cdx

$$$$
BRL54443.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (564)
564

>  <Formula> (564)
C14H18N2O

>  <MolWeight> (564)
230.30552

>  <Item Name> (564)
BRL 54443

>  <Catalog Number> (564)
S2852

>  <Synonyms> (564)
N/A

>  <Target> (564)
5-HT Receptor

>  <Form> (564)
Free Base

>  <URL> (564)
http://www.selleckchem.com/products/brl-54443.html

>  <CAS Number> (564)
57477-39-1

>  <ALogP> (564)
2.572

>  <HBA_Count> (564)
0

>  <HBD_Count> (564)
2

>  <Num_RotatableBonds> (564)
1

>  <Name> (564)
BRL54443.cdx

$$$$
GSK 1292263.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (565)
565

>  <Formula> (565)
C23H28N4O4S

>  <MolWeight> (565)
456.55782

>  <Item Name> (565)
GSK1292263

>  <Catalog Number> (565)
S2149

>  <Synonyms> (565)
N/A

>  <Target> (565)
GPR

>  <Form> (565)
Free Base

>  <URL> (565)
http://www.selleckchem.com/products/GSK1292263.html

>  <CAS Number> (565)
1032823-75-8

>  <ALogP> (565)
3.893

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7

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>  <Name> (565)
GSK 1292263.cdx

$$$$
Methenamine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (566)
566

>  <Formula> (566)
C6H12N4

>  <MolWeight> (566)
140.18628

>  <Item Name> (566)
Methenamine (Mandelamine)

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S3139

>  <Synonyms> (566)
N/A

>  <Target> (566)
Antifection

>  <Form> (566)
Free Base

>  <URL> (566)
http://www.selleckchem.com/products/methenamine-mandelamine.html

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100-97-0

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0

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>  <Name> (566)
Methenamine.cdx

$$$$
Moguisteine.cdx
csChFnd80/08181710342D

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  3  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (567)
567

>  <Formula> (567)
C16H21NO5S

>  <MolWeight> (567)
339.40664

>  <Item Name> (567)
Moguisteine

>  <Catalog Number> (567)
S3104

>  <Synonyms> (567)
N/A

>  <Target> (567)
Others

>  <Form> (567)
Free Base

>  <URL> (567)
http://www.selleckchem.com/products/moguisteine.html

>  <CAS Number> (567)
119637-67-1

>  <ALogP> (567)
2.212

>  <HBA_Count> (567)
5

>  <HBD_Count> (567)
0

>  <Num_RotatableBonds> (567)
8

>  <Name> (567)
Moguisteine.cdx

$$$$
Nadifloxacin.cdx
csChFnd80/08181710342D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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  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
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 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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 19  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (568)
568

>  <Formula> (568)
C19H21FN2O4

>  <MolWeight> (568)
360.3794432

>  <Item Name> (568)
Nadifloxacin

>  <Catalog Number> (568)
S3105

>  <Synonyms> (568)
Nadixa

>  <Target> (568)
Antifection

>  <Form> (568)
Free Base

>  <URL> (568)
http://www.selleckchem.com/products/nadifloxacin.html

>  <CAS Number> (568)
124858-35-1

>  <ALogP> (568)
1.865

>  <HBA_Count> (568)
2

>  <HBD_Count> (568)
1

>  <Num_RotatableBonds> (568)
2

>  <Name> (568)
Nadifloxacin.cdx

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/08181710342D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    1.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3660    3.1915    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (569)
569

>  <Formula> (569)
C20H24ClN

>  <MolWeight> (569)
313.86426

>  <Item Name> (569)
Amitriptyline HCl

>  <Catalog Number> (569)
S3183

>  <Synonyms> (569)
N/A

>  <Target> (569)
5-HT Receptor

>  <Form> (569)
HCl

>  <URL> (569)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

>  <CAS Number> (569)
549-18-8

>  <ALogP> (569)
5.154

>  <HBA_Count> (569)
0

>  <HBD_Count> (569)
0

>  <Num_RotatableBonds> (569)
3

>  <Name> (569)
Amitriptyline hydrochloride.cdx

$$$$
LDE225.cdx
csChFnd80/08181710342D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1781    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (570)
570

>  <Formula> (570)
C26H26F3N3O3

>  <MolWeight> (570)
485.4981496

>  <Item Name> (570)
LDE225 (NVP-LDE225, Erismodegib)

>  <Catalog Number> (570)
S2151

>  <Synonyms> (570)
N/A

>  <Target> (570)
Smoothened

>  <Form> (570)
Free Base

>  <URL> (570)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

>  <CAS Number> (570)
956697-53-3

>  <ALogP> (570)
6.732

>  <HBA_Count> (570)
4

>  <HBD_Count> (570)
1

>  <Num_RotatableBonds> (570)
6

>  <Name> (570)
LDE225.cdx

$$$$
Sitafloxacin hydrate(1.5¸öË®).cdx
csChFnd80/08181710342D

 29 32  0  0  0  0  0  0  0  0999 V2000
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A   29
1.5H2O
M  END
>  <Mol_ID> (571)
571

>  <Formula> (571)
C19H18ClF2N3O3R

>  <MolWeight> (571)
409.8143264

>  <Item Name> (571)
Sitafloxacin hydrate

>  <Catalog Number> (571)
S2152

>  <Synonyms> (571)
DU 6859A, DU 6859, DU-6859, LS-184401

>  <Target> (571)
Antifection

>  <Form> (571)
1.5 hydrate

>  <URL> (571)
http://www.selleckchem.com/products/Sitafloxacin(DU-6859A).html

>  <CAS Number> (571)
163253-35-8

>  <ALogP> (571)
0.344

>  <HBA_Count> (571)
2

>  <HBD_Count> (571)
1

>  <Num_RotatableBonds> (571)
3

>  <Name> (571)
Sitafloxacin hydrate(1.5¸öË®).cdx

$$$$
Dabigatran etexilate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (572)
572

>  <Formula> (572)
C34H41N7O5

>  <MolWeight> (572)
627.73324

>  <Item Name> (572)
BIBR-1048 (Dabigatran)

>  <Catalog Number> (572)
S2154

>  <Synonyms> (572)
N/A

>  <Target> (572)
Thrombin

>  <Form> (572)
Free Base

>  <URL> (572)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

>  <CAS Number> (572)
211915-06-9

>  <ALogP> (572)
5.751

>  <HBA_Count> (572)
8

>  <HBD_Count> (572)
2

>  <Num_RotatableBonds> (572)
17

>  <Name> (572)
Dabigatran etexilate.cdx

$$$$
KW2449.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (573)
573

>  <Formula> (573)
C20H20N4O

>  <MolWeight> (573)
332.399

>  <Item Name> (573)
KW 2449

>  <Catalog Number> (573)
S2158

>  <Synonyms> (573)
N/A

>  <Target> (573)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (573)
Free Base

>  <URL> (573)
http://www.selleckchem.com/products/KW-2449.html

>  <CAS Number> (573)
1000669-72-6

>  <ALogP> (573)
2.723

>  <HBA_Count> (573)
2

>  <HBD_Count> (573)
2

>  <Num_RotatableBonds> (573)
3

>  <Name> (573)
KW2449.cdx

$$$$
Tebipenem pivoxil.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (574)
574

>  <Formula> (574)
C22H31N3O6S2

>  <MolWeight> (574)
497.62804

>  <Item Name> (574)
Tebipenem pivoxil (L-084)

>  <Catalog Number> (574)
S2159

>  <Synonyms> (574)
L-084, TBPM-PI, ME1211

>  <Target> (574)
Antifection

>  <Form> (574)
Free Base

>  <URL> (574)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

>  <CAS Number> (574)
161715-24-8

>  <ALogP> (574)
1.782

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6

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1

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>  <Name> (574)
Tebipenem pivoxil.cdx

$$$$
raf265.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (575)
575

>  <Formula> (575)
C24H16F6N6O

>  <MolWeight> (575)
518.4138592

>  <Item Name> (575)
RAF265 (CHIR-265)

>  <Catalog Number> (575)
S2161

>  <Synonyms> (575)
N/A

>  <Target> (575)
Raf, VEGFR

>  <Form> (575)
Free Base

>  <URL> (575)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

>  <CAS Number> (575)
927880-90-8

>  <ALogP> (575)
6.469

>  <HBA_Count> (575)
4

>  <HBD_Count> (575)
2

>  <Num_RotatableBonds> (575)
7

>  <Name> (575)
raf265.cdx

$$$$

csChFnd80/08181710342D

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M  END
>  <Mol_ID> (576)
576

>  <Formula> (576)
C24H30ClN3O5

>  <MolWeight> (576)
475.9651

>  <Item Name> (576)
ITF2357 (Givinostat)

>  <Catalog Number> (576)
S2170

>  <Synonyms> (576)
N/A

>  <Target> (576)
HDAC

>  <Form> (576)
HCl & hydrate

>  <URL> (576)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

>  <CAS Number> (576)
732302-99-7

>  <ALogP> (576)
4.046

>  <HBA_Count> (576)
3

>  <HBD_Count> (576)
2

>  <Num_RotatableBonds> (576)
9

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (577)
577

>  <Formula> (577)
C7H17Cl2N2O3P

>  <MolWeight> (577)
279.101241

>  <Item Name> (577)
Cyclophosphamide monohydrate

>  <Catalog Number> (577)
S2057

>  <Synonyms> (577)
N/A

>  <Target> (577)
DNA alkylator

>  <Form> (577)
Monohydrate

>  <URL> (577)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

>  <CAS Number> (577)
6055-19-2

>  <ALogP> (577)
-0.063

>  <HBA_Count> (577)
2

>  <HBD_Count> (577)
1

>  <Num_RotatableBonds> (577)
5

>  <Name> (577)
Cyclophosphamide monohydrate.cdx

$$$$
AG14361.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (578)
578

>  <Formula> (578)
C19H20N4O

>  <MolWeight> (578)
320.3883

>  <Item Name> (578)
AG14361

>  <Catalog Number> (578)
S2178

>  <Synonyms> (578)
N/A

>  <Target> (578)
PARP

>  <Form> (578)
Free Base

>  <URL> (578)
http://www.selleckchem.com/products/AG14361.html

>  <CAS Number> (578)
328543-09-5

>  <ALogP> (578)
2.576

>  <HBA_Count> (578)
2

>  <HBD_Count> (578)
1

>  <Num_RotatableBonds> (578)
3

>  <Name> (578)
AG14361.cdx

$$$$
LY2784544.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (579)
579

>  <Formula> (579)
C23H25ClFN7O

>  <MolWeight> (579)
469.9423032

>  <Item Name> (579)
Gandotinib (LY2784544)

>  <Catalog Number> (579)
S2179

>  <Synonyms> (579)
N/A

>  <Target> (579)
JAK

>  <Form> (579)
Free Base

>  <URL> (579)
http://www.selleckchem.com/products/LY2784544.html

>  <CAS Number> (579)
1229236-86-5

>  <ALogP> (579)
3.938

>  <HBA_Count> (579)
4

>  <HBD_Count> (579)
2

>  <Num_RotatableBonds> (579)
6

>  <Name> (579)
LY2784544.cdx

$$$$
MLN2238.cdx
csChFnd80/08181710342D

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    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.1073    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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  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (580)
580

>  <Formula> (580)
C14H19BCl2N2O4

>  <MolWeight> (580)
361.02866

>  <Item Name> (580)
Ixazomib (MLN2238)

>  <Catalog Number> (580)
S2180

>  <Synonyms> (580)
N/A

>  <Target> (580)
Proteasome

>  <Form> (580)
Free Base

>  <URL> (580)
http://www.selleckchem.com/products/MLN-2238.html

>  <CAS Number> (580)
1072833-77-2

>  <ALogP> (580)
3.344

>  <HBA_Count> (580)
2

>  <HBD_Count> (580)
2

>  <Num_RotatableBonds> (580)
7

>  <Name> (580)
MLN2238.cdx

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/08181710342D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    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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 13  7  1  0  0  0  0
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 17  9  1  0  0  0  0
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 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (581)
581

>  <Formula> (581)
C19H19ClN2

>  <MolWeight> (581)
310.82056

>  <Item Name> (581)
Desloratadine

>  <Catalog Number> (581)
S4012

>  <Synonyms> (581)
N/A

>  <Target> (581)
Histamine Receptor

>  <Form> (581)
Free Base

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

>  <CAS Number> (581)
100643-71-8

>  <ALogP> (581)
4.213

>  <HBA_Count> (581)
1

>  <HBD_Count> (581)
1

>  <Num_RotatableBonds> (581)
0

>  <Name> (581)
DESLORATADINE (desloratadine).cdx

$$$$
Ornidazole.cdx
csChFnd80/08181710342D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7431    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (582)
582

>  <Formula> (582)
C7H10ClN3O3

>  <MolWeight> (582)
219.6256

>  <Item Name> (582)
Ornidazole

>  <Catalog Number> (582)
S3121

>  <Synonyms> (582)
N/A

>  <Target> (582)
Antifection

>  <Form> (582)
Free Base

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

>  <CAS Number> (582)
16773-42-5

>  <ALogP> (582)
0.357

>  <HBA_Count> (582)
1

>  <HBD_Count> (582)
1

>  <Num_RotatableBonds> (582)
4

>  <Name> (582)
Ornidazole.cdx

$$$$
Oxybutynin chloride.cdx
csChFnd80/08181710342D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (583)
583

>  <Formula> (583)
C22H32ClNO3

>  <MolWeight> (583)
393.94738

>  <Item Name> (583)
Oxybutynin chloride

>  <Catalog Number> (583)
S3117

>  <Synonyms> (583)
N/A

>  <Target> (583)
AChR

>  <Form> (583)
Chloride

>  <URL> (583)
http://www.selleckchem.com/products/oxybutynin-chloride.html

>  <CAS Number> (583)
1508-65-2

>  <ALogP> (583)
5.028

>  <HBA_Count> (583)
2

>  <HBD_Count> (583)
0

>  <Num_RotatableBonds> (583)
10

>  <Name> (583)
Oxybutynin chloride.cdx

$$$$
MLN9708.cdx
csChFnd80/08181710342D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Proteasome

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Free Base

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1201902-80-8

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MLN9708.cdx

$$$$
ivermectin.cdx
csChFnd80/08181710342D

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585

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ivermectin.cdx

$$$$
AVC (sulfanilamide).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (586)
586

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C6H8N2O2S

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S1685

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Antifection

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63-74-1

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AVC (sulfanilamide).cdx

$$$$
Avasimibe.cdx
csChFnd80/08181710342D

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Avasimibe.cdx

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AZD8931.cdx

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PLK

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GSK 461364.cdx

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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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M  END
>  <Mol_ID> (599)
599

>  <Formula> (599)
C23H26F2N2O4

>  <MolWeight> (599)
432.4603464

>  <Item Name> (599)
DAPT (GSI-IX)

>  <Catalog Number> (599)
S2215

>  <Synonyms> (599)
GSI-IX

>  <Target> (599)
Gamma-secretase, Beta Amyloid

>  <Form> (599)
Free Base

>  <URL> (599)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

>  <CAS Number> (599)
208255-80-5

>  <ALogP> (599)
3.385

>  <HBA_Count> (599)
4

>  <HBD_Count> (599)
2

>  <Num_RotatableBonds> (599)
9

>  <Name> (599)
DAPT.cdx

$$$$
Mubritinib.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (600)
600

>  <Formula> (600)
C25H23F3N4O2

>  <MolWeight> (600)
468.4709296

>  <Item Name> (600)
Mubritinib (TAK 165)

>  <Catalog Number> (600)
S2216

>  <Synonyms> (600)
TAK 165, TAK165

>  <Target> (600)
HER2

>  <Form> (600)
Free Base

>  <URL> (600)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (600)
366017-09-6

>  <ALogP> (600)
5.844

>  <HBA_Count> (600)
5

>  <HBD_Count> (600)
0

>  <Num_RotatableBonds> (600)
11

>  <Name> (600)
Mubritinib.cdx

$$$$
irinotecan.cdx
csChFnd80/08181710342D

 47 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (601)
601

>  <Formula> (601)
C33H45ClN4O9

>  <MolWeight> (601)
677.1848

>  <Item Name> (601)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (601)
S2217

>  <Synonyms> (601)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (601)
Topoisomerase

>  <Form> (601)
HCl & trihydrate

>  <URL> (601)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (601)
136572-09-3

>  <ALogP> (601)
3.446

>  <HBA_Count> (601)
6

>  <HBD_Count> (601)
0

>  <Num_RotatableBonds> (601)
5

>  <Name> (601)
irinotecan.cdx

$$$$
PP442.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (602)
602

>  <Formula> (602)
C16H16N6O

>  <MolWeight> (602)
308.33784

>  <Item Name> (602)
Torkinib (PP242)

>  <Catalog Number> (602)
S2218

>  <Synonyms> (602)
TORKinib

>  <Target> (602)
mTOR

>  <Form> (602)
Free Base

>  <URL> (602)
http://www.selleckchem.com/products/PP242.html

>  <CAS Number> (602)
1092351-67-1

>  <ALogP> (602)
2.908

>  <HBA_Count> (602)
3

>  <HBD_Count> (602)
3

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2

>  <Name> (602)
PP442.cdx

$$$$
CYT 387.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (603)
603

>  <Formula> (603)
C23H22N6O2

>  <MolWeight> (603)
414.45978

>  <Item Name> (603)
Momelotinib (CYT387)

>  <Catalog Number> (603)
S2219

>  <Synonyms> (603)
CYT 11387

>  <Target> (603)
JAK

>  <Form> (603)
Free Base

>  <URL> (603)
http://www.selleckchem.com/products/Cyt387.html

>  <CAS Number> (603)
1056634-68-4

>  <ALogP> (603)
2.857

>  <HBA_Count> (603)
4

>  <HBD_Count> (603)
2

>  <Num_RotatableBonds> (603)
6

>  <Name> (603)
CYT 387.cdx

$$$$
SB 590885.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (604)
604

>  <Formula> (604)
C27H27N5O2

>  <MolWeight> (604)
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>  <Item Name> (604)
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S2220

>  <Synonyms> (604)
GSK2118436

>  <Target> (604)
Raf

>  <Form> (604)
Free Base

>  <URL> (604)
http://www.selleckchem.com/products/SB590885.html

>  <CAS Number> (604)
405554-55-4

>  <ALogP> (604)
4.503

>  <HBA_Count> (604)
4

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1

>  <Num_RotatableBonds> (604)
7

>  <Name> (604)
SB 590885.cdx

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (605)
605

>  <Formula> (605)
C22H18O11

>  <MolWeight> (605)
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>  <Item Name> (605)
(-)-Epigallocatechin gallate

>  <Catalog Number> (605)
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>  <Synonyms> (605)
EGCG

>  <Target> (605)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (605)
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>  <URL> (605)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

>  <CAS Number> (605)
989-51-5

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>  <Name> (605)
(-)-Epigallocatechin gallate.cdx

$$$$
(+)-Usniacin.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (606)
606

>  <Formula> (606)
C18H16O7

>  <MolWeight> (606)
344.31544

>  <Item Name> (606)
(+)-Usniacin (D-Usnic acid)

>  <Catalog Number> (606)
S2252

>  <Synonyms> (606)
D-Usnic acid

>  <Target> (606)
Others

>  <Form> (606)
Free Base

>  <URL> (606)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

>  <CAS Number> (606)
7562-61-0

>  <ALogP> (606)
1.087

>  <HBA_Count> (606)
4

>  <HBD_Count> (606)
3

>  <Num_RotatableBonds> (606)
2

>  <Name> (606)
(+)-Usniacin.cdx

$$$$
3-Indolebutyric acid.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (607)
607

>  <Formula> (607)
C12H13NO2

>  <MolWeight> (607)
203.23712

>  <Item Name> (607)
3-Indolebutyric acid (IBA)

>  <Catalog Number> (607)
S2253

>  <Synonyms> (607)
IBA

>  <Target> (607)
Others

>  <Form> (607)
Free Base

>  <URL> (607)
http://www.selleckchem.com/products/3-Indolebutyric-acid(IBA).html

>  <CAS Number> (607)
133-32-4

>  <ALogP> (607)
2.7

>  <HBA_Count> (607)
1

>  <HBD_Count> (607)
1

>  <Num_RotatableBonds> (607)
4

>  <Name> (607)
3-Indolebutyric acid.cdx

$$$$
4-Methylumbelliferone.cdx
csChFnd80/08181710342D

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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (608)
608

>  <Formula> (608)
C10H8O3

>  <MolWeight> (608)
176.16872

>  <Item Name> (608)
4-Methylumbelliferone (4-MU)

>  <Catalog Number> (608)
S2256

>  <Synonyms> (608)
4-MU

>  <Target> (608)
Others

>  <Form> (608)
Free Base

>  <URL> (608)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

>  <CAS Number> (608)
90-33-5

>  <ALogP> (608)
2.104

>  <HBA_Count> (608)
2

>  <HBD_Count> (608)
1

>  <Num_RotatableBonds> (608)
0

>  <Name> (608)
4-Methylumbelliferone.cdx

$$$$
AESCULIN.cdx
csChFnd80/08181710342D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (609)
609

>  <Formula> (609)
C15H16O9

>  <MolWeight> (609)
340.28214

>  <Item Name> (609)
Aesculin (Esculin)

>  <Catalog Number> (609)
S2258

>  <Synonyms> (609)
Esculin

>  <Target> (609)
Others

>  <Form> (609)
Free Base

>  <URL> (609)
http://www.selleckchem.com/products/Aesculin(Esculin).html

>  <CAS Number> (609)
531-75-9

>  <ALogP> (609)
-0.514

>  <HBA_Count> (609)
4

>  <HBD_Count> (609)
5

>  <Num_RotatableBonds> (609)
3

>  <Name> (609)
AESCULIN.cdx

$$$$
Amygdalin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (610)
610

>  <Formula> (610)
C20H27NO11

>  <MolWeight> (610)
457.42848

>  <Item Name> (610)
Amygdalin

>  <Catalog Number> (610)
S2260

>  <Synonyms> (610)
N/A

>  <Target> (610)
Others

>  <Form> (610)
Free Base

>  <URL> (610)
http://www.selleckchem.com/products/Amygdalin.html

>  <CAS Number> (610)
29883-15-6

>  <ALogP> (610)
-2.403

>  <HBA_Count> (610)
4

>  <HBD_Count> (610)
7

>  <Num_RotatableBonds> (610)
7

>  <Name> (610)
Amygdalin.cdx

$$$$
Andrographolide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (611)
611

>  <Formula> (611)
C20H30O5

>  <MolWeight> (611)
350.4492

>  <Item Name> (611)
Andrographolide

>  <Catalog Number> (611)
S2261

>  <Synonyms> (611)
N/A

>  <Target> (611)
NF-¦ÊB

>  <Form> (611)
Free Base

>  <URL> (611)
http://www.selleckchem.com/products/Andrographolide.html

>  <CAS Number> (611)
5508-58-7

>  <ALogP> (611)
2.056

>  <HBA_Count> (611)
2

>  <HBD_Count> (611)
3

>  <Num_RotatableBonds> (611)
3

>  <Name> (611)
Andrographolide.cdx

$$$$
Apigenin.cdx
csChFnd80/08181710342D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (612)
612

>  <Formula> (612)
C15H10O5

>  <MolWeight> (612)
270.2369

>  <Item Name> (612)
Apigenin

>  <Catalog Number> (612)
S2262

>  <Synonyms> (612)
N/A

>  <Target> (612)
P450

>  <Form> (612)
Free Base

>  <URL> (612)
http://www.selleckchem.com/products/Apigenin.html

>  <CAS Number> (612)
520-36-5

>  <ALogP> (612)
2.41

>  <HBA_Count> (612)
2

>  <HBD_Count> (612)
3

>  <Num_RotatableBonds> (612)
1

>  <Name> (612)
Apigenin.cdx

$$$$
Arbutin.cdx
csChFnd80/08181710342D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (613)
613

>  <Formula> (613)
C12H16O7

>  <MolWeight> (613)
272.25124

>  <Item Name> (613)
Arbutin (Uva, p-Arbutin)

>  <Catalog Number> (613)
S2263

>  <Synonyms> (613)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside

>  <Target> (613)
Estrogen/progestogen Receptor

>  <Form> (613)
Free Base

>  <URL> (613)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

>  <CAS Number> (613)
497-76-7

>  <ALogP> (613)
-0.584

>  <HBA_Count> (613)
2

>  <HBD_Count> (613)
5

>  <Num_RotatableBonds> (613)
3

>  <Name> (613)
Arbutin.cdx

$$$$
Ipriflavone.cdx
csChFnd80/08181710342D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (614)
614

>  <Formula> (614)
C18H16O3

>  <MolWeight> (614)
280.31784

>  <Item Name> (614)
Ipriflavone

>  <Catalog Number> (614)
S2422

>  <Synonyms> (614)
N/A

>  <Target> (614)
Others

>  <Form> (614)
Free Base

>  <URL> (614)
http://www.selleckchem.com/products/ipriflavone.html

>  <CAS Number> (614)
35212-22-7

>  <ALogP> (614)
3.576

>  <HBA_Count> (614)
3

>  <HBD_Count> (614)
0

>  <Num_RotatableBonds> (614)
3

>  <Name> (614)
Ipriflavone.cdx

$$$$
Asiatic acid.cdx
csChFnd80/08181710342D

 38 42  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (615)
615

>  <Formula> (615)
C30H48O5

>  <MolWeight> (615)
488.69912

>  <Item Name> (615)
Asiatic acid

>  <Catalog Number> (615)
S2266

>  <Synonyms> (615)
N/A

>  <Target> (615)
p38 MAPK

>  <Form> (615)
Free Base

>  <URL> (615)
http://www.selleckchem.com/products/Asiatic-acid.html

>  <CAS Number> (615)
464-92-6

>  <ALogP> (615)
4.435

>  <HBA_Count> (615)
1

>  <HBD_Count> (615)
3

>  <Num_RotatableBonds> (615)
2

>  <Name> (615)
Asiatic acid.cdx

$$$$
Baicalein.cdx
csChFnd80/08181710342D

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GluR

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N/A

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AChR

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Baicalin.cdx
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   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    0.0000    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
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 13  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
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  6 19  1  1  0  0  0
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 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 35 30  1  0  0  0  0
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 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 49  1  6  0  0  0
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 49 51  1  0  0  0  0
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 30 53  1  1  0  0  0
 41 54  1  1  0  0  0
M  END
>  <Mol_ID> (620)
620

>  <Formula> (620)
C38H72N2O12

>  <MolWeight> (620)
748.98448

>  <Item Name> (620)
Azithromycin

>  <Catalog Number> (620)
s1835

>  <Synonyms> (620)
CP-62993, XZ-450

>  <Target> (620)
autophagy

>  <Form> (620)
Free Base

>  <URL> (620)
http://www.selleckchem.com/products/azithromycin-zithromax.h

>  <CAS Number> (620)
83905-01-5

>  <ALogP> (620)
2.078

>  <HBA_Count> (620)
7

>  <HBD_Count> (620)
3

>  <Num_RotatableBonds> (620)
7

>  <Name> (620)
Azithromycin.cdx

$$$$
VX 765.cdx
csChFnd80/08181710342D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9517    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    3.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.3647    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  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 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (621)
621

>  <Formula> (621)
C24H33ClN4O6

>  <MolWeight> (621)
508.99502

>  <Item Name> (621)
Belnacasan (VX-765)

>  <Catalog Number> (621)
S2228

>  <Synonyms> (621)
N/A

>  <Target> (621)
Caspase

>  <Form> (621)
Free Base

>  <URL> (621)
http://www.selleckchem.com/products/VX-765.html

>  <CAS Number> (621)
273404-37-8

>  <ALogP> (621)
1.698

>  <HBA_Count> (621)
6

>  <HBD_Count> (621)
3

>  <Num_RotatableBonds> (621)
8

>  <Name> (621)
VX 765.cdx

$$$$
Bengenin.cdx
csChFnd80/08181710342D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 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 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
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 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (622)
622

>  <Formula> (622)
C14H16O9

>  <MolWeight> (622)
328.27144

>  <Item Name> (622)
Bergenin (Cuscutin)

>  <Catalog Number> (622)
S2270

>  <Synonyms> (622)
Cuscutin

>  <Target> (622)
Others

>  <Form> (622)
Free Base

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

>  <CAS Number> (622)
477-90-7

>  <ALogP> (622)
-0.849

>  <HBA_Count> (622)
4

>  <HBD_Count> (622)
5

>  <Num_RotatableBonds> (622)
2

>  <Name> (622)
Bengenin.cdx

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/08181710342D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   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
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (623)
623

>  <Formula> (623)
C20H18ClNO4

>  <MolWeight> (623)
371.81422

>  <Item Name> (623)
Berberine chloride

>  <Catalog Number> (623)
S2271

>  <Synonyms> (623)
N/A

>  <Target> (623)
Antifection

>  <Form> (623)
chloride

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

>  <CAS Number> (623)
633-65-8

>  <ALogP> (623)
1.289

>  <HBA_Count> (623)
4

>  <HBD_Count> (623)
0

>  <Num_RotatableBonds> (623)
2

>  <Name> (623)
Berberine  Hydrochloride.cdx

$$$$
Bilobalide.cdx
csChFnd80/08181710342D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (624)
624

>  <Formula> (624)
C15H18O8

>  <MolWeight> (624)
326.29862

>  <Item Name> (624)
Bilobalide

>  <Catalog Number> (624)
S2276

>  <Synonyms> (624)
N/A

>  <Target> (624)
Others

>  <Form> (624)
Free Base

>  <URL> (624)
http://www.selleckchem.com/products/Bilobalide.html

>  <CAS Number> (624)
33570-04-6

>  <ALogP> (624)
-0.641

>  <HBA_Count> (624)
6

>  <HBD_Count> (624)
1

>  <Num_RotatableBonds> (624)
1

>  <Name> (624)
Bilobalide.cdx

$$$$
Caffeic acid.cdx
csChFnd80/08181710342D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    4.2073    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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 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (625)
625

>  <Formula> (625)
C9H8O4

>  <MolWeight> (625)
180.15742

>  <Item Name> (625)
Caffeic acid

>  <Catalog Number> (625)
S2277

>  <Synonyms> (625)
N/A

>  <Target> (625)
Others

>  <Form> (625)
Free Base

>  <URL> (625)
http://www.selleckchem.com/products/Caffeic-acid.html

>  <CAS Number> (625)
331-39-5

>  <ALogP> (625)
1.443

>  <HBA_Count> (625)
1

>  <HBD_Count> (625)
2

>  <Num_RotatableBonds> (625)
2

>  <Name> (625)
Caffeic acid.cdx

$$$$
Chlorogenic acid.cdx
csChFnd80/08181710342D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (626)
626

>  <Formula> (626)
C16H18O9

>  <MolWeight> (626)
354.30872

>  <Item Name> (626)
Chlorogenic acid

>  <Catalog Number> (626)
S2280

>  <Synonyms> (626)
N/A

>  <Target> (626)
Others

>  <Form> (626)
Free Base

>  <URL> (626)
http://www.selleckchem.com/products/Chlorogenic-acid.html

>  <CAS Number> (626)
327-97-9

>  <ALogP> (626)
-0.34

>  <HBA_Count> (626)
3

>  <HBD_Count> (626)
4

>  <Num_RotatableBonds> (626)
5

>  <Name> (626)
Chlorogenic acid.cdx

$$$$
Chrysin.cdx
csChFnd80/08181710342D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    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> (627)
627

>  <Formula> (627)
C15H10O4

>  <MolWeight> (627)
254.2375

>  <Item Name> (627)
Chrysin

>  <Catalog Number> (627)
S2281

>  <Synonyms> (627)
N/A

>  <Target> (627)
Others

>  <Form> (627)
Free Base

>  <URL> (627)
http://www.selleckchem.com/products/Chrysin.html

>  <CAS Number> (627)
480-40-0

>  <ALogP> (627)
2.652

>  <HBA_Count> (627)
2

>  <HBD_Count> (627)
2

>  <Num_RotatableBonds> (627)
1

>  <Name> (627)
Chrysin.cdx

$$$$
Cinchonidine.cdx
csChFnd80/08181710342D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    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> (628)
628

>  <Formula> (628)
C19H22N2O

>  <MolWeight> (628)
294.39078

>  <Item Name> (628)
Cinchonidine

>  <Catalog Number> (628)
S2282

>  <Synonyms> (628)
N/A

>  <Target> (628)
Antifection

>  <Form> (628)
Free Base

>  <URL> (628)
http://www.selleckchem.com/products/Cinchonidine.html

>  <CAS Number> (628)
485-71-2

>  <ALogP> (628)
2.75

>  <HBA_Count> (628)
1

>  <HBD_Count> (628)
1

>  <Num_RotatableBonds> (628)
3

>  <Name> (628)
Cinchonidine.cdx

$$$$
Cryptotanshinone.cdx
csChFnd80/08181710342D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (629)
629

>  <Formula> (629)
C19H20O3

>  <MolWeight> (629)
296.3603

>  <Item Name> (629)
Cryptotanshinone

>  <Catalog Number> (629)
S2285

>  <Synonyms> (629)
N/A

>  <Target> (629)
STAT

>  <Form> (629)
Free Base

>  <URL> (629)
http://www.selleckchem.com/products/Cryptotanshinone.html

>  <CAS Number> (629)
35825-57-1

>  <ALogP> (629)
3.761

>  <HBA_Count> (629)
3

>  <HBD_Count> (629)
0

>  <Num_RotatableBonds> (629)
0

>  <Name> (629)
Cryptotanshinone.cdx

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/08181710342D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  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  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 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
  3 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
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (630)
630

>  <Formula> (630)
C20H25ClN2O5

>  <MolWeight> (630)
408.8759

>  <Item Name> (630)
Amlodipine (Norvasc)

>  <Catalog Number> (630)
S1905

>  <Synonyms> (630)
Istin, Norvasc, Caduet

>  <Target> (630)
Calcium Channel

>  <Form> (630)
Free Base

>  <URL> (630)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

>  <CAS Number> (630)
88150-42-9

>  <ALogP> (630)
1.576

>  <HBA_Count> (630)
5

>  <HBD_Count> (630)
2

>  <Num_RotatableBonds> (630)
10

>  <Name> (630)
AMLODIPINE (amlodipine).cdx

$$$$
Cyclosporin A.cdx
csChFnd80/08181710342D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4116    0.0000    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
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 10  5  1  0  0  0  0
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 10 40  1  0  0  0  0
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M  END
>  <Mol_ID> (631)
631

>  <Formula> (631)
C62H111N11O12

>  <MolWeight> (631)
1202.61124

>  <Item Name> (631)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (631)
S2286

>  <Synonyms> (631)
Cyclosporine A

>  <Target> (631)
phosphatase

>  <Form> (631)
Free Base

>  <URL> (631)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (631)
59865-13-3

>  <ALogP> (631)
4.333

>  <HBA_Count> (631)
11

>  <HBD_Count> (631)
5

>  <Num_RotatableBonds> (631)
15

>  <Name> (631)
Cyclosporin A.cdx

$$$$
Cytisine.cdx
csChFnd80/08181710342D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (632)
632

>  <Formula> (632)
C11H14N2O

>  <MolWeight> (632)
190.24166

>  <Item Name> (632)
Cytisine (Baphitoxine, Sophorine)

>  <Catalog Number> (632)
S2287

>  <Synonyms> (632)
Baphitoxine, Sophorine

>  <Target> (632)
AChR

>  <Form> (632)
Free Base

>  <URL> (632)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

>  <CAS Number> (632)
485-35-8

>  <ALogP> (632)
-0.338

>  <HBA_Count> (632)
1

>  <HBD_Count> (632)
1

>  <Num_RotatableBonds> (632)
0

>  <Name> (632)
Cytisine.cdx

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/08181710342D

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    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (633)
633

>  <Formula> (633)
C7H16ClNO3

>  <MolWeight> (633)
197.65984

>  <Item Name> (633)
DL-Carnitine hydrochloride

>  <Catalog Number> (633)
S2293

>  <Synonyms> (633)
N/A

>  <Target> (633)
Others

>  <Form> (633)
Hydrochloride

>  <URL> (633)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

>  <CAS Number> (633)
461-05-2

>  <ALogP> (633)
-4.49

>  <HBA_Count> (633)
1

>  <HBD_Count> (633)
1

>  <Num_RotatableBonds> (633)
4

>  <Name> (633)
DL-Carnitine hydrochloride.cdx

$$$$
Emodin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (634)
634

>  <Formula> (634)
C15H10O5

>  <MolWeight> (634)
270.2369

>  <Item Name> (634)
Emodin

>  <Catalog Number> (634)
S2295

>  <Synonyms> (634)
N/A

>  <Target> (634)
Dehydrogenase

>  <Form> (634)
Free Base

>  <URL> (634)
http://www.selleckchem.com/products/Emodin.html

>  <CAS Number> (634)
518-82-1

>  <ALogP> (634)
2.568

>  <HBA_Count> (634)
2

>  <HBD_Count> (634)
3

>  <Num_RotatableBonds> (634)
0

>  <Name> (634)
Emodin.cdx

$$$$
Enoxolone.cdx
csChFnd80/08181710342D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 35 37  1  0  0  0  0
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M  END
>  <Mol_ID> (635)
635

>  <Formula> (635)
C30H46O4

>  <MolWeight> (635)
470.68384

>  <Item Name> (635)
Enoxolone (Glycyrrhetin)

>  <Catalog Number> (635)
S2296

>  <Synonyms> (635)
Glycyrrhetin, Uralenic acid

>  <Target> (635)
Dehydrogenase

>  <Form> (635)
Free Base

>  <URL> (635)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

>  <CAS Number> (635)
471-53-4

>  <ALogP> (635)
5.656

>  <HBA_Count> (635)
2

>  <HBD_Count> (635)
1

>  <Num_RotatableBonds> (635)
1

>  <Name> (635)
Enoxolone.cdx

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/08181710342D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (636)
636

>  <Formula> (636)
C20H16N2O5

>  <MolWeight> (636)
364.35144

>  <Item Name> (636)
10-Hydroxycamptothecin

>  <Catalog Number> (636)
S2423

>  <Synonyms> (636)
N/A

>  <Target> (636)
Topoisomerase

>  <Form> (636)
Free Base

>  <URL> (636)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (636)
19685-09-7

>  <ALogP> (636)
1.504

>  <HBA_Count> (636)
4

>  <HBD_Count> (636)
1

>  <Num_RotatableBonds> (636)
1

>  <Name> (636)
10-Hydroxycamptothecin.cdx

$$$$
Fisetin.cdx
csChFnd80/08181710342D

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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (637)
637

>  <Formula> (637)
C15H10O6

>  <MolWeight> (637)
286.2363

>  <Item Name> (637)
Fisetin (Fustel)

>  <Catalog Number> (637)
S2298

>  <Synonyms> (637)
Fustel, Viset

>  <Target> (637)
Sirtuin

>  <Form> (637)
Free Base

>  <URL> (637)
http://www.selleckchem.com/products/Fisetin(Fustel).html

>  <CAS Number> (637)
528-48-3

>  <ALogP> (637)
1.872

>  <HBA_Count> (637)
2

>  <HBD_Count> (637)
4

>  <Num_RotatableBonds> (637)
1

>  <Name> (637)
Fisetin.cdx

$$$$
Formononetin.cdx
csChFnd80/08181710342D

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    3.6331    2.7976    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
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.0976    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    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 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> (638)
638

>  <Formula> (638)
C16H12O4

>  <MolWeight> (638)
268.26408

>  <Item Name> (638)
Formononetin (Formononetol)

>  <Catalog Number> (638)
S2299

>  <Synonyms> (638)
Biochanin B, Formononetol

>  <Target> (638)
Others

>  <Form> (638)
Free Base

>  <URL> (638)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

>  <CAS Number> (638)
485-72-3

>  <ALogP> (638)
2.608

>  <HBA_Count> (638)
3

>  <HBD_Count> (638)
1

>  <Num_RotatableBonds> (638)
2

>  <Name> (638)
Formononetin.cdx

$$$$
Fumalic acid.cdx
csChFnd80/08181710342D

 14 14  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
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    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
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (639)
639

>  <Formula> (639)
C10H10O4

>  <MolWeight> (639)
194.184

>  <Item Name> (639)
Fumalic acid (Ferulic acid)

>  <Catalog Number> (639)
S2300

>  <Synonyms> (639)
Ferulic acid

>  <Target> (639)
Others

>  <Form> (639)
Free Base

>  <URL> (639)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

>  <CAS Number> (639)
1135-24-6

>  <ALogP> (639)
1.669

>  <HBA_Count> (639)
2

>  <HBD_Count> (639)
1

>  <Num_RotatableBonds> (639)
3

>  <Name> (639)
Fumalic acid.cdx

$$$$
Gramine.cdx
csChFnd80/08181710342D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    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
  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
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  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (640)
640

>  <Formula> (640)
C11H14N2

>  <MolWeight> (640)
174.24226

>  <Item Name> (640)
Gramine

>  <Catalog Number> (640)
S2304

>  <Synonyms> (640)
N/A

>  <Target> (640)
Others

>  <Form> (640)
Free Base

>  <URL> (640)
http://www.selleckchem.com/products/Gramine.html

>  <CAS Number> (640)
87-52-5

>  <ALogP> (640)
2.197

>  <HBA_Count> (640)
0

>  <HBD_Count> (640)
1

>  <Num_RotatableBonds> (640)
2

>  <Name> (640)
Gramine.cdx

$$$$

csChFnd80/08181710342D

 67 73  0  0  0  0  0  0  0  0999 V2000
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 65 66  1  0  0  0  0
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M  END
>  <Mol_ID> (641)
641

>  <Formula> (641)
C47H80O17

>  <MolWeight> (641)
917.1279

>  <Item Name> (641)
Gynostemma Extract

>  <Catalog Number> (641)
S2306

>  <Synonyms> (641)
N/A

>  <Target> (641)
Others

>  <Form> (641)
Free Base

>  <URL> (641)
http://www.selleckchem.com/products/Gynostemma-Extract.html

>  <CAS Number> (641)
80321-63-7

>  <ALogP> (641)
1.059

>  <HBA_Count> (641)
6

>  <HBD_Count> (641)
11

>  <Num_RotatableBonds> (641)
12

$$$$
Rotundine.cdx
csChFnd80/08181710342D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (642)
642

>  <Formula> (642)
C21H25NO4

>  <MolWeight> (642)
355.4275

>  <Item Name> (642)
Rotundine

>  <Catalog Number> (642)
S2437

>  <Synonyms> (642)
N/A

>  <Target> (642)
Dopamine Receptor

>  <Form> (642)
Free Base

>  <URL> (642)
http://www.selleckchem.com/products/rotundine.html

>  <CAS Number> (642)
483-14-7

>  <ALogP> (642)
3.599

>  <HBA_Count> (642)
4

>  <HBD_Count> (642)
0

>  <Num_RotatableBonds> (642)
4

>  <Name> (642)
Rotundine.cdx

$$$$
Tolbutamide.cdx
csChFnd80/08181710342D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    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
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    1.2124    2.1000    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
    0.0000    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
  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
  7  8  2  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
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 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (643)
643

>  <Formula> (643)
C12H18N2O3S

>  <MolWeight> (643)
270.34792

>  <Item Name> (643)
Tolbutamide

>  <Catalog Number> (643)
S2443

>  <Synonyms> (643)
N/A

>  <Target> (643)
Potassium Channel

>  <Form> (643)
Free Base

>  <URL> (643)
http://www.selleckchem.com/products/tolbutamide.html

>  <CAS Number> (643)
64-77-7

>  <ALogP> (643)
2.336

>  <HBA_Count> (643)
3

>  <HBD_Count> (643)
2

>  <Num_RotatableBonds> (643)
5

>  <Name> (643)
Tolbutamide.cdx

$$$$
Hesperetin.cdx
csChFnd80/08181710342D

 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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   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
    2.4207    4.1951    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    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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 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (644)
644

>  <Formula> (644)
C16H14O6

>  <MolWeight> (644)
302.27876

>  <Item Name> (644)
Hesperetin

>  <Catalog Number> (644)
S2308

>  <Synonyms> (644)
N/A

>  <Target> (644)
Histamine Receptor

>  <Form> (644)
Free Base

>  <URL> (644)
http://www.selleckchem.com/products/Hesperetin.html

>  <CAS Number> (644)
520-33-2

>  <ALogP> (644)
2.357

>  <HBA_Count> (644)
3

>  <HBD_Count> (644)
3

>  <Num_RotatableBonds> (644)
2

>  <Name> (644)
Hesperetin.cdx

$$$$
Hesperidin.cdx
csChFnd80/08181710342D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 27 22  1  0  0  0  0
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M  END
>  <Mol_ID> (645)
645

>  <Formula> (645)
C28H34O15

>  <MolWeight> (645)
610.56056

>  <Item Name> (645)
Hesperidin

>  <Catalog Number> (645)
S2309

>  <Synonyms> (645)
N/A

>  <Target> (645)
NULL

>  <Form> (645)
Free Base

>  <URL> (645)
http://www.selleckchem.com/products/Hesperidin.html

>  <CAS Number> (645)
520-26-3

>  <ALogP> (645)
-0.431

>  <HBA_Count> (645)
7

>  <HBD_Count> (645)
8

>  <Num_RotatableBonds> (645)
7

>  <Name> (645)
Hesperidin.cdx

$$$$
Honokiol.cdx
csChFnd80/08181710342D

 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
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M  END
>  <Mol_ID> (646)
646

>  <Formula> (646)
C18H18O2

>  <MolWeight> (646)
266.33432

>  <Item Name> (646)
Honokiol

>  <Catalog Number> (646)
S2310

>  <Synonyms> (646)
N/A

>  <Target> (646)
Akt, MEK

>  <Form> (646)
Free Base

>  <URL> (646)
http://www.selleckchem.com/products/Honokiol.html

>  <CAS Number> (646)
35354-74-6

>  <ALogP> (646)
4.88

>  <HBA_Count> (646)
0

>  <HBD_Count> (646)
2

>  <Num_RotatableBonds> (646)
5

>  <Name> (646)
Honokiol.cdx

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/08181710342D

 32 35  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> (647)
647

>  <Formula> (647)
C24H40O4

>  <MolWeight> (647)
392.572

>  <Item Name> (647)
Hyodeoxycholic acid (HDCA)

>  <Catalog Number> (647)
S2311

>  <Synonyms> (647)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA

>  <Target> (647)
Others

>  <Form> (647)
Free Base

>  <URL> (647)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

>  <CAS Number> (647)
83-49-8

>  <ALogP> (647)
4.014

>  <HBA_Count> (647)
1

>  <HBD_Count> (647)
2

>  <Num_RotatableBonds> (647)
4

>  <Name> (647)
Hyodeoxycholic acid.cdx

$$$$
Icariin.cdx
csChFnd80/08181710342D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (648)
648

>  <Formula> (648)
C33H40O15

>  <MolWeight> (648)
676.6617

>  <Item Name> (648)
Icariin

>  <Catalog Number> (648)
S2312

>  <Synonyms> (648)
N/A

>  <Target> (648)
PDE

>  <Form> (648)
Free Base

>  <URL> (648)
http://www.selleckchem.com/products/Icariin.html

>  <CAS Number> (648)
489-32-7

>  <ALogP> (648)
0.983

>  <HBA_Count> (648)
7

>  <HBD_Count> (648)
8

>  <Num_RotatableBonds> (648)
9

>  <Name> (648)
Icariin.cdx

$$$$
Indole-3-carbinol.cdx
csChFnd80/08181710342D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (649)
649

>  <Formula> (649)
C9H9NO

>  <MolWeight> (649)
147.17386

>  <Item Name> (649)
Indole-3-carbinol

>  <Catalog Number> (649)
S2313

>  <Synonyms> (649)
N/A

>  <Target> (649)
NF-¦ÊB

>  <Form> (649)
Free Base

>  <URL> (649)
http://www.selleckchem.com/products/Indole-3-carbinol.html

>  <CAS Number> (649)
700-06-1

>  <ALogP> (649)
1.518

>  <HBA_Count> (649)
0

>  <HBD_Count> (649)
2

>  <Num_RotatableBonds> (649)
1

>  <Name> (649)
Indole-3-carbinol.cdx

$$$$
Kaempferol.cdx
csChFnd80/08181710342D

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    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (650)
650

>  <Formula> (650)
C15H10O6

>  <MolWeight> (650)
286.2363

>  <Item Name> (650)
Kaempferol

>  <Catalog Number> (650)
S2314

>  <Synonyms> (650)
N/A

>  <Target> (650)
Others

>  <Form> (650)
Free Base

>  <URL> (650)
http://www.selleckchem.com/products/Kaempferol.html

>  <CAS Number> (650)
520-18-3

>  <ALogP> (650)
1.872

>  <HBA_Count> (650)
2

>  <HBD_Count> (650)
4

>  <Num_RotatableBonds> (650)
1

>  <Name> (650)
Kaempferol.cdx

$$$$
Kinetin.cdx
csChFnd80/08181710342D

 16 18  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
    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
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2922    7.1180    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)
C10H9N5O

>  <MolWeight> (651)
215.21136

>  <Item Name> (651)
Kinetin (6-Furfuryladenine)

>  <Catalog Number> (651)
S2316

>  <Synonyms> (651)
6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin

>  <Target> (651)
Others

>  <Form> (651)
Free Base

>  <URL> (651)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

>  <CAS Number> (651)
525-79-1

>  <ALogP> (651)
0.875

>  <HBA_Count> (651)
4

>  <HBD_Count> (651)
2

>  <Num_RotatableBonds> (651)
3

>  <Name> (651)
Kinetin.cdx

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/08181710342D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4472    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
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M  END
>  <Mol_ID> (652)
652

>  <Formula> (652)
C6H14O6

>  <MolWeight> (652)
182.17176

>  <Item Name> (652)
L (+)-Rhamnose Monohydrate

>  <Catalog Number> (652)
S2317

>  <Synonyms> (652)
N/A

>  <Target> (652)
Others

>  <Form> (652)
Monohydrate

>  <URL> (652)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

>  <CAS Number> (652)
10030-85-0

>  <ALogP> (652)
-1.833

>  <HBA_Count> (652)
1

>  <HBD_Count> (652)
3

>  <Num_RotatableBonds> (652)
0

>  <Name> (652)
L(+)-Rhamnose Monohydrate.cdx

$$$$
Luteolin.cdx
csChFnd80/08181710342D

 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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   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
    2.4207    4.1951    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    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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 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (653)
653

>  <Formula> (653)
C15H10O6

>  <MolWeight> (653)
286.2363

>  <Item Name> (653)
Luteolin

>  <Catalog Number> (653)
S2320

>  <Synonyms> (653)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (653)
PDE

>  <Form> (653)
Free Base

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

>  <CAS Number> (653)
491-70-3

>  <ALogP> (653)
2.168

>  <HBA_Count> (653)
2

>  <HBD_Count> (653)
4

>  <Num_RotatableBonds> (653)
1

>  <Name> (653)
Luteolin.cdx

$$$$
Magnolol.cdx
csChFnd80/08181710342D

 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
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
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 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (654)
654

>  <Formula> (654)
C18H18O2

>  <MolWeight> (654)
266.33432

>  <Item Name> (654)
Magnolol

>  <Catalog Number> (654)
S2321

>  <Synonyms> (654)
2,2'-Bichavicol

>  <Target> (654)
NF-¦ÊB

>  <Form> (654)
Free Base

>  <URL> (654)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

>  <CAS Number> (654)
528-43-8

>  <ALogP> (654)
4.88

>  <HBA_Count> (654)
0

>  <HBD_Count> (654)
2

>  <Num_RotatableBonds> (654)
5

>  <Name> (654)
Magnolol.cdx

$$$$
matrine.cdx
csChFnd80/08181710342D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  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
    2.4249    4.9000    0.0000 N   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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  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (655)
655

>  <Formula> (655)
C15H24N2O

>  <MolWeight> (655)
248.36386

>  <Item Name> (655)
Matrine ((+)-Matrine)

>  <Catalog Number> (655)
S2322

>  <Synonyms> (655)
(+)-Matrine

>  <Target> (655)
Opioid Receptor

>  <Form> (655)
Free Base

>  <URL> (655)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (655)
519-02-8

>  <ALogP> (655)
1.417

>  <HBA_Count> (655)
1

>  <HBD_Count> (655)
0

>  <Num_RotatableBonds> (655)
0

>  <Name> (655)
matrine.cdx

$$$$
Methyl-Hesperidin.cdx
csChFnd80/08181710342D

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.9771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    7.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    9.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    5.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    5.1795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    5.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    7.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    7.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    7.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    7.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695   10.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695   11.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902   10.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902   11.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
 10  8  1  1  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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  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
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 12 38  1  1  0  0  0
 19 39  1  0  0  0  0
 23 40  2  0  0  0  0
 31 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (656)
656

>  <Formula> (656)
C29H38O16

>  <MolWeight> (656)
642.60242

>  <Item Name> (656)
Methyl-Hesperidin

>  <Catalog Number> (656)
S2323

>  <Synonyms> (656)
N/A

>  <Target> (656)
Others

>  <Form> (656)
Free Base

>  <URL> (656)
http://www.selleckchem.com/products/Methyl-Hesperidin.html

>  <CAS Number> (656)
11013-97-1

>  <ALogP> (656)
-0.79

>  <HBA_Count> (656)
7

>  <HBD_Count> (656)
8

>  <Num_RotatableBonds> (656)
7

>  <Name> (656)
Methyl-Hesperidin.cdx

$$$$
Morin.cdx
csChFnd80/08181710342D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    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
  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
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  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
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (657)
657

>  <Formula> (657)
C15H12O8

>  <MolWeight> (657)
320.25098

>  <Item Name> (657)
Morin hydrate (Aurantica)

>  <Catalog Number> (657)
S2325

>  <Synonyms> (657)
N/A

>  <Target> (657)
Others

>  <Form> (657)
Hydrate

>  <URL> (657)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

>  <CAS Number> (657)
6202-27-3

>  <ALogP> (657)
1.423

>  <HBA_Count> (657)
2

>  <HBD_Count> (657)
5

>  <Num_RotatableBonds> (657)
1

>  <Name> (657)
Morin.cdx

$$$$
Myricetin.cdx
csChFnd80/08181710342D

 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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   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
    2.4207    4.1951    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  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
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (658)
658

>  <Formula> (658)
C15H10O8

>  <MolWeight> (658)
318.2351

>  <Item Name> (658)
Myricetin (Cannabiscetin)

>  <Catalog Number> (658)
S2326

>  <Synonyms> (658)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (658)
NULL

>  <Form> (658)
Free Base

>  <URL> (658)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

>  <CAS Number> (658)
529-44-2

>  <ALogP> (658)
1.388

>  <HBA_Count> (658)
2

>  <HBD_Count> (658)
6

>  <Num_RotatableBonds> (658)
1

>  <Name> (658)
Myricetin.cdx

$$$$
Myricitrin.cdx
csChFnd80/08181710342D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    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
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  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
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 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 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (659)
659

>  <Formula> (659)
C21H20O12

>  <MolWeight> (659)
464.3763

>  <Item Name> (659)
Myricitrin (Myricitrine)

>  <Catalog Number> (659)
S2327

>  <Synonyms> (659)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside

>  <Target> (659)
PKC

>  <Form> (659)
Free Base

>  <URL> (659)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

>  <CAS Number> (659)
17912-87-7

>  <ALogP> (659)
0.347

>  <HBA_Count> (659)
4

>  <HBD_Count> (659)
8

>  <Num_RotatableBonds> (659)
3

>  <Name> (659)
Myricitrin.cdx

$$$$
Nalidixic acid.cdx
csChFnd80/08181710342D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    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  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (660)
660

>  <Formula> (660)
C12H12N2O3

>  <MolWeight> (660)
232.23528

>  <Item Name> (660)
Nalidixic acid (NegGram)

>  <Catalog Number> (660)
S2328

>  <Synonyms> (660)
NegGram, Nevigramon, Nalidixin, Uronidix

>  <Target> (660)
Topoisomerase

>  <Form> (660)
Free Base

>  <URL> (660)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

>  <CAS Number> (660)
389-08-2

>  <ALogP> (660)
1.176

>  <HBA_Count> (660)
3

>  <HBD_Count> (660)
0

>  <Num_RotatableBonds> (660)
2

>  <Name> (660)
Nalidixic acid.cdx

$$$$
Naringin.cdx
csChFnd80/08181710342D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (661)
661

>  <Formula> (661)
C27H32O14

>  <MolWeight> (661)
580.53458

>  <Item Name> (661)
Naringin (Naringoside)

>  <Catalog Number> (661)
S2329

>  <Synonyms> (661)
Naringoside, Naringenine-7-rhamnosidoglucoside

>  <Target> (661)
P450 (e.g. CYP17)

>  <Form> (661)
Free Base

>  <URL> (661)
http://www.selleckchem.com/products/Naringin(Naringoside).html

>  <CAS Number> (661)
10236-47-2

>  <ALogP> (661)
-0.415

>  <HBA_Count> (661)
6

>  <HBD_Count> (661)
8

>  <Num_RotatableBonds> (661)
6

>  <Name> (661)
Naringin.cdx

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/08181710342D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   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
    2.4249    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    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
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 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 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (662)
662

>  <Formula> (662)
C28H36O15

>  <MolWeight> (662)
612.57644

>  <Item Name> (662)
Neohesperidin dihydrochalcone (Nhdc)

>  <Catalog Number> (662)
S2331

>  <Synonyms> (662)
Nhdc, Neohesperidin dc, Neohesperidin dhc

>  <Target> (662)
Others

>  <Form> (662)
Free Base

>  <URL> (662)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

>  <CAS Number> (662)
20702-77-6

>  <ALogP> (662)
-0.048

>  <HBA_Count> (662)
6

>  <HBD_Count> (662)
9

>  <Num_RotatableBonds> (662)
10

>  <Name> (662)
Neohesperidin dihydrochalcone.cdx

$$$$
Nobiletin.cdx
csChFnd80/08181710342D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    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
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (663)
663

>  <Formula> (663)
C21H22O8

>  <MolWeight> (663)
402.39458

>  <Item Name> (663)
Nobiletin (Hexamethoxyflavone)

>  <Catalog Number> (663)
S2333

>  <Synonyms> (663)
N/A

>  <Target> (663)
MMP

>  <Form> (663)
Free Base

>  <URL> (663)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

>  <CAS Number> (663)
478-01-3

>  <ALogP> (663)
3.038

>  <HBA_Count> (663)
8

>  <HBD_Count> (663)
0

>  <Num_RotatableBonds> (663)
7

>  <Name> (663)
Nobiletin.cdx

$$$$
Oleanolic Acid.cdx
csChFnd80/08181710342D

 36 40  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    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  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  2  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 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (664)
664

>  <Formula> (664)
C30H48O3

>  <MolWeight> (664)
456.70032

>  <Item Name> (664)
Oleanolic Acid (Caryophyllin)

>  <Catalog Number> (664)
S2334

>  <Synonyms> (664)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B

>  <Target> (664)
Antifection

>  <Form> (664)
Free Base

>  <URL> (664)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

>  <CAS Number> (664)
508-02-1

>  <ALogP> (664)
6.282

>  <HBA_Count> (664)
1

>  <HBD_Count> (664)
1

>  <Num_RotatableBonds> (664)
1

>  <Name> (664)
Oleanolic Acid.cdx

$$$$
OROTIC ACID.cdx
csChFnd80/08181710342D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    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  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  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (665)
665

>  <Formula> (665)
C5H4N2O4

>  <MolWeight> (665)
156.09626

>  <Item Name> (665)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (665)
S2336

>  <Synonyms> (665)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan

>  <Target> (665)
Others

>  <Form> (665)
Free Base

>  <URL> (665)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (665)
65-86-1

>  <ALogP> (665)
-1.152

>  <HBA_Count> (665)
3

>  <HBD_Count> (665)
2

>  <Num_RotatableBonds> (665)
1

>  <Name> (665)
OROTIC ACID.cdx

$$$$
Osthole.cdx
csChFnd80/08181710342D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   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
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    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
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 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
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (666)
666

>  <Formula> (666)
C15H16O3

>  <MolWeight> (666)
244.28574

>  <Item Name> (666)
Osthole (Osthol)

>  <Catalog Number> (666)
S2337

>  <Synonyms> (666)
Osthol, Ostole, Ostol

>  <Target> (666)
Others

>  <Form> (666)
Free Base

>  <URL> (666)
http://www.selleckchem.com/products/Osthole(Osthol).html

>  <CAS Number> (666)
484-12-8

>  <ALogP> (666)
3.74

>  <HBA_Count> (666)
3

>  <HBD_Count> (666)
0

>  <Num_RotatableBonds> (666)
3

>  <Name> (666)
Osthole.cdx

$$$$
Oxymatrine.cdx
csChFnd80/08181710342D

 23 26  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
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   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
    4.8497    5.6000    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    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (667)
667

>  <Formula> (667)
C15H24N2O2

>  <MolWeight> (667)
264.36326

>  <Item Name> (667)
Oxymatrine (Matrine N-oxide)

>  <Catalog Number> (667)
S2338

>  <Synonyms> (667)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide

>  <Target> (667)
Others

>  <Form> (667)
Free Base

>  <URL> (667)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

>  <CAS Number> (667)
16837-52-8

>  <ALogP> (667)
0.61

>  <HBA_Count> (667)
1

>  <HBD_Count> (667)
0

>  <Num_RotatableBonds> (667)
0

>  <Name> (667)
Oxymatrine.cdx

$$$$
Paeonol.cdx
csChFnd80/08181710342D

 12 12  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
    3.6289    0.0000    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   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
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (668)
668

>  <Formula> (668)
C9H10O3

>  <MolWeight> (668)
166.1739

>  <Item Name> (668)
Paeonol (Peonol)

>  <Catalog Number> (668)
S2339

>  <Synonyms> (668)
Peonol

>  <Target> (668)
MAO

>  <Form> (668)
Free Base

>  <URL> (668)
http://www.selleckchem.com/products/Paeonol(Peonol).html

>  <CAS Number> (668)
552-41-0

>  <ALogP> (668)
1.311

>  <HBA_Count> (668)
2

>  <HBD_Count> (668)
1

>  <Num_RotatableBonds> (668)
2

>  <Name> (668)
Paeonol.cdx

$$$$
Parthenolide.cdx
csChFnd80/08181710342D

 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
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    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (669)
669

>  <Formula> (669)
C15H20O3

>  <MolWeight> (669)
248.3175

>  <Item Name> (669)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (669)
S2341

>  <Synonyms> (669)
N/A

>  <Target> (669)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (669)
Free Base

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

>  <CAS Number> (669)
20554-84-1

>  <ALogP> (669)
2.923

>  <HBA_Count> (669)
3

>  <HBD_Count> (669)
0

>  <Num_RotatableBonds> (669)
0

>  <Name> (669)
Parthenolide.cdx

$$$$
Phloretin.cdx
csChFnd80/08181710342D

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

>  <Formula> (670)
C15H14O5

>  <MolWeight> (670)
274.26866

>  <Item Name> (670)
Phloretin 

>  <Catalog Number> (670)
S2342

>  <Synonyms> (670)
Dihydronaringenin, Phloretol

>  <Target> (670)
SGLT

>  <Form> (670)
Free Base

>  <URL> (670)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

>  <CAS Number> (670)
60-82-2

>  <ALogP> (670)
2.757

>  <HBA_Count> (670)
1

>  <HBD_Count> (670)
4

>  <Num_RotatableBonds> (670)
4

>  <Name> (670)
Phloretin.cdx

$$$$
Phlorizin.cdx
csChFnd80/08181710342D

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    6.0580    4.1951    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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 13  5  1  0  0  0  0
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 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (671)
671

>  <Formula> (671)
C21H24O10

>  <MolWeight> (671)
436.40926

>  <Item Name> (671)
Phlorizin (Phloridzin)

>  <Catalog Number> (671)
S2343

>  <Synonyms> (671)
Phlorhizin, Phlorizoside

>  <Target> (671)
SGLT

>  <Form> (671)
Free Base

>  <URL> (671)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

>  <CAS Number> (671)
60-81-1

>  <ALogP> (671)
0.827

>  <HBA_Count> (671)
3

>  <HBD_Count> (671)
7

>  <Num_RotatableBonds> (671)
7

>  <Name> (671)
Phlorizin.cdx

$$$$
Piperine.cdx
csChFnd80/08181710342D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (672)
672

>  <Formula> (672)
C17H19NO3

>  <MolWeight> (672)
285.33766

>  <Item Name> (672)
Piperine (1-Piperoylpiperidine)

>  <Catalog Number> (672)
S2344

>  <Synonyms> (672)
Piperin

>  <Target> (672)
P450 (e.g. CYP17)

>  <Form> (672)
Free Base

>  <URL> (672)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

>  <CAS Number> (672)
94-62-2

>  <ALogP> (672)
2.864

>  <HBA_Count> (672)
3

>  <HBD_Count> (672)
0

>  <Num_RotatableBonds> (672)
3

>  <Name> (672)
Piperine.cdx

$$$$
Puerarin.cdx
csChFnd80/08181710342D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (673)
673

>  <Formula> (673)
C21H20O10

>  <MolWeight> (673)
432.3775

>  <Item Name> (673)
Puerarin (Kakonein)

>  <Catalog Number> (673)
S2346

>  <Synonyms> (673)
NPI-31G

>  <Target> (673)
5-HT Receptor

>  <Form> (673)
Free Base

>  <URL> (673)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

>  <CAS Number> (673)
3681-99-0

>  <ALogP> (673)
0.21

>  <HBA_Count> (673)
4

>  <HBD_Count> (673)
6

>  <Num_RotatableBonds> (673)
4

>  <Name> (673)
Puerarin.cdx

$$$$
Quercetin dihydrate.cdx
csChFnd80/08181710342D

 24 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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   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
    2.4207    4.1951    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  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
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (674)
674

>  <Formula> (674)
C15H14O9

>  <MolWeight> (674)
338.26626

>  <Item Name> (674)
Quercetin dihydrate (Sophoretin)

>  <Catalog Number> (674)
S2347

>  <Synonyms> (674)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin

>  <Target> (674)
Others

>  <Form> (674)
Dihydrate

>  <URL> (674)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

>  <CAS Number> (674)
6151-25-3

>  <ALogP> (674)
1.216

>  <HBA_Count> (674)
2

>  <HBD_Count> (674)
5

>  <Num_RotatableBonds> (674)
1

>  <Name> (674)
Quercetin dihydrate.cdx

$$$$
Rutaecarpine.cdx
csChFnd80/08181710342D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   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  2  0  0  0  0
  5  6  1  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  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 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  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (675)
675

>  <Formula> (675)
C18H13N3O

>  <MolWeight> (675)
287.31532

>  <Item Name> (675)
Rutaecarpine (Rutecarpine)

>  <Catalog Number> (675)
S2349

>  <Synonyms> (675)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine

>  <Target> (675)
COX

>  <Form> (675)
Free Base

>  <URL> (675)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

>  <CAS Number> (675)
84-26-4

>  <ALogP> (675)
3.359

>  <HBA_Count> (675)
2

>  <HBD_Count> (675)
1

>  <Num_RotatableBonds> (675)
0

>  <Name> (675)
Rutaecarpine.cdx

$$$$
Rutin DAB10.cdx
csChFnd80/08181710342D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  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
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    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  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 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
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  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
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 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
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (676)
676

>  <Formula> (676)
C27H30O16

>  <MolWeight> (676)
610.5175

>  <Item Name> (676)
Rutin (Rutoside)

>  <Catalog Number> (676)
S2350

>  <Synonyms> (676)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin

>  <Target> (676)
NULL

>  <Form> (676)
Free Base

>  <URL> (676)
http://www.selleckchem.com/products/Rutin(Rutoside).html

>  <CAS Number> (676)
153-18-4

>  <ALogP> (676)
-1.158

>  <HBA_Count> (676)
6

>  <HBD_Count> (676)
10

>  <Num_RotatableBonds> (676)
6

>  <Name> (676)
Rutin DAB10.cdx

$$$$
Salicin.cdx
csChFnd80/08181710342D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (677)
677

>  <Formula> (677)
C13H18O7

>  <MolWeight> (677)
286.27782

>  <Item Name> (677)
Salicin (Salicoside, Salicine)

>  <Catalog Number> (677)
S2351

>  <Synonyms> (677)
Salicoside, Salicine

>  <Target> (677)
COX

>  <Form> (677)
Free Base

>  <URL> (677)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

>  <CAS Number> (677)
138-52-3

>  <ALogP> (677)
-0.947

>  <HBA_Count> (677)
2

>  <HBD_Count> (677)
5

>  <Num_RotatableBonds> (677)
4

>  <Name> (677)
Salicin.cdx

$$$$
Sclareol.cdx
csChFnd80/08181710342D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (678)
678

>  <Formula> (678)
C20H36O2

>  <MolWeight> (678)
308.49864

>  <Item Name> (678)
Sclareol

>  <Catalog Number> (678)
S2354

>  <Synonyms> (678)
N/A

>  <Target> (678)
Others

>  <Form> (678)
Free Base

>  <URL> (678)
http://www.selleckchem.com/products/Sclareol.html

>  <CAS Number> (678)
515-03-7

>  <ALogP> (678)
4.27

>  <HBA_Count> (678)
0

>  <HBD_Count> (678)
0

>  <Num_RotatableBonds> (678)
4

>  <Name> (678)
Sclareol.cdx

$$$$
Sodium Danshensu.cdx
csChFnd80/08181710342D

 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
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    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (679)
679

>  <Formula> (679)
C9H9NaO5

>  <MolWeight> (679)
220.15453

>  <Item Name> (679)
Sodium Danshensu

>  <Catalog Number> (679)
S2401

>  <Synonyms> (679)
N/A

>  <Target> (679)
P450

>  <Form> (679)
Sodium Salt

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

>  <CAS Number> (679)
67920-52-9

>  <ALogP> (679)
-0.795

>  <HBA_Count> (679)
0

>  <HBD_Count> (679)
3

>  <Num_RotatableBonds> (679)
3

>  <Name> (679)
Sodium Danshensu.cdx

$$$$
Isoliquiritigenin.cdx
csChFnd80/08181710342D

 19 20  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
    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 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  8  1  0  0  0  0
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 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (680)
680

>  <Formula> (680)
C15H12O4

>  <MolWeight> (680)
256.25338

>  <Item Name> (680)
Isoliquiritigenin

>  <Catalog Number> (680)
S2404

>  <Synonyms> (680)
N/A

>  <Target> (680)
Others

>  <Form> (680)
Free Base

>  <URL> (680)
http://www.selleckchem.com/products/Isoliquiritigenin.html

>  <CAS Number> (680)
961-29-5

>  <ALogP> (680)
2.975

>  <HBA_Count> (680)
1

>  <HBD_Count> (680)
3

>  <Num_RotatableBonds> (680)
3

>  <Name> (680)
Isoliquiritigenin.cdx

$$$$
Chrysophanic acid.cdx
csChFnd80/08181710342D

 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
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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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 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> (681)
681

>  <Formula> (681)
C15H10O4

>  <MolWeight> (681)
254.2375

>  <Item Name> (681)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (681)
S2406

>  <Synonyms> (681)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (681)
EGFR, mTOR

>  <Form> (681)
Free Base

>  <URL> (681)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (681)
481-74-3

>  <ALogP> (681)
2.81

>  <HBA_Count> (681)
2

>  <HBD_Count> (681)
2

>  <Num_RotatableBonds> (681)
0

>  <Name> (681)
Chrysophanic acid.cdx

$$$$
Curcumol.cdx
csChFnd80/08181710342D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0445    3.9741    0.0000 H   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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  6  7  1  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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 10 12  1  1  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (682)
682

>  <Formula> (682)
C15H24O2

>  <MolWeight> (682)
236.34986

>  <Item Name> (682)
Curcumol

>  <Catalog Number> (682)
S2407

>  <Synonyms> (682)
N/A

>  <Target> (682)
JAK

>  <Form> (682)
Free Base

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

>  <CAS Number> (682)
4871-97-0

>  <ALogP> (682)
2.786

>  <HBA_Count> (682)
1

>  <HBD_Count> (682)
0

>  <Num_RotatableBonds> (682)
1

>  <Name> (682)
Curcumol.cdx

$$$$
Amantadine HCl.cdx
csChFnd80/08181710342D

 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
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    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
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (683)
683

>  <Formula> (683)
C10H18ClN

>  <MolWeight> (683)
187.70962

>  <Item Name> (683)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (683)
S2451

>  <Synonyms> (683)
Symmetrel

>  <Target> (683)
Dopamine Receptor

>  <Form> (683)
Hydrochloride

>  <URL> (683)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (683)
665-66-7

>  <ALogP> (683)
1.877

>  <HBA_Count> (683)
0

>  <HBD_Count> (683)
1

>  <Num_RotatableBonds> (683)
0

>  <Name> (683)
Amantadine HCl.cdx

$$$$
Amfebutamone HCl.cdx
csChFnd80/08181710342D

 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
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (684)
684

>  <Formula> (684)
C13H19Cl2NO

>  <MolWeight> (684)
276.20206

>  <Item Name> (684)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (684)
S2452

>  <Synonyms> (684)
Wellbutrin, Zyban, Budeprion

>  <Target> (684)
Dopamine Receptor

>  <Form> (684)
Hydrochloride

>  <URL> (684)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (684)
31677-93-7

>  <ALogP> (684)
3.501

>  <HBA_Count> (684)
1

>  <HBD_Count> (684)
1

>  <Num_RotatableBonds> (684)
4

>  <Name> (684)
Amfebutamone HCl.cdx

$$$$
Benserazide hydrochloride.cdx
csChFnd80/08181710342D

 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
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    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
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    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    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
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (685)
685

>  <Formula> (685)
C10H16ClN3O5

>  <MolWeight> (685)
293.70414

>  <Item Name> (685)
Benserazide HCl

>  <Catalog Number> (685)
S2453

>  <Synonyms> (685)
Serazide

>  <Target> (685)
Dopamine Receptor

>  <Form> (685)
Hydrochloride

>  <URL> (685)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (685)
14919-77-8

>  <ALogP> (685)
-1.245

>  <HBA_Count> (685)
1

>  <HBD_Count> (685)
7

>  <Num_RotatableBonds> (685)
5

>  <Name> (685)
Benserazide hydrochloride.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/08181710342D

 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
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    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
  6  7  1  0  0  0  0
  4  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
 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 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
M  END
>  <Mol_ID> (686)
686

>  <Formula> (686)
C18H29ClN2O

>  <MolWeight> (686)
324.88866

>  <Item Name> (686)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (686)
S2454

>  <Synonyms> (686)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (686)
Sodium Channel

>  <Form> (686)
Hydrochloride

>  <URL> (686)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (686)
18010-40-7

>  <ALogP> (686)
4.692

>  <HBA_Count> (686)
1

>  <HBD_Count> (686)
1

>  <Num_RotatableBonds> (686)
5

>  <Name> (686)
Bupivacaine hydrochloride.cdx

$$$$
Astragaloside A.cdx
csChFnd80/08181710342D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
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  3  9  1  6  0  0  0
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 11  8  1  1  0  0  0
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 20 14  1  0  0  0  0
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 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
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 27 44  1  0  0  0  0
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 49 44  1  0  0  0  0
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 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (687)
687

>  <Formula> (687)
C41H68O14

>  <MolWeight> (687)
784.97022

>  <Item Name> (687)
Astragaloside A

>  <Catalog Number> (687)
S2415

>  <Synonyms> (687)
Cyclosiversioside F

>  <Target> (687)
Calcium Channel

>  <Form> (687)
Free Base

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

>  <CAS Number> (687)
83207-58-3

>  <ALogP> (687)
-0.348

>  <HBA_Count> (687)
5

>  <HBD_Count> (687)
8

>  <Num_RotatableBonds> (687)
7

>  <Name> (687)
Astragaloside A.cdx

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/08181710342D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (688)
688

>  <Formula> (688)
C7H17ClN2O2

>  <MolWeight> (688)
196.67508

>  <Item Name> (688)
Bethanechol chloride

>  <Catalog Number> (688)
S2455

>  <Synonyms> (688)
N/A

>  <Target> (688)
AChR

>  <Form> (688)
quaternary-N Chloride salt

>  <URL> (688)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

>  <CAS Number> (688)
590-63-6

>  <ALogP> (688)
-3.702

>  <HBA_Count> (688)
2

>  <HBD_Count> (688)
1

>  <Num_RotatableBonds> (688)
4

>  <Name> (688)
Carbamyl-beta-methylcholine chloride.cdx

$$$$
Chlorpromazine HCl.cdx
csChFnd80/08181710342D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (689)
689

>  <Formula> (689)
C17H20Cl2N2S

>  <MolWeight> (689)
355.3251

>  <Item Name> (689)
Chlorpromazine HCl

>  <Catalog Number> (689)
S2456

>  <Synonyms> (689)
Promacid

>  <Target> (689)
Dopamine Receptor, Potassium Channel

>  <Form> (689)
Hydrochloride

>  <URL> (689)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (689)
69-09-0

>  <ALogP> (689)
5.121

>  <HBA_Count> (689)
0

>  <HBD_Count> (689)
0

>  <Num_RotatableBonds> (689)
4

>  <Name> (689)
Chlorpromazine HCl.cdx

$$$$
Clindamycin HCl.cdx
csChFnd80/08181710342D

 28 28  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (690)
690

>  <Formula> (690)
C18H34Cl2N2O5S

>  <MolWeight> (690)
461.44396

>  <Item Name> (690)
Clindamycin hydrochloride (Dalacin)

>  <Catalog Number> (690)
S2457

>  <Synonyms> (690)
Dalacin, Duac, BenzaClin,Clindoxyl, Acanya

>  <Target> (690)
Antifection

>  <Form> (690)
Hydrochloride

>  <URL> (690)
http://www.selleckchem.com/products/Clindamycin-hydrochloride(Dalacin).html

>  <CAS Number> (690)
21462-39-5

>  <ALogP> (690)
1.659

>  <HBA_Count> (690)
2

>  <HBD_Count> (690)
4

>  <Num_RotatableBonds> (690)
7

>  <Name> (690)
Clindamycin HCl.cdx

$$$$
Clonidine HCl.cdx
csChFnd80/08181710342D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (691)
691

>  <Formula> (691)
C9H10Cl3N3

>  <MolWeight> (691)
266.5548

>  <Item Name> (691)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (691)
S2458

>  <Synonyms> (691)
Catapres

>  <Target> (691)
Adrenergic Receptor

>  <Form> (691)
Hydrochloride

>  <URL> (691)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (691)
4205-91-8

>  <ALogP> (691)
2.736

>  <HBA_Count> (691)
1

>  <HBD_Count> (691)
2

>  <Num_RotatableBonds> (691)
2

>  <Name> (691)
Clonidine HCl.cdx

$$$$
Clozapine.cdx
csChFnd80/08181710342D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (692)
692

>  <Formula> (692)
C18H19ClN4

>  <MolWeight> (692)
326.82326

>  <Item Name> (692)
Clozapine (Clozaril)

>  <Catalog Number> (692)
S2459

>  <Synonyms> (692)
Leponex, Fazaclo

>  <Target> (692)
5-HT Receptor

>  <Form> (692)
Free Base

>  <URL> (692)
http://www.selleckchem.com/products/Clozapine(Clozaril).html

>  <CAS Number> (692)
5786-21-0

>  <ALogP> (692)
3.422

>  <HBA_Count> (692)
1

>  <HBD_Count> (692)
1

>  <Num_RotatableBonds> (692)
1

>  <Name> (692)
Clozapine.cdx

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/08181710342D

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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
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  9 20  1  1  0  0  0
 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> (693)
693

>  <Formula> (693)
C19H28O2

>  <MolWeight> (693)
288.42442

>  <Item Name> (693)
Dehydroepiandrosterone (DHEA)

>  <Catalog Number> (693)
S2604

>  <Synonyms> (693)
DHEA

>  <Target> (693)
Androgen Receptor

>  <Form> (693)
Free Base

>  <URL> (693)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

>  <CAS Number> (693)
53-43-0

>  <ALogP> (693)
3.338

>  <HBA_Count> (693)
1

>  <HBD_Count> (693)
1

>  <Num_RotatableBonds> (693)
0

>  <Name> (693)
Dehydroepiandrosterone.cdx

$$$$
Domperidone.cdx
csChFnd80/08181710342D

 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
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    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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  1  5  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 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  9  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  4  1  0  0  0  0
 16 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 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 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 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (694)
694

>  <Formula> (694)
C22H24ClN5O2

>  <MolWeight> (694)
425.91126

>  <Item Name> (694)
Domperidone (Motilium)

>  <Catalog Number> (694)
S2461

>  <Synonyms> (694)
Motilium, Motillium, Motinorm, Costi

>  <Target> (694)
Dopamine Receptor

>  <Form> (694)
Free Base

>  <URL> (694)
http://www.selleckchem.com/products/Domperidone(Motilium).html

>  <CAS Number> (694)
57808-66-9

>  <ALogP> (694)
2.453

>  <HBA_Count> (694)
2

>  <HBD_Count> (694)
2

>  <Num_RotatableBonds> (694)
5

>  <Name> (694)
Domperidone.cdx

$$$$
Estriol.cdx
csChFnd80/08181710342D

 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
    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 C   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
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    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  2  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   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
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (695)
695

>  <Formula> (695)
C18H24O3

>  <MolWeight> (695)
288.38136

>  <Item Name> (695)
Estriol

>  <Catalog Number> (695)
S2466

>  <Synonyms> (695)
Oestriol

>  <Target> (695)
Estrogen/progestogen Receptor

>  <Form> (695)
Free Base

>  <URL> (695)
http://www.selleckchem.com/products/Estriol(Oestriol).html

>  <CAS Number> (695)
50-27-1

>  <ALogP> (695)
2.871

>  <HBA_Count> (695)
0

>  <HBD_Count> (695)
3

>  <Num_RotatableBonds> (695)
0

>  <Name> (695)
Estriol.cdx

$$$$
Famciclovir.cdx
csChFnd80/08181710342D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 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  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (696)
696

>  <Formula> (696)
C14H19N5O4

>  <MolWeight> (696)
321.33176

>  <Item Name> (696)
Famciclovir (Famvir)

>  <Catalog Number> (696)
S2467

>  <Synonyms> (696)
Famvir

>  <Target> (696)
Antifection

>  <Form> (696)
Free Base

>  <URL> (696)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

>  <CAS Number> (696)
104227-87-4

>  <ALogP> (696)
-0.294

>  <HBA_Count> (696)
7

>  <HBD_Count> (696)
1

>  <Num_RotatableBonds> (696)
9

>  <Name> (696)
Famciclovir.cdx

$$$$
Fenbendazole.cdx
csChFnd80/08181710342D

 21 23  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    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    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 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  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
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (697)
697

>  <Formula> (697)
C15H13N3O2S

>  <MolWeight> (697)
299.34762

>  <Item Name> (697)
Fenbendazole (Panacur)

>  <Catalog Number> (697)
S2468

>  <Synonyms> (697)
Panacur, Safe-Guard

>  <Target> (697)
Antifection

>  <Form> (697)
Free Base

>  <URL> (697)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

>  <CAS Number> (697)
43210-67-9

>  <ALogP> (697)
3.769

>  <HBA_Count> (697)
3

>  <HBD_Count> (697)
2

>  <Num_RotatableBonds> (697)
4

>  <Name> (697)
Fenbendazole.cdx

$$$$
Gallamine triethiodide.cdx
csChFnd80/08181710342D

 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
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  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
  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
  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
  1 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
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 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (698)
698

>  <Formula> (698)
C30H60I3N3O3

>  <MolWeight> (698)
891.52911

>  <Item Name> (698)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (698)
S2471

>  <Synonyms> (698)
Flaxedil

>  <Target> (698)
AChR

>  <Form> (698)
tri-quaternary-N iodide salt

>  <URL> (698)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (698)
65-29-2

>  <ALogP> (698)
-8.065

>  <HBA_Count> (698)
3

>  <HBD_Count> (698)
0

>  <Num_RotatableBonds> (698)
21

>  <Name> (698)
Gallamine triethiodide.cdx

$$$$
Hexestrol.cdx
csChFnd80/08181710342D

 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
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (699)
699

>  <Formula> (699)
C18H22O2

>  <MolWeight> (699)
270.36608

>  <Item Name> (699)
Hexestrol (Bibenzyl)

>  <Catalog Number> (699)
S2473

>  <Synonyms> (699)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex

>  <Target> (699)
Estrogen/progestogen Receptor

>  <Form> (699)
Free Base

>  <URL> (699)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

>  <CAS Number> (699)
84-16-2

>  <ALogP> (699)
5.192

>  <HBA_Count> (699)
0

>  <HBD_Count> (699)
2

>  <Num_RotatableBonds> (699)
5

>  <Name> (699)
Hexestrol.cdx

$$$$
Imatinib.cdx
csChFnd80/08181710342D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.7976    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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 14  7  1  0  0  0  0
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 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
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 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (700)
700

>  <Formula> (700)
C29H31N7O

>  <MolWeight> (700)
493.60274

>  <Item Name> (700)
Imatinib (STI571)

>  <Catalog Number> (700)
S2475

>  <Synonyms> (700)
STI571, Glivec

>  <Form> (700)
Free Base

>  <URL> (700)
http://www.selleckchem.com/products/Imatinib(STI571).html

>  <CAS Number> (700)
152459-95-5

>  <ALogP> (700)
4.22

>  <HBA_Count> (700)
4

>  <HBD_Count> (700)
2

>  <Num_RotatableBonds> (700)
7

>  <Name> (700)
Imatinib.cdx

$$$$
Lincomycin  HCl.cdx
csChFnd80/08181710342D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (701)
701

>  <Formula> (701)
C18H35ClN2O6S

>  <MolWeight> (701)
442.9983

>  <Item Name> (701)
Lincomycin hydrochloride (Lincocin)

>  <Catalog Number> (701)
S2479

>  <Synonyms> (701)
Lincocin

>  <Target> (701)
Antifection

>  <Form> (701)
Hydrochloride

>  <URL> (701)
http://www.selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

>  <CAS Number> (701)
859-18-7

>  <ALogP> (701)
0.454

>  <HBA_Count> (701)
2

>  <HBD_Count> (701)
5

>  <Num_RotatableBonds> (701)
7

>  <Name> (701)
Lincomycin  HCl.cdx

$$$$
Loperamide HCl.cdx
csChFnd80/08181710342D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (702)
702

>  <Formula> (702)
C29H34Cl2N2O2

>  <MolWeight> (702)
513.49846

>  <Item Name> (702)
Loperamide hydrochloride

>  <Catalog Number> (702)
S2480

>  <Synonyms> (702)
N/A

>  <Target> (702)
Opioid Receptor

>  <Form> (702)
Hydrochloride

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

>  <CAS Number> (702)
34552-83-5

>  <ALogP> (702)
5.017

>  <HBA_Count> (702)
1

>  <HBD_Count> (702)
0

>  <Num_RotatableBonds> (702)
7

>  <Name> (702)
Loperamide HCl.cdx

$$$$
Manidipine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (703)
703

>  <Formula> (703)
C35H38N4O6

>  <MolWeight> (703)
610.69942

>  <Item Name> (703)
Manidipine (Manyper)

>  <Catalog Number> (703)
S2481

>  <Synonyms> (703)
Artedil, Iperten

>  <Target> (703)
Calcium Channel

>  <Form> (703)
Free Base

>  <URL> (703)
http://www.selleckchem.com/products/Manidipine(Manyper).html

>  <CAS Number> (703)
89226-50-6

>  <ALogP> (703)
5.058

>  <HBA_Count> (703)
4

>  <HBD_Count> (703)
1

>  <Num_RotatableBonds> (703)
12

>  <Name> (703)
Manidipine.cdx

$$$$
LY 411575.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (704)
704

>  <Formula> (704)
C26H23F2N3O4

>  <MolWeight> (704)
479.4753264

>  <Item Name> (704)
LY411575

>  <Catalog Number> (704)
S2714

>  <Synonyms> (704)
N/A

>  <Target> (704)
Gamma-secretase

>  <Form> (704)
Free Base

>  <URL> (704)
http://www.selleckchem.com/products/ly-411575.html

>  <CAS Number> (704)
209984-57-6

>  <ALogP> (704)
2.625

>  <HBA_Count> (704)
3

>  <HBD_Count> (704)
3

>  <Num_RotatableBonds> (704)
5

>  <Name> (704)
LY 411575.cdx

$$$$
PCI-32765.cdx
csChFnd80/08181710342D

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WAY362450.cdx

$$$$
AMG900.cdx
csChFnd80/08181710342D

 37 42  0  0  0  0  0  0  0  0999 V2000
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 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (709)
709

>  <Formula> (709)
C28H21N7OS

>  <MolWeight> (709)
503.57764

>  <Item Name> (709)
AMG 900

>  <Catalog Number> (709)
S2719

>  <Synonyms> (709)
N/A

>  <Target> (709)
Aurora Kinase

>  <Form> (709)
Free Base

>  <URL> (709)
http://www.selleckchem.com/products/amg-900.html

>  <CAS Number> (709)
945595-80-2

>  <ALogP> (709)
6.487

>  <HBA_Count> (709)
6

>  <HBD_Count> (709)
2

>  <Num_RotatableBonds> (709)
6

>  <Name> (709)
AMG900.cdx

$$$$
Manidipine HCl.cdx
csChFnd80/08181710342D

 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> (710)
710

>  <Formula> (710)
C35H40Cl2N4O6

>  <MolWeight> (710)
683.6213

>  <Item Name> (710)
Manidipine dihydrochloride (CV-4093)

>  <Catalog Number> (710)
S2482

>  <Synonyms> (710)
N/A

>  <Target> (710)
Calcium Channel

>  <Form> (710)
Dihydrochloride

>  <URL> (710)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

>  <CAS Number> (710)
89226-75-5

>  <ALogP> (710)
5.822

>  <HBA_Count> (710)
4

>  <HBD_Count> (710)
1

>  <Num_RotatableBonds> (710)
12

>  <Name> (710)
Manidipine HCl.cdx

$$$$
Milrinone.cdx
csChFnd80/08181710342D

 16 17  0  0  0  0  0  0  0  0999 V2000
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 15 16  3  0  0  0  0
M  END
>  <Mol_ID> (711)
711

>  <Formula> (711)
C12H9N3O

>  <MolWeight> (711)
211.21936

>  <Item Name> (711)
Milrinone (Primacor)

>  <Catalog Number> (711)
S2484

>  <Synonyms> (711)
Primacor

>  <Target> (711)
ATPase

>  <Form> (711)
Free Base

>  <URL> (711)
http://www.selleckchem.com/products/Milrinone(Primacor).html

>  <CAS Number> (711)
78415-72-2

>  <ALogP> (711)
0.356

>  <HBA_Count> (711)
2

>  <HBD_Count> (711)
1

>  <Num_RotatableBonds> (711)
1

>  <Name> (711)
Milrinone.cdx

$$$$

csChFnd80/08181710342D

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  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
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 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 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (712)
712

>  <Formula> (712)
C22H30Cl2N4O6

>  <MolWeight> (712)
517.4028

>  <Item Name> (712)
Mitoxantrone 2HCl

>  <Catalog Number> (712)
S2485

>  <Synonyms> (712)
Novantrone

>  <Target> (712)
Topoisomerase

>  <Form> (712)
Dihydrochloride

>  <URL> (712)
http://www.selleckchem.com/products/Mitoxantrone.html

>  <CAS Number> (712)
70476-82-3

>  <ALogP> (712)
0.832

>  <HBA_Count> (712)
2

>  <HBD_Count> (712)
8

>  <Num_RotatableBonds> (712)
12

$$$$
Moroxydine HCl.cdx
csChFnd80/08181710342D

 13 12  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 O   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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    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
  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
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (713)
713

>  <Formula> (713)
C6H14ClN5O

>  <MolWeight> (713)
207.66126

>  <Item Name> (713)
Moroxydine HCl

>  <Catalog Number> (713)
S2486

>  <Synonyms> (713)
N/A

>  <Target> (713)
Antifection

>  <Form> (713)
Hydrochloride

>  <URL> (713)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

>  <CAS Number> (713)
3160-91-6

>  <ALogP> (713)
-0.672

>  <HBA_Count> (713)
1

>  <HBD_Count> (713)
2

>  <Num_RotatableBonds> (713)
3

>  <Name> (713)
Moroxydine HCl.cdx

$$$$
Mycophenolic acid.cdx
csChFnd80/08181710342D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (714)
714

>  <Formula> (714)
C17H20O6

>  <MolWeight> (714)
320.3371

>  <Item Name> (714)
Mycophenolic acid

>  <Catalog Number> (714)
S2487

>  <Synonyms> (714)
Mycophenolate

>  <Target> (714)
Dehydrogenase

>  <Form> (714)
Free Base

>  <URL> (714)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (714)
24280-93-1

>  <ALogP> (714)
3.157

>  <HBA_Count> (714)
4

>  <HBD_Count> (714)
1

>  <Num_RotatableBonds> (714)
6

>  <Name> (714)
Mycophenolic acid.cdx

$$$$
nateglinide.cdx
csChFnd80/08181710342D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  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> (715)
715

>  <Formula> (715)
C19H27NO3

>  <MolWeight> (715)
317.42258

>  <Item Name> (715)
Nateglinide (Starlix)

>  <Catalog Number> (715)
S2489

>  <Synonyms> (715)
Starlix

>  <Target> (715)
Potassium Channel

>  <Form> (715)
Free Base

>  <URL> (715)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

>  <CAS Number> (715)
105816-04-4

>  <ALogP> (715)
3.981

>  <HBA_Count> (715)
2

>  <HBD_Count> (715)
1

>  <Num_RotatableBonds> (715)
6

>  <Name> (715)
nateglinide.cdx

$$$$
Itraconazole.cdx
csChFnd80/08181710342D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    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
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (716)
716

>  <Formula> (716)
C35H38Cl2N8O4

>  <MolWeight> (716)
705.63342

>  <Item Name> (716)
Itraconazole (Sporanox)

>  <Catalog Number> (716)
S2476

>  <Synonyms> (716)
Sporanox

>  <Target> (716)
P450 (e.g. CYP17)

>  <Form> (716)
Free Base

>  <URL> (716)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

>  <CAS Number> (716)
84625-61-6

>  <ALogP> (716)
6.434

>  <HBA_Count> (716)
7

>  <HBD_Count> (716)
0

>  <Num_RotatableBonds> (716)
11

>  <Name> (716)
Itraconazole.cdx

$$$$
Nitrendipine.cdx
csChFnd80/08181710342D

 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> (717)
717

>  <Formula> (717)
C18H20N2O6

>  <MolWeight> (717)
360.3612

>  <Item Name> (717)
Nitrendipine

>  <Catalog Number> (717)
S2491

>  <Synonyms> (717)
N/A

>  <Target> (717)
Calcium Channel

>  <Form> (717)
Free Base

>  <URL> (717)
http://www.selleckchem.com/products/Nitrendipine.html

>  <CAS Number> (717)
39562-70-4

>  <ALogP> (717)
2.115

>  <HBA_Count> (717)
4

>  <HBD_Count> (717)
1

>  <Num_RotatableBonds> (717)
7

>  <Name> (717)
Nitrendipine.cdx

$$$$
Novobiocin sodium.cdx
csChFnd80/08181710342D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  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  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  9  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  2  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  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (718)
718

>  <Formula> (718)
C31H35N2NaO11

>  <MolWeight> (718)
634.60617

>  <Item Name> (718)
Novobiocin sodium (Albamycin)

>  <Catalog Number> (718)
S2492

>  <Synonyms> (718)
Albamycin, Cathomycin

>  <Target> (718)
Topoisomerase

>  <Form> (718)
Sodium Salt

>  <URL> (718)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

>  <CAS Number> (718)
1476-53-5

>  <ALogP> (718)
2.747

>  <HBA_Count> (718)
8

>  <HBD_Count> (718)
4

>  <Num_RotatableBonds> (718)
9

>  <Name> (718)
Novobiocin sodium.cdx

$$$$
Olanzapine.cdx
csChFnd80/08181710342D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    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
  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  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 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
M  END
>  <Mol_ID> (719)
719

>  <Formula> (719)
C17H20N4S

>  <MolWeight> (719)
312.4325

>  <Item Name> (719)
Olanzapine (Zyprexa)

>  <Catalog Number> (719)
S2493

>  <Synonyms> (719)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (719)
5-HT Receptor, Dopamine Receptor

>  <Form> (719)
Free Base

>  <URL> (719)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

>  <CAS Number> (719)
132539-06-1

>  <ALogP> (719)
2.69

>  <HBA_Count> (719)
1

>  <HBD_Count> (719)
1

>  <Num_RotatableBonds> (719)
1

>  <Name> (719)
Olanzapine.cdx

$$$$
Olopatadine HCl.cdx
csChFnd80/08181710342D

 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> (720)
720

>  <Formula> (720)
C21H24ClNO3

>  <MolWeight> (720)
373.87316

>  <Item Name> (720)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (720)
S2494

>  <Synonyms> (720)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (720)
Histamine Receptor

>  <Form> (720)
Hydrochloride

>  <URL> (720)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (720)
140462-76-6

>  <ALogP> (720)
0.92

>  <HBA_Count> (720)
2

>  <HBD_Count> (720)
0

>  <Num_RotatableBonds> (720)
5

>  <Name> (720)
Olopatadine HCl.cdx

$$$$
Oxymetazoline HCl.cdx
csChFnd80/08181710342D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (721)
721

>  <Formula> (721)
C16H25ClN2O

>  <MolWeight> (721)
296.8355

>  <Item Name> (721)
Oxymetazoline hydrochloride

>  <Catalog Number> (721)
S2495

>  <Synonyms> (721)
N/A

>  <Target> (721)
Adrenergic Receptor

>  <Form> (721)
Hydrochloride

>  <URL> (721)
http://www.selleckchem.com/products/Oxymetazoline-hydrochloride.html

>  <CAS Number> (721)
2315-02-8

>  <ALogP> (721)
3.664

>  <HBA_Count> (721)
1

>  <HBD_Count> (721)
2

>  <Num_RotatableBonds> (721)
3

>  <Name> (721)
Oxymetazoline HCl.cdx

$$$$
Ozagrel.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (722)
722

>  <Formula> (722)
C13H12N2O2

>  <MolWeight> (722)
228.24658

>  <Item Name> (722)
Ozagrel

>  <Catalog Number> (722)
S2496

>  <Synonyms> (722)
OKY 046

>  <Target> (722)
Factor Xa

>  <Form> (722)
Free Base

>  <URL> (722)
http://www.selleckchem.com/products/Ozagrel.html

>  <CAS Number> (722)
82571-53-7

>  <ALogP> (722)
1.604

>  <HBA_Count> (722)
2

>  <HBD_Count> (722)
0

>  <Num_RotatableBonds> (722)
4

>  <Name> (722)
Ozagrel.cdx

$$$$
Pancuronium bromide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (723)
723

>  <Formula> (723)
C35H60Br2N2O4

>  <MolWeight> (723)
732.6699

>  <Item Name> (723)
Pancuronium dibromide

>  <Catalog Number> (723)
S2497

>  <Synonyms> (723)
N/A

>  <Target> (723)
AChR

>  <Form> (723)
di-quaternary-N bromide salt

>  <URL> (723)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

>  <CAS Number> (723)
15500-66-0

>  <ALogP> (723)
-2.043

>  <HBA_Count> (723)
4

>  <HBD_Count> (723)
0

>  <Num_RotatableBonds> (723)
6

>  <Name> (723)
Pancuronium bromide.cdx

$$$$
GSK2126458.cdx
csChFnd80/08181710342D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (724)
724

>  <Formula> (724)
C25H17F2N5O3S

>  <MolWeight> (724)
505.4959864

>  <Item Name> (724)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (724)
S2658

>  <Synonyms> (724)
N/A

>  <Target> (724)
PI3K, mTOR

>  <Form> (724)
Free Base

>  <URL> (724)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (724)
1086062-66-9

>  <ALogP> (724)
3.705

>  <HBA_Count> (724)
7

>  <HBD_Count> (724)
1

>  <Num_RotatableBonds> (724)
6

>  <Name> (724)
GSK2126458.cdx

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/08181710342D

 29 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (725)
725

>  <Formula> (725)
C20H29ClN2O4

>  <MolWeight> (725)
396.90826

>  <Item Name> (725)
Quinine hydrochloride dihydrate

>  <Catalog Number> (725)
S2502

>  <Synonyms> (725)
N/A

>  <Target> (725)
Potassium Channel

>  <Form> (725)
Hydrochloride dihydrate

>  <URL> (725)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

>  <CAS Number> (725)
6119-47-7

>  <ALogP> (725)
2.701

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1

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>  <Name> (725)
Quinine hydrochloride dihydrate.cdx

$$$$
Racecadotril.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (726)
726

>  <Formula> (726)
C21H23NO4S

>  <MolWeight> (726)
385.47662

>  <Item Name> (726)
Racecadotril (Acetorphan)

>  <Catalog Number> (726)
S2503

>  <Synonyms> (726)
Acetorphan

>  <Target> (726)
Opioid Receptor

>  <Form> (726)
Free Base

>  <URL> (726)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

>  <CAS Number> (726)
81110-73-8

>  <ALogP> (726)
3.128

>  <HBA_Count> (726)
4

>  <HBD_Count> (726)
1

>  <Num_RotatableBonds> (726)
11

>  <Name> (726)
Racecadotril.cdx

$$$$
Ribavirin.cdx
csChFnd80/08181710342D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (727)
727

>  <Formula> (727)
C8H12N4O5

>  <MolWeight> (727)
244.20468

>  <Item Name> (727)
Ribavirin (Copegus)

>  <Catalog Number> (727)
S2504

>  <Synonyms> (727)
Rebetol, Ribasphere, Vilona, Virazole

>  <Target> (727)
Antifection

>  <Form> (727)
Free Base

>  <URL> (727)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

>  <CAS Number> (727)
36791-04-5

>  <ALogP> (727)
-2.745

>  <HBA_Count> (727)
4

>  <HBD_Count> (727)
4

>  <Num_RotatableBonds> (727)
3

>  <Name> (727)
Ribavirin.cdx

$$$$
Rosiglitazone maleate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (728)
728

>  <Formula> (728)
C22H23N3O7S

>  <MolWeight> (728)
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>  <Item Name> (728)
Rosiglitazone maleate

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S2505

>  <Synonyms> (728)
N/A

>  <Target> (728)
PPAR

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Maleate

>  <URL> (728)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

>  <CAS Number> (728)
155141-29-0

>  <ALogP> (728)
3.307

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>  <Name> (728)
Rosiglitazone maleate.cdx

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/08181710342D

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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
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
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 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> (729)
729

>  <Formula> (729)
C17H22BrNO4

>  <MolWeight> (729)
384.26488

>  <Item Name> (729)
Scopolamine hydrobromide

>  <Catalog Number> (729)
S2508

>  <Synonyms> (729)
N/A

>  <Target> (729)
AChR

>  <Form> (729)
Hydrobromide

>  <URL> (729)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (729)
114-49-8

>  <ALogP> (729)
1.314

>  <HBA_Count> (729)
3

>  <HBD_Count> (729)
1

>  <Num_RotatableBonds> (729)
5

>  <Name> (729)
Scopolamine hydrobromide.cdx

$$$$
Sotalol HCl.cdx
csChFnd80/08181710342D

 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
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    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (730)
730

>  <Formula> (730)
C12H21ClN2O3S

>  <MolWeight> (730)
308.82474

>  <Item Name> (730)
Sotalol HCl

>  <Catalog Number> (730)
S2509

>  <Synonyms> (730)
Sotalex

>  <Target> (730)
Adrenergic Receptor

>  <Form> (730)
Hydrochloride

>  <URL> (730)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (730)
959-24-0

>  <ALogP> (730)
0.876

>  <HBA_Count> (730)
2

>  <HBD_Count> (730)
3

>  <Num_RotatableBonds> (730)
6

>  <Name> (730)
Sotalol HCl.cdx

$$$$
Spectinomycin  HCl.cdx
csChFnd80/08181710342D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7497    4.2313    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  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  9  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (731)
731

>  <Formula> (731)
C14H26Cl2N2O7

>  <MolWeight> (731)
405.27144

>  <Item Name> (731)
Spectinomycin 2HCl

>  <Catalog Number> (731)
S2510

>  <Synonyms> (731)
N/A

>  <Target> (731)
Antifection

>  <Form> (731)
dihydrochloride

>  <URL> (731)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

>  <CAS Number> (731)
21736-83-4

>  <ALogP> (731)
-1.566

>  <HBA_Count> (731)
4

>  <HBD_Count> (731)
4

>  <Num_RotatableBonds> (731)
2

>  <Name> (731)
Spectinomycin  HCl.cdx

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/08181710342D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    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  4  1  0  0  0  0
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 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (732)
732

>  <Formula> (732)
C21H26ClN

>  <MolWeight> (732)
327.89084

>  <Item Name> (732)
Terbinafine hydrochloride (Lamisil)

>  <Catalog Number> (732)
S2557

>  <Synonyms> (732)
Zabel

>  <Target> (732)
Antifection

>  <Form> (732)
Hydrochloride

>  <URL> (732)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

>  <CAS Number> (732)
78628-80-5

>  <ALogP> (732)
5.717

>  <HBA_Count> (732)
0

>  <HBD_Count> (732)
0

>  <Num_RotatableBonds> (732)
6

>  <Name> (732)
Terbinafine hydrochloride.cdx

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/08181710342D

 38 37  0  0  0  0  0  0  0  0999 V2000
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (733)
733

>  <Formula> (733)
C23H39ClN6O7S

>  <MolWeight> (733)
579.10976

>  <Item Name> (733)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (733)
S2515

>  <Synonyms> (733)
Levitra

>  <Target> (733)
PDE

>  <Form> (733)
Hydrochloride trihydrate

>  <URL> (733)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (733)
330808-88-3

>  <ALogP> (733)
2.109

>  <HBA_Count> (733)
6

>  <HBD_Count> (733)
1

>  <Num_RotatableBonds> (733)
8

>  <Name> (733)
Vardenafil hydrochloride trihydrate.cdx

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (734)
734

>  <Formula> (734)
C20H24ClN

>  <MolWeight> (734)
313.86426

>  <Item Name> (734)
Maprotiline hydrochloride

>  <Catalog Number> (734)
S2517

>  <Synonyms> (734)
Deprilept, Ludiomil, Psymion

>  <Target> (734)
Reuptake inhibitor

>  <Form> (734)
Hydrochloride

>  <URL> (734)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

>  <CAS Number> (734)
10347-81-6

>  <ALogP> (734)
4.498

>  <HBA_Count> (734)
0

>  <HBD_Count> (734)
1

>  <Num_RotatableBonds> (734)
4

>  <Name> (734)
Maprotiline hydrochloride.cdx

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/08181710342D

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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (735)
735

>  <Formula> (735)
C14H15ClN2

>  <MolWeight> (735)
246.7353

>  <Item Name> (735)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (735)
S2519

>  <Synonyms> (735)
Naphcon, Albalon

>  <Target> (735)
Adrenergic Receptor

>  <Form> (735)
Hydrochloride

>  <URL> (735)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (735)
550-99-2

>  <ALogP> (735)
2.442

>  <HBA_Count> (735)
1

>  <HBD_Count> (735)
1

>  <Num_RotatableBonds> (735)
2

>  <Name> (735)
Naphazoline hydrochloride.cdx

$$$$
Epinephrine bitartrate.cdx
csChFnd80/08181710342D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (736)
736

>  <Formula> (736)
C13H19NO9

>  <MolWeight> (736)
333.29126

>  <Item Name> (736)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (736)
S2521

>  <Synonyms> (736)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (736)
Adrenergic Receptor

>  <Form> (736)
tartrate 

>  <URL> (736)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (736)
51-42-3

>  <ALogP> (736)
-3.996

>  <HBA_Count> (736)
2

>  <HBD_Count> (736)
6

>  <Num_RotatableBonds> (736)
6

>  <Name> (736)
Epinephrine bitartrate.cdx

$$$$
L-Adrenaline.cdx
csChFnd80/08181710342D

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    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (737)
737

>  <Formula> (737)
C9H13NO3

>  <MolWeight> (737)
183.20442

>  <Item Name> (737)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (737)
S2522

>  <Synonyms> (737)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (737)
Adrenergic Receptor

>  <Form> (737)
Free Base

>  <URL> (737)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (737)
51-43-4

>  <ALogP> (737)
0.372

>  <HBA_Count> (737)
0

>  <HBD_Count> (737)
4

>  <Num_RotatableBonds> (737)
3

>  <Name> (737)
L-Adrenaline.cdx

$$$$
Phenytoin sodium.cdx
csChFnd80/08181710342D

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    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (738)
738

>  <Formula> (738)
C15H11N2NaO2

>  <MolWeight> (738)
274.24981

>  <Item Name> (738)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (738)
S2524

>  <Synonyms> (738)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (738)
Sodium Channel

>  <Form> (738)
Sodium Salt

>  <URL> (738)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (738)
630-93-3

>  <ALogP> (738)
2.084

>  <HBA_Count> (738)
2

>  <HBD_Count> (738)
1

>  <Num_RotatableBonds> (738)
2

>  <Name> (738)
Phenytoin sodium.cdx

$$$$
Phenytoin.cdx
csChFnd80/08181710342D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C15H12N2O2

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Phenytoin (Lepitoin)

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S2525

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Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (739)
Sodium Channel

>  <Form> (739)
Free Base

>  <URL> (739)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

>  <CAS Number> (739)
57-41-0

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2

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Phenytoin.cdx

$$$$
Methacycline hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (740)
740

>  <Formula> (740)
C22H23ClN2O8

>  <MolWeight> (740)
478.87962

>  <Item Name> (740)
Methacycline hydrochloride (Physiomycine)

>  <Catalog Number> (740)
S2527

>  <Synonyms> (740)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline

>  <Target> (740)
Antifection

>  <Form> (740)
Hydrochloride

>  <URL> (740)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

>  <CAS Number> (740)
3963-95-9

>  <ALogP> (740)
-0.565

>  <HBA_Count> (740)
3

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>  <Num_RotatableBonds> (740)
2

>  <Name> (740)
Methacycline hydrochloride.cdx

$$$$
Ciclopirox.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (741)
741

>  <Formula> (741)
C12H17NO2

>  <MolWeight> (741)
207.26888

>  <Item Name> (741)
Ciclopirox (Penlac)

>  <Catalog Number> (741)
S2528

>  <Synonyms> (741)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b

>  <Target> (741)
ATPase

>  <Form> (741)
Free Base

>  <URL> (741)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

>  <CAS Number> (741)
29342-05-0

>  <ALogP> (741)
2.489

>  <HBA_Count> (741)
1

>  <HBD_Count> (741)
0

>  <Num_RotatableBonds> (741)
1

>  <Name> (741)
Ciclopirox.cdx

$$$$
Dopamine hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (742)
742

>  <Formula> (742)
C8H12ClNO2

>  <MolWeight> (742)
189.63938

>  <Item Name> (742)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (742)
S2529

>  <Synonyms> (742)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (742)
Dopamine Receptor

>  <Form> (742)
Hydrochloride

>  <URL> (742)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (742)
62-31-7

>  <ALogP> (742)
1.155

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0

>  <HBD_Count> (742)
3

>  <Num_RotatableBonds> (742)
2

>  <Name> (742)
Dopamine hydrochloride.cdx

$$$$
Asaraldehyde.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (743)
743

>  <Formula> (743)
C10H12O4

>  <MolWeight> (743)
196.19988

>  <Item Name> (743)
Asaraldehyde (Asaronaldehyde)

>  <Catalog Number> (743)
S2531

>  <Synonyms> (743)
Asaronaldehyde, Asarylaldehyde, NSC 89299

>  <Target> (743)
COX

>  <Form> (743)
Free Base

>  <URL> (743)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

>  <CAS Number> (743)
4460-86-0

>  <ALogP> (743)
1.54

>  <HBA_Count> (743)
4

>  <HBD_Count> (743)
0

>  <Num_RotatableBonds> (743)
4

>  <Name> (743)
Asaraldehyde.cdx

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/08181710342D

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 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 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (744)
744

>  <Formula> (744)
C22H38O7

>  <MolWeight> (744)
414.53292

>  <Item Name> (744)
L-Ascorbyl 6-palmitate

>  <Catalog Number> (744)
S2532

>  <Synonyms> (744)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal

>  <Target> (744)
Others

>  <Form> (744)
Free Base

>  <URL> (744)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

>  <CAS Number> (744)
137-66-6

>  <ALogP> (744)
5.268

>  <HBA_Count> (744)
4

>  <HBD_Count> (744)
3

>  <Num_RotatableBonds> (744)
18

>  <Name> (744)
L-Ascorbyl 6-palmitate.cdx

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/08181710342D

 24 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
    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 C   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 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
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    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
  2  7  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 12  1  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 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
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (745)
745

>  <Formula> (745)
C17H22ClNO3

>  <MolWeight> (745)
323.81448

>  <Item Name> (745)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (745)
S2533

>  <Synonyms> (745)
DU 21220; Miolene; NSC 291565

>  <Target> (745)
Adrenergic Receptor

>  <Form> (745)
Hydrochloride

>  <URL> (745)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (745)
23239-51-2

>  <ALogP> (745)
3.037

>  <HBA_Count> (745)
0

>  <HBD_Count> (745)
4

>  <Num_RotatableBonds> (745)
6

>  <Name> (745)
Ritodrine hydrochloride.cdx

$$$$
Isoconazole nitrate.cdx
csChFnd80/08181710342D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   10.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8054    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    1.2082    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
  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
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  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 14  1  0  0  0  0
 11 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 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (746)
746

>  <Formula> (746)
C18H15Cl4N3O4

>  <MolWeight> (746)
479.1414

>  <Item Name> (746)
Isoconazole nitrate (Travogen)

>  <Catalog Number> (746)
S2534

>  <Synonyms> (746)
Adestan G 100, Fazol, Gyno-Travogen, R 15454, Travogyn

>  <Target> (746)
Antifection

>  <Form> (746)
Nitrate

>  <URL> (746)
http://www.selleckchem.com/products/Isoconazole-nitrate-Travogen.html

>  <CAS Number> (746)
24168-96-5

>  <ALogP> (746)
4.387

>  <HBA_Count> (746)
2

>  <HBD_Count> (746)
0

>  <Num_RotatableBonds> (746)
6

>  <Name> (746)
Isoconazole nitrate.cdx

$$$$
Econazole nitrate.cdx
csChFnd80/08181710342D

 28 29  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
    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 C   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  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  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
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (747)
747

>  <Formula> (747)
C18H16Cl3N3O4

>  <MolWeight> (747)
444.69634

>  <Item Name> (747)
Econazole nitrate (Spectazole)

>  <Catalog Number> (747)
S2535

>  <Synonyms> (747)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl

>  <Target> (747)
Calcium Channel

>  <Form> (747)
Nitrate

>  <URL> (747)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

>  <CAS Number> (747)
24169-02-6

>  <ALogP> (747)
3.722

>  <HBA_Count> (747)
2

>  <HBD_Count> (747)
0

>  <Num_RotatableBonds> (747)
6

>  <Name> (747)
Econazole nitrate.cdx

$$$$
Miconazole.cdx
csChFnd80/08181710342D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 14 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 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (748)
748

>  <Formula> (748)
C18H14Cl4N2O

>  <MolWeight> (748)
416.12856

>  <Item Name> (748)
Miconazole (Monistat)

>  <Catalog Number> (748)
S2536

>  <Synonyms> (748)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase

>  <Target> (748)
Others

>  <Form> (748)
Free Base

>  <URL> (748)
http://www.selleckchem.com/products/Miconazole-Monistat.html

>  <CAS Number> (748)
22916-47-8

>  <ALogP> (748)
5.645

>  <HBA_Count> (748)
2

>  <HBD_Count> (748)
0

>  <Num_RotatableBonds> (748)
6

>  <Name> (748)
Miconazole.cdx

$$$$
Secnidazole.cdx
csChFnd80/08181710342D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (749)
749

>  <Formula> (749)
C7H11N3O3

>  <MolWeight> (749)
185.18054

>  <Item Name> (749)
Secnidazole (Flagentyl)

>  <Catalog Number> (749)
S2537

>  <Synonyms> (749)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (749)
Antifection

>  <Form> (749)
Free Base

>  <URL> (749)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

>  <CAS Number> (749)
3366-95-8

>  <ALogP> (749)
0.04

>  <HBA_Count> (749)
1

>  <HBD_Count> (749)
1

>  <Num_RotatableBonds> (749)
3

>  <Name> (749)
Secnidazole.cdx

$$$$
untitled.cdx
csChFnd80/08181710342D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
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M  END
>  <Mol_ID> (750)
750

>  <Formula> (750)
C19H18ClN3O5S

>  <MolWeight> (750)
435.88132

>  <Item Name> (750)
Rivaroxaban (Xarelto)

>  <Catalog Number> (750)
S3002

>  <Synonyms> (750)
N/A

>  <Target> (750)
Factor Xa

>  <Form> (750)
Free Base

>  <URL> (750)
http://www.selleckchem.com/products/Rivaroxaban.html

>  <CAS Number> (750)
366789-02-8

>  <ALogP> (750)
1.797

>  <HBA_Count> (750)
5

>  <HBD_Count> (750)
1

>  <Num_RotatableBonds> (750)
5

>  <Name> (750)
untitled.cdx

$$$$
fty720.cdx
csChFnd80/08181710342D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1950    0.7024    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
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (751)
751

>  <Formula> (751)
C19H34ClNO2

>  <MolWeight> (751)
343.93176

>  <Item Name> (751)
Fingolimod (FTY720) HCl

>  <Catalog Number> (751)
S5002

>  <Synonyms> (751)
Gilenia

>  <Target> (751)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (751)
Hydrochloride

>  <URL> (751)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (751)
4.58

>  <HBA_Count> (751)
0

>  <HBD_Count> (751)
3

>  <Num_RotatableBonds> (751)
12

>  <Name> (751)
fty720.cdx

$$$$
P.cdx
csChFnd80/08181710342D

 57 60  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (752)
752

>  <Formula> (752)
C43H68ClNO11

>  <MolWeight> (752)
810.45312

>  <Item Name> (752)
Pimecrolimus

>  <Catalog Number> (752)
S5004

>  <Synonyms> (752)
Elidel, SDZ-ASM-981

>  <Target> (752)
Others

>  <Form> (752)
Free Base

>  <URL> (752)
http://www.selleckchem.com/products/Pimecrolimus.html

>  <CAS Number> (752)
137071-32-0

>  <ALogP> (752)
5.971

>  <HBA_Count> (752)
9

>  <HBD_Count> (752)
1

>  <Num_RotatableBonds> (752)
6

>  <Name> (752)
P.cdx

$$$$
Nxy-059.cdx
csChFnd80/08181710342D

 23 21  0  0  0  0  0  0  0  0999 V2000
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    5.5434    3.9093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1435    3.9093    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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  4  8  1  0  0  0  0
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  8 20  2  0  0  0  0
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M  END
>  <Mol_ID> (753)
753

>  <Formula> (753)
C11H13NNa2O7S2

>  <MolWeight> (753)
381.33296

>  <Item Name> (753)
NXY-059 (Disufenton sodium)

>  <Catalog Number> (753)
S6002

>  <Synonyms> (753)
Disufenton sodium

>  <Target> (753)
Others

>  <Form> (753)
Disodium salt

>  <URL> (753)
http://www.selleckchem.com/products/NXY-059.html

>  <CAS Number> (753)
168021-79-2

>  <ALogP> (753)
-3.972

>  <HBA_Count> (753)
0

>  <HBD_Count> (753)
0

>  <Num_RotatableBonds> (753)
4

>  <Name> (753)
Nxy-059.cdx

$$$$
untitled.cdx
csChFnd80/08181710342D

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 20 15  1  0  0  0  0
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M  END
>  <Mol_ID> (754)
754

>  <Formula> (754)
C15H9FN2O3

>  <MolWeight> (754)
284.2419632

>  <Item Name> (754)
PTC124 (Ataluren)

>  <Catalog Number> (754)
S6003

>  <Synonyms> (754)
N/A

>  <Target> (754)
CFTR

>  <Form> (754)
Free Base

>  <URL> (754)
http://www.selleckchem.com/products/PTC124.html

>  <CAS Number> (754)
775304-57-9

>  <ALogP> (754)
2.98

>  <HBA_Count> (754)
4

>  <HBD_Count> (754)
0

>  <Num_RotatableBonds> (754)
3

>  <Name> (754)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (755)
755

>  <Formula> (755)
C19H12F4N4O2

>  <MolWeight> (755)
404.3177928

>  <Item Name> (755)
VX-702

>  <Catalog Number> (755)
S6005

>  <Synonyms> (755)
N/A

>  <Target> (755)
p38 MAPK

>  <Form> (755)
Free Base

>  <URL> (755)
http://www.selleckchem.com/products/VX-702.html

>  <CAS Number> (755)
745833-23-2

>  <ALogP> (755)
3.682

>  <HBA_Count> (755)
3

>  <HBD_Count> (755)
2

>  <Num_RotatableBonds> (755)
4

>  <Name> (755)
untitled.cdx

$$$$
CP-690550 citrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (756)
756

>  <Formula> (756)
C22H28N6O8

>  <MolWeight> (756)
504.49312

>  <Item Name> (756)
Tofacitinib citrate (CP-690550 citrate)

>  <Catalog Number> (756)
S5001

>  <Synonyms> (756)
N/A

>  <Target> (756)
JAK

>  <Form> (756)
Citrate

>  <URL> (756)
http://www.selleckchem.com/products/CP-690550.html

>  <CAS Number> (756)
540737-29-9

>  <ALogP> (756)
0.193

>  <HBA_Count> (756)
6

>  <HBD_Count> (756)
1

>  <Num_RotatableBonds> (756)
8

>  <Name> (756)
CP-690550 citrate.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/08181710342D

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Toremifene Citrate (Fareston, Acapodene)

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Fareston, Acapodene

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Estrogen/progestogen Receptor

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89778-27-8

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CAL-1011.cdx

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 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
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 31 26  1  0  0  0  0
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M  END
>  <Mol_ID> (760)
760

>  <Formula> (760)
C28H23N7O2

>  <MolWeight> (760)
489.52792

>  <Item Name> (760)
PIK-294

>  <Catalog Number> (760)
S2227

>  <Synonyms> (760)
N/A

>  <Target> (760)
PI3K

>  <Form> (760)
Free Base

>  <URL> (760)
http://www.selleckchem.com/products/PIK-294.html

>  <CAS Number> (760)
900185-02-6

>  <ALogP> (760)
4.867

>  <HBA_Count> (760)
5

>  <HBD_Count> (760)
2

>  <Num_RotatableBonds> (760)
4

>  <Name> (760)
PIK-294.cdx

$$$$
TAME.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (761)
761

>  <Formula> (761)
C14H22N4O4S

>  <MolWeight> (761)
342.41388

>  <Item Name> (761)
TAME

>  <Catalog Number> (761)
S2225

>  <Synonyms> (761)
N/A

>  <Target> (761)
APC

>  <Form> (761)
Free Base

>  <URL> (761)
http://www.selleckchem.com/products/TAME.html

>  <CAS Number> (761)
901-47-3

>  <ALogP> (761)
0.749

>  <HBA_Count> (761)
4

>  <HBD_Count> (761)
3

>  <Num_RotatableBonds> (761)
10

>  <Name> (761)
TAME.cdx

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/08181710342D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 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
 11 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (762)
762

>  <Formula> (762)
C20H16ClN5O3

>  <MolWeight> (762)
409.82574

>  <Item Name> (762)
Telatinib (BAY 57-9352)

>  <Catalog Number> (762)
S2231

>  <Synonyms> (762)
N/A

>  <Target> (762)
VEGFR, PDGFR, c-Kit

>  <Form> (762)
Free Base

>  <URL> (762)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

>  <CAS Number> (762)
332012-40-5

>  <ALogP> (762)
3.861

>  <HBA_Count> (762)
6

>  <HBD_Count> (762)
2

>  <Num_RotatableBonds> (762)
6

>  <Name> (762)
Telatinib (BAY 57-9352).cdx

$$$$
Neohesperidin.cdx
csChFnd80/08181710342D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (763)
763

>  <Formula> (763)
C28H34O15

>  <MolWeight> (763)
610.56056

>  <Item Name> (763)
Neohesperidin

>  <Catalog Number> (763)
S2332

>  <Synonyms> (763)
N/A

>  <Target> (763)
ROS

>  <Form> (763)
Free Base

>  <URL> (763)
http://www.selleckchem.com/products/Neohesperidin.html

>  <CAS Number> (763)
13241-33-3

>  <ALogP> (763)
-0.431

>  <HBA_Count> (763)
7

>  <HBD_Count> (763)
8

>  <Num_RotatableBonds> (763)
7

>  <Name> (763)
Neohesperidin.cdx

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/08181710342D

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Anafranil

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5-HT Receptor

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Ceftiofur hydrochloride

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Antifection

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Hydrochloride

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AMPK

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M  END
>  <Mol_ID> (768)
768

>  <Formula> (768)
C37H67NO13

>  <MolWeight> (768)
733.92678

>  <Item Name> (768)
Erythromycin

>  <Catalog Number> (768)
s1635

>  <Synonyms> (768)
E-Mycin

>  <Target> (768)
Antifection

>  <Form> (768)
Free Base

>  <URL> (768)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

>  <CAS Number> (768)
114-07-8

>  <ALogP> (768)
1.792

>  <HBA_Count> (768)
8

>  <HBD_Count> (768)
3

>  <Num_RotatableBonds> (768)
7

>  <Name> (768)
erythromycin.cdx

$$$$
AZD5438.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (769)
769

>  <Formula> (769)
C18H21N5O2S

>  <MolWeight> (769)
371.45664

>  <Item Name> (769)
AZD5438

>  <Catalog Number> (769)
S2621

>  <Synonyms> (769)
N/A

>  <Target> (769)
CDK

>  <Form> (769)
Free Base

>  <URL> (769)
http://www.selleckchem.com/products/AZD5438.html

>  <CAS Number> (769)
602306-29-6

>  <ALogP> (769)
2.966

>  <HBA_Count> (769)
5

>  <HBD_Count> (769)
1

>  <Num_RotatableBonds> (769)
5

>  <Name> (769)
AZD5438.cdx

$$$$
Nystatin A3.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (770)
770

>  <Formula> (770)
C53H85NO20

>  <MolWeight> (770)
1056.2367

>  <Item Name> (770)
Nystatin (Fungicidin)

>  <Catalog Number> (770)
S1934

>  <Synonyms> (770)
N/A

>  <Target> (770)
Others

>  <Form> (770)
Free Base

>  <URL> (770)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

>  <CAS Number> (770)
62997-67-5

>  <ALogP> (770)
-2.265

>  <HBA_Count> (770)
8

>  <HBD_Count> (770)
11

>  <Num_RotatableBonds> (770)
5

>  <Name> (770)
Nystatin A3.cdx

$$$$
CK-1827452.cdx
csChFnd80/08181710342D

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C20H24FN5O3

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Omecamtiv mecarbil (CK-1827452)

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CK-1827452, CK1827452

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ATPase

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Free Base

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http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

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873697-71-3

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CK-1827452.cdx

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MG132.cdx
csChFnd80/08181710342D

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Proteasome

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Free Base

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133407-82-6

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MG132.cdx

$$$$
OSI-027.cdx
csChFnd80/08181710342D

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773

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C21H22N6O3

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S2624

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mTOR

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Free Base

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http://www.selleckchem.com/products/OSI027.html

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936890-98-1

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>  <Name> (773)
OSI-027.cdx

$$$$
PP121.cdx
csChFnd80/08181710342D

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774

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DNA-PK, mTOR, PDGF

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PP121.cdx

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Trospium chloride.cdx
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    4.0117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   10.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   11.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   10.4164    0.0000 C   0  0  0  0  0  0  0  0  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
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  1  0  0  0
  5 11  1  6  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  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
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 16  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (775)
775

>  <Formula> (775)
C25H30ClNO3

>  <MolWeight> (775)
427.9636

>  <Item Name> (775)
Trospium chloride (Sanctura)

>  <Catalog Number> (775)
S2549

>  <Synonyms> (775)
Sanctura

>  <Target> (775)
AChR

>  <Form> (775)
quaternary-N chloride salt

>  <URL> (775)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

>  <CAS Number> (775)
10405-02-4

>  <ALogP> (775)
-0.324

>  <HBA_Count> (775)
2

>  <HBD_Count> (775)
0

>  <Num_RotatableBonds> (775)
5

>  <Name> (775)
Trospium chloride.cdx

$$$$
Tolterodine tartrate.cdx
csChFnd80/08181710342D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0748    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6242    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    6.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    4.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0291    3.1873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1291    4.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0291    0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  2  8  1  0  0  0  0
  4  9  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  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  6  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (776)
776

>  <Formula> (776)
C26H37NO7

>  <MolWeight> (776)
475.57448

>  <Item Name> (776)
Tolterodine tartrate (Detrol LA)

>  <Catalog Number> (776)
S2550

>  <Synonyms> (776)
Detrol LA, Kabi-2234, PNU-200583E

>  <Target> (776)
AChR

>  <Form> (776)
Tartrate

>  <URL> (776)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

>  <CAS Number> (776)
124937-52-6

>  <ALogP> (776)
0.963

>  <HBA_Count> (776)
2

>  <HBD_Count> (776)
3

>  <Num_RotatableBonds> (776)
10

>  <Name> (776)
Tolterodine tartrate.cdx

$$$$
WP1130.cdx
csChFnd80/08181710342D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4965    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6914    3.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9018    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1143    3.4977    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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
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 16 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (777)
777

>  <Formula> (777)
C19H18BrN3O

>  <MolWeight> (777)
384.26972

>  <Item Name> (777)
Degrasyn (WP1130)

>  <Catalog Number> (777)
S2243

>  <Synonyms> (777)
N/A

>  <Target> (777)
DUB, Bcr-Abl

>  <Form> (777)
Free Base

>  <URL> (777)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (777)
856243-80-6

>  <ALogP> (777)
4.546

>  <HBA_Count> (777)
2

>  <HBD_Count> (777)
1

>  <Num_RotatableBonds> (777)
6

>  <Name> (777)
WP1130.cdx

$$$$
Clomifene citrate.cdx
csChFnd80/08181710342D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    2.4249    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  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
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (778)
778

>  <Formula> (778)
C32H36ClNO8

>  <MolWeight> (778)
598.08314

>  <Item Name> (778)
Clomifene citrate (Serophene)

>  <Catalog Number> (778)
S2561

>  <Synonyms> (778)
Clomid, Serophene, Milophene

>  <Target> (778)
Estrogen/progestogen Receptor

>  <Form> (778)
Citrate

>  <URL> (778)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (778)
50-41-9

>  <ALogP> (778)
2.129

>  <HBA_Count> (778)
4

>  <HBD_Count> (778)
0

>  <Num_RotatableBonds> (778)
14

>  <Name> (778)
Clomifene citrate.cdx

$$$$
Cloxacillin sodium.cdx
csChFnd80/08181710342D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (779)
779

>  <Formula> (779)
C19H19ClN3NaO6S

>  <MolWeight> (779)
475.87843

>  <Item Name> (779)
Cloxacillin sodium

>  <Catalog Number> (779)
S2564

>  <Synonyms> (779)
Cloxapen, Cloxacap, Orbenin

>  <Target> (779)
Antifection

>  <Form> (779)
Sodium Salt & hydrate

>  <URL> (779)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

>  <CAS Number> (779)
7081-44-9

>  <ALogP> (779)
0.619

>  <HBA_Count> (779)
4

>  <HBD_Count> (779)
1

>  <Num_RotatableBonds> (779)
4

>  <Name> (779)
Cloxacillin sodium.cdx

$$$$
Niacin(acid).cdx
csChFnd80/08181710342D

  9  9  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 N   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 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
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (780)
780

>  <Formula> (780)
C6H5NO2

>  <MolWeight> (780)
123.1094

>  <Item Name> (780)
Niacin (Nicotinic acid)

>  <Catalog Number> (780)
S1744

>  <Synonyms> (780)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (780)
Vitamin

>  <Form> (780)
Free Base

>  <URL> (780)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

>  <CAS Number> (780)
59-67-6

>  <ALogP> (780)
0.309

>  <HBA_Count> (780)
2

>  <HBD_Count> (780)
0

>  <Num_RotatableBonds> (780)
1

>  <Name> (780)
Niacin(acid).cdx

$$$$
Cortisone acetate.cdx
csChFnd80/08181710342D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
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 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (781)
781

>  <Formula> (781)
C23H30O6

>  <MolWeight> (781)
402.4807

>  <Item Name> (781)
Cortisone acetate (Cortone)

>  <Catalog Number> (781)
S2559

>  <Synonyms> (781)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson

>  <Target> (781)
Glucocorticoid Receptor

>  <Form> (781)
Free Base

>  <URL> (781)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

>  <CAS Number> (781)
50-04-4

>  <ALogP> (781)
1.619

>  <HBA_Count> (781)
5

>  <HBD_Count> (781)
0

>  <Num_RotatableBonds> (781)
4

>  <Name> (781)
Cortisone acetate.cdx

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/08181710342D

 16 15  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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   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
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    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
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (782)
782

>  <Formula> (782)
C11H18ClNO3

>  <MolWeight> (782)
247.71852

>  <Item Name> (782)
Isoprenaline hydrochloride

>  <Catalog Number> (782)
S2566

>  <Synonyms> (782)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (782)
Adrenergic Receptor

>  <Form> (782)
Hydrochloride

>  <URL> (782)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (782)
51-30-9

>  <ALogP> (782)
1.481

>  <HBA_Count> (782)
0

>  <HBD_Count> (782)
4

>  <Num_RotatableBonds> (782)
4

>  <Name> (782)
Isoprenaline hydrochloride.cdx

$$$$
Rosiglitazone.cdx
csChFnd80/08181710342D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (783)
783

>  <Formula> (783)
C18H19N3O3S

>  <MolWeight> (783)
357.42676

>  <Item Name> (783)
Rosiglitazone (Avandia)

>  <Catalog Number> (783)
S2556

>  <Synonyms> (783)
Avandia, BRL-49653

>  <Target> (783)
PPAR

>  <Form> (783)
Free Base

>  <URL> (783)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (783)
122320-73-4

>  <ALogP> (783)
3.268

>  <HBA_Count> (783)
4

>  <HBD_Count> (783)
1

>  <Num_RotatableBonds> (783)
7

>  <Name> (783)
Rosiglitazone.cdx

$$$$
BKM-120.cdx
csChFnd80/08181710342D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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784

>  <Formula> (784)
C18H21F3N6O2

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BKM120 (NVP-BKM120)

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N/A

>  <Target> (784)
PI3K

>  <Form> (784)
Free Base

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http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (784)
944396-07-0

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BKM-120.cdx

$$$$
CX-4945.cdx
csChFnd80/08181710342D

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785

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C19H12ClN3O2

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PKC

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>  <CAS Number> (785)
1009820-21-6

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4.157

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>  <Name> (785)
CX-4945.cdx

$$$$
GW3965 hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (786)
786

>  <Formula> (786)
C33H32Cl2F3NO3

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>  <Item Name> (786)
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>  <Catalog Number> (786)
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GW-3965

>  <Target> (786)
Liver X Receptor

>  <Form> (786)
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>  <URL> (786)
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>  <CAS Number> (786)
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GW3965 hydrochloride.cdx

$$$$
LY2157299.cdx
csChFnd80/08181710342D

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787

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>  <Item Name> (787)
Galunisertib (LY2157299)

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TGF-beta/Smad

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IGF-1R

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http://www.selleckchem.com/products/BMS-754807.html

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1001350-96-4

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BMS-754807.cdx

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AM1241.cdx
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>  <Mol_ID> (813)
813

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C22H22IN3O3

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S1544

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AM1241

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Cannabinoid Receptor

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Free Base

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http://www.selleckchem.com/products/AM-1241.html

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444912-48-5

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0

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AM1241.cdx

$$$$
Suplatast tosylate.cdx
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>  <Mol_ID> (814)
814

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C23H33NO7S2

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S2015

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IPD 1151T

>  <Target> (814)
IL Receptor

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Tosylate

>  <URL> (814)
http://www.selleckchem.com/products/suplatast-tosilate.html

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94055-76-2

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>  <Name> (814)
Suplatast tosylate.cdx

$$$$
TWS119.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (815)
815

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N/A

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GSK-3

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Free Base

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http://www.selleckchem.com/products/TWS119.html

>  <CAS Number> (815)
601514-19-6

>  <ALogP> (815)
3.464

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>  <Name> (815)
TWS119.cdx

$$$$
Apatinib.cdx
csChFnd80/08181710342D

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IGF-1R

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untitled.cdx

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    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7692    5.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2891    8.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813    3.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    6.8885    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  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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 13  8  1  0  0  0  0
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 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 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 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (820)
820

>  <Formula> (820)
C20H24O9

>  <MolWeight> (820)
408.39916

>  <Item Name> (820)
Ginkgolide A

>  <Catalog Number> (820)
S2026

>  <Synonyms> (820)
BN52020

>  <Target> (820)
GABA Receptor

>  <Form> (820)
Free Base

>  <URL> (820)
http://www.selleckchem.com/products/ginkgolide-a.html

>  <CAS Number> (820)
15291-75-5

>  <ALogP> (820)
-0.022

>  <HBA_Count> (820)
7

>  <HBD_Count> (820)
1

>  <Num_RotatableBonds> (820)
1

>  <Name> (820)
Ginkgolide A.cdx

$$$$
Curcumin.cdx
csChFnd80/08181710342D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8073    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
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
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 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (821)
821

>  <Formula> (821)
C21H20O6

>  <MolWeight> (821)
368.3799

>  <Item Name> (821)
Curcumin

>  <Catalog Number> (821)
S1848

>  <Synonyms> (821)
Diferuloylmethane, Natural Yellow 3, C.I. 75300

>  <Target> (821)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (821)
Free Base

>  <URL> (821)
http://www.selleckchem.com/products/Curcumin.html

>  <CAS Number> (821)
458-37-7

>  <ALogP> (821)
3.573

>  <HBA_Count> (821)
3

>  <HBD_Count> (821)
3

>  <Num_RotatableBonds> (821)
7

>  <Name> (821)
Curcumin.cdx

$$$$
Ciproxifan.cdx
csChFnd80/08181710342D

 28 29  0  0  0  0  0  0  0  0999 V2000
   11.9152    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8277    4.6922    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
  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  8  1  0  0  0  0
  3  8  2  0  0  0  0
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  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
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  6  9  1  0  0  0  0
  1  3  1  0  0  0  0
 18 19  1  0  0  0  0
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  1 18  1  0  0  0  0
 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (822)
822

>  <Formula> (822)
C20H22N2O6

>  <MolWeight> (822)
386.39848

>  <Item Name> (822)
Ciproxifan Maleate

>  <Catalog Number> (822)
S2813

>  <Synonyms> (822)
N/A

>  <Target> (822)
Histamine Receptor

>  <Form> (822)
Maleate

>  <URL> (822)
http://www.selleckchem.com/products/ciproxifan.html

>  <CAS Number> (822)
184025-19-2

>  <ALogP> (822)
2.605

>  <HBA_Count> (822)
5

>  <HBD_Count> (822)
1

>  <Num_RotatableBonds> (822)
9

>  <Name> (822)
Ciproxifan.cdx

$$$$
LY2603618.cdx
csChFnd80/08181710342D

 27 29  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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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
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 16 11  1  0  0  0  0
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 26 20  1  0  0  0  0
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M  END
>  <Mol_ID> (823)
823

>  <Formula> (823)
C18H22BrN5O3

>  <MolWeight> (823)
436.30298

>  <Item Name> (823)
LY2603618 (IC-83)

>  <Catalog Number> (823)
S2626

>  <Synonyms> (823)
N/A

>  <Target> (823)
Chk

>  <Form> (823)
Free Base

>  <URL> (823)
http://www.selleckchem.com/products/LY2603618-IC-83.html

>  <CAS Number> (823)
911222-45-2

>  <ALogP> (823)
1.58

>  <HBA_Count> (823)
5

>  <HBD_Count> (823)
3

>  <Num_RotatableBonds> (823)
5

>  <Name> (823)
LY2603618.cdx

$$$$
Prednisolone acetate.cdx
csChFnd80/08181710342D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (824)
824

>  <Formula> (824)
C23H30O6

>  <MolWeight> (824)
402.4807

>  <Item Name> (824)
Prednisolone acetate (Omnipred)

>  <Catalog Number> (824)
S2570

>  <Synonyms> (824)
Omnipred

>  <Target> (824)
Glucocorticoid Receptor

>  <Form> (824)
Free Base

>  <URL> (824)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

>  <CAS Number> (824)
52-21-1

>  <ALogP> (824)
1.639

>  <HBA_Count> (824)
4

>  <HBD_Count> (824)
1

>  <Num_RotatableBonds> (824)
4

>  <Name> (824)
Prednisolone acetate.cdx

$$$$
Dimethyl Fumarate.cdx
csChFnd80/08181710342D

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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (825)
825

>  <Formula> (825)
C6H8O4

>  <MolWeight> (825)
144.12532

>  <Item Name> (825)
Dimethyl Fumarate

>  <Catalog Number> (825)
S2586

>  <Synonyms> (825)
N/A

>  <Target> (825)
Others

>  <Form> (825)
Free Base

>  <URL> (825)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

>  <CAS Number> (825)
624-49-7

>  <ALogP> (825)
0.49

>  <HBA_Count> (825)
4

>  <HBD_Count> (825)
0

>  <Num_RotatableBonds> (825)
4

>  <Name> (825)
Dimethyl Fumarate.cdx

$$$$
Clinofbrate.cdx
csChFnd80/08181710342D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 31 33  2  0  0  0  0
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M  END
>  <Mol_ID> (826)
826

>  <Formula> (826)
C28H36O6

>  <MolWeight> (826)
468.58184

>  <Item Name> (826)
Clinofibrate

>  <Catalog Number> (826)
S2664

>  <Synonyms> (826)
Lipoclin

>  <Target> (826)
RAAS

>  <Form> (826)
Free Base

>  <URL> (826)
http://www.selleckchem.com/products/clinofibrate.html

>  <CAS Number> (826)
30299-08-2

>  <ALogP> (826)
6.829

>  <HBA_Count> (826)
4

>  <HBD_Count> (826)
0

>  <Num_RotatableBonds> (826)
10

>  <Name> (826)
Clinofbrate.cdx

$$$$
GSK1120212.cdx
csChFnd80/08181710342D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (827)
827

>  <Formula> (827)
C26H23FIN5O4

>  <MolWeight> (827)
615.3947932

>  <Item Name> (827)
GSK1120212 (Trametinib)

>  <Catalog Number> (827)
S2673

>  <Synonyms> (827)
GSK212

>  <Target> (827)
MEK

>  <Form> (827)
Free Base

>  <URL> (827)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

>  <CAS Number> (827)
871700-17-3

>  <ALogP> (827)
3.176

>  <HBA_Count> (827)
4

>  <HBD_Count> (827)
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>  <Num_RotatableBonds> (827)
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>  <Name> (827)
GSK1120212.cdx

$$$$
ICG001.cdx
csChFnd80/08181710342D

 42 47  0  0  0  0  0  0  0  0999 V2000
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831

>  <Formula> (831)
C24H29ClN2O3

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>  <Item Name> (831)
ADL5859 HCl

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S1139

>  <Synonyms> (831)
N/A

>  <Target> (831)
Opioid Receptor

>  <Form> (831)
Hydrochloride

>  <URL> (831)
http://www.selleckchem.com/products/ADL-5859.html

>  <CAS Number> (831)
850173-95-4

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3.196

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ADL5859.cdx

$$$$
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>  <Mol_ID> (832)
832

>  <Formula> (832)
C22H33Cl2N3O3

>  <MolWeight> (832)
458.42172

>  <Item Name> (832)
BMY 7378 Dihydrochloride

>  <Catalog Number> (832)
S2691

>  <Synonyms> (832)
N/A

>  <Target> (832)
5-HT Receptor

>  <Form> (832)
Dihydrochloride

>  <URL> (832)
http://www.selleckchem.com/products/bmy-7378.html

>  <CAS Number> (832)
21102-95-4

>  <ALogP> (832)
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>  <Name> (832)
BMY7378.cdx

$$$$
Ciprofibrate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (833)
833

>  <Formula> (833)
C13H14Cl2O3

>  <MolWeight> (833)
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>  <Item Name> (833)
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>  <Catalog Number> (833)
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>  <Synonyms> (833)
N/A

>  <Target> (833)
PPAR

>  <Form> (833)
Free Base

>  <URL> (833)
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>  <CAS Number> (833)
52214-84-3

>  <ALogP> (833)
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2

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0

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>  <Name> (833)
Ciprofibrate.cdx

$$$$
PHA-665752.cdx
csChFnd80/08181710342D

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834

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c-Met

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http://www.selleckchem.com/products/PHA-665752.html

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477575-56-7

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>  <Name> (834)
PHA-665752.cdx

$$$$
Amoxicillin sodium.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (835)
835

>  <Formula> (835)
C16H18N3NaO5S

>  <MolWeight> (835)
387.38599

>  <Item Name> (835)
Amoxicillin sodium (Amox)

>  <Catalog Number> (835)
S2565

>  <Synonyms> (835)
Amoxycillin

>  <Target> (835)
Antifection

>  <Form> (835)
Sodium Salt

>  <URL> (835)
http://www.selleckchem.com/products/amoxicillin-(amox).html

>  <CAS Number> (835)
34642-77-8

>  <ALogP> (835)
-1.534

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2

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3

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>  <Name> (835)
Amoxicillin sodium.cdx

$$$$
Geldanamycin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (836)
836

>  <Formula> (836)
C29H40N2O9

>  <MolWeight> (836)
560.6359

>  <Item Name> (836)
Geldanamycin

>  <Catalog Number> (836)
S2713

>  <Synonyms> (836)
N/A

>  <Target> (836)
HSP

>  <Form> (836)
Free Base

>  <URL> (836)
http://www.selleckchem.com/products/geldanamycin.html

>  <CAS Number> (836)
30562-34-6

>  <ALogP> (836)
2.36

>  <HBA_Count> (836)
8

>  <HBD_Count> (836)
3

>  <Num_RotatableBonds> (836)
5

>  <Name> (836)
Geldanamycin.cdx

$$$$
A769662.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (837)
837

>  <Formula> (837)
C20H12N2O3S

>  <MolWeight> (837)
360.38588

>  <Item Name> (837)
A-769662

>  <Catalog Number> (837)
S2697

>  <Synonyms> (837)
N/A

>  <Target> (837)
AMPK

>  <Form> (837)
Free Base

>  <URL> (837)
http://www.selleckchem.com/products/a-769662.html

>  <CAS Number> (837)
844499-71-4

>  <ALogP> (837)
3.135

>  <HBA_Count> (837)
1

>  <HBD_Count> (837)
3

>  <Num_RotatableBonds> (837)
2

>  <Name> (837)
A769662.cdx

$$$$
BRL15572.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (838)
838

>  <Formula> (838)
C25H29Cl3N2O

>  <MolWeight> (838)
479.86956

>  <Item Name> (838)
BRL-15572

>  <Catalog Number> (838)
S2677

>  <Synonyms> (838)
N/A

>  <Target> (838)
5-HT Receptor

>  <Form> (838)
Dihydrochloride

>  <URL> (838)
http://www.selleckchem.com/products/brl-15572.html

>  <CAS Number> (838)
193611-72-2

>  <ALogP> (838)
6.123

>  <HBA_Count> (838)
0

>  <HBD_Count> (838)
1

>  <Num_RotatableBonds> (838)
6

>  <Name> (838)
BRL15572.cdx

$$$$
KX2-391.cdx
csChFnd80/08181710342D

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$$$$
CH2132799.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (847)
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C15H19N7O3S

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CH5132799

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N/A

>  <Target> (847)
PI3K, mTOR

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Free Base

>  <URL> (847)
http://www.selleckchem.com/products/ch5132799.html

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1007207-67-1

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0.095

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CH2132799.cdx

$$$$
GDC 0980.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (848)
848

>  <Formula> (848)
C23H30N8O3S

>  <MolWeight> (848)
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>  <Item Name> (848)
Apitolisib (GDC-0980, RG7422)

>  <Catalog Number> (848)
S2696

>  <Synonyms> (848)
N/A

>  <Target> (848)
mTOR, PI3K

>  <Form> (848)
Free Base

>  <URL> (848)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

>  <CAS Number> (848)
1032754-93-0

>  <ALogP> (848)
1.013

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>  <Num_RotatableBonds> (848)
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>  <Name> (848)
GDC 0980.cdx

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (849)
849

>  <Formula> (849)
C14H16ClF2N3S

>  <MolWeight> (849)
331.8117464

>  <Item Name> (849)
Nepicastat hydrochloride

>  <Catalog Number> (849)
S2695

>  <Synonyms> (849)
SYN117

>  <Target> (849)
Hydroxylase

>  <Form> (849)
Hydrochloride

>  <URL> (849)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

>  <CAS Number> (849)
170151-24-3

>  <ALogP> (849)
3.008

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0

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>  <Name> (849)
Nepicastat hydrochloride.cdx

$$$$
Brompheniramine maleate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (850)
850

>  <Formula> (850)
C20H23BrN2O4

>  <MolWeight> (850)
435.31162

>  <Item Name> (850)
Brompheniramine hydrogen maleate

>  <Catalog Number> (850)
S2585

>  <Synonyms> (850)
N/A

>  <Target> (850)
Histamine Receptor

>  <Form> (850)
Maleate

>  <URL> (850)
http://www.selleckchem.com/products/brompheniramine.html

>  <CAS Number> (850)
980-71-2

>  <ALogP> (850)
0.784

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3

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0

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>  <Name> (850)
Brompheniramine maleate.cdx

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/08181710342D

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    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (851)
851

>  <Formula> (851)
C24H26N2O4

>  <MolWeight> (851)
406.47424

>  <Item Name> (851)
Carvedilol

>  <Catalog Number> (851)
S1831

>  <Synonyms> (851)
Coreg, Dilatrend

>  <Target> (851)
Adrenergic Receptor

>  <Form> (851)
Free Base

>  <URL> (851)
http://www.selleckchem.com/products/carvedilol.html

>  <CAS Number> (851)
72956-09-3

>  <ALogP> (851)
4.014

>  <HBA_Count> (851)
3

>  <HBD_Count> (851)
3

>  <Num_RotatableBonds> (851)
10

>  <Name> (851)
CARVEDILOL (carvedilol).cdx

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/08181710342D

 18 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4047    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (852)
852

>  <Formula> (852)
C6H13Cl2N7O3

>  <MolWeight> (852)
302.11852

>  <Item Name> (852)
Amiloride hydrochloride dihydrate

>  <Catalog Number> (852)
S2560

>  <Synonyms> (852)
MK-870

>  <Target> (852)
Sodium Channel

>  <Form> (852)
hydrochloride & dihydrate

>  <URL> (852)
http://www.selleckchem.com/products/amilorida.html

>  <CAS Number> (852)
17440-83-4

>  <ALogP> (852)
-0.78

>  <HBA_Count> (852)
3

>  <HBD_Count> (852)
4

>  <Num_RotatableBonds> (852)
2

>  <Name> (852)
Amiloride hydrochloride dihydrate.cdx

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/08181710342D

 14 13  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
    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 C   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
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (853)
853

>  <Formula> (853)
C9H14ClNO2

>  <MolWeight> (853)
203.66596

>  <Item Name> (853)
Phenylephrine hydrochloride

>  <Catalog Number> (853)
S2569

>  <Synonyms> (853)
N/A

>  <Target> (853)
Adrenergic Receptor

>  <Form> (853)
Hydrochloride

>  <URL> (853)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

>  <CAS Number> (853)
61-76-7

>  <ALogP> (853)
0.997

>  <HBA_Count> (853)
0

>  <HBD_Count> (853)
3

>  <Num_RotatableBonds> (853)
3

>  <Name> (853)
Phenylephrine hydrochloride.cdx

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/08181710342D

 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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    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 24  1  1  0  0  0
 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (854)
854

>  <Formula> (854)
C24H34O4

>  <MolWeight> (854)
386.52436

>  <Item Name> (854)
Medroxyprogesterone acetate

>  <Catalog Number> (854)
S2567

>  <Synonyms> (854)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (854)
Estrogen/progestogen Receptor

>  <Form> (854)
Free Base

>  <URL> (854)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

>  <CAS Number> (854)
71-58-9

>  <ALogP> (854)
3.755

>  <HBA_Count> (854)
4

>  <HBD_Count> (854)
0

>  <Num_RotatableBonds> (854)
3

>  <Name> (854)
Medroxyprogesterone acetate.cdx

$$$$

csChFnd80/08181710342D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.1306    3.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (855)
855

>  <Formula> (855)
C16H25ClN2O

>  <MolWeight> (855)
296.8355

>  <Item Name> (855)
Ropinirole HCl

>  <Catalog Number> (855)
S3189

>  <Synonyms> (855)
N/A

>  <Target> (855)
Dopamine Receptor

>  <Form> (855)
HCl

>  <URL> (855)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

>  <CAS Number> (855)
91374-20-8

>  <ALogP> (855)
3.341

>  <HBA_Count> (855)
1

>  <HBD_Count> (855)
1

>  <Num_RotatableBonds> (855)
7

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/08181710342D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (856)
856

>  <Formula> (856)
C8H12ClNO2

>  <MolWeight> (856)
189.63938

>  <Item Name> (856)
(+,-)-Octopamine HCl

>  <Catalog Number> (856)
S3188

>  <Synonyms> (856)
N/A

>  <Target> (856)
Dopamine Receptor

>  <Form> (856)
HCl

>  <URL> (856)
http://www.selleckchem.com/products/octopamine-hcl.html

>  <CAS Number> (856)
770-05-8

>  <ALogP> (856)
0.565

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0

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3

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2

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(+,-)-Octopamine hydrochloride.cdx

$$$$
NU-7441(KU-57788).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (857)
857

>  <Formula> (857)
C25H19NO3S

>  <MolWeight> (857)
413.48826

>  <Item Name> (857)
NU7441(KU-57788)

>  <Catalog Number> (857)
S2638

>  <Synonyms> (857)
N/A

>  <Target> (857)
DNA-PK, PI3K

>  <Form> (857)
Free Base

>  <URL> (857)
http://www.selleckchem.com/products/nu7441.html

>  <CAS Number> (857)
503468-95-9

>  <ALogP> (857)
5.403

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3

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0

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2

>  <Name> (857)
NU-7441(KU-57788).cdx

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (858)
858

>  <Formula> (858)
C21H21Cl2NO5

>  <MolWeight> (858)
438.30114

>  <Item Name> (858)
Flavopiridol (Alvocidib) HCl

>  <Catalog Number> (858)
S2679

>  <Synonyms> (858)
N/A

>  <Target> (858)
CDK

>  <Form> (858)
Hydrochloride

>  <URL> (858)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

>  <CAS Number> (858)
131740-09-5

>  <ALogP> (858)
3.49

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2

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3

>  <Num_RotatableBonds> (858)
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>  <Name> (858)
Flavopiridol hydrochloride.cdx

$$$$
PH797804.cdx
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>  <Mol_ID> (859)
859

>  <Formula> (859)
C22H19BrF2N2O3

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>  <Item Name> (859)
PH-797804

>  <Catalog Number> (859)
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>  <Synonyms> (859)
N/A

>  <Target> (859)
p38 MAPK

>  <Form> (859)
Free Base

>  <URL> (859)
http://www.selleckchem.com/products/ph-797804.html

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586379-66-0

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>  <Name> (859)
PH797804.cdx

$$$$
PF299804.cdx
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EGFR

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mTOR

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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (869)
869

>  <Formula> (869)
C29H30N6O6

>  <MolWeight> (869)
558.5851

>  <Item Name> (869)
Olmesartan medoxomil (Benicar)

>  <Catalog Number> (869)
S1604

>  <Synonyms> (869)
Olmetec

>  <Target> (869)
RAAS

>  <Form> (869)
Free Base

>  <URL> (869)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

>  <CAS Number> (869)
144689-63-4

>  <ALogP> (869)
4.814

>  <HBA_Count> (869)
9

>  <HBD_Count> (869)
1

>  <Num_RotatableBonds> (869)
11

>  <Name> (869)
BENICAR (olmesartan medoxomil).cdx

$$$$
PAC1.cdx
csChFnd80/08181710342D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (870)
870

>  <Formula> (870)
C23H28N4O2

>  <MolWeight> (870)
392.49402

>  <Item Name> (870)
PAC-1

>  <Catalog Number> (870)
S2738

>  <Synonyms> (870)
Procaspase activating compound 1

>  <Target> (870)
Caspase

>  <Form> (870)
Free Base

>  <URL> (870)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (870)
315183-21-2

>  <ALogP> (870)
3.331

>  <HBA_Count> (870)
2

>  <HBD_Count> (870)
2

>  <Num_RotatableBonds> (870)
8

>  <Name> (870)
PAC1.cdx

$$$$
Pramipexole.cdx
csChFnd80/08181710342D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
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  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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M  END
>  <Mol_ID> (871)
871

>  <Formula> (871)
C10H17N3S

>  <MolWeight> (871)
211.32708

>  <Item Name> (871)
Pramipexole (Mirapex)

>  <Catalog Number> (871)
S2460

>  <Synonyms> (871)
Mirapexin, Sifrol

>  <Target> (871)
Dopamine Receptor

>  <Form> (871)
Free Base

>  <URL> (871)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

>  <CAS Number> (871)
104632-26-0

>  <ALogP> (871)
1.383

>  <HBA_Count> (871)
1

>  <HBD_Count> (871)
2

>  <Num_RotatableBonds> (871)
3

>  <Name> (871)
Pramipexole.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08181710342D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (872)
872

>  <Formula> (872)
C20H22ClN3O2

>  <MolWeight> (872)
371.86058

>  <Item Name> (872)
Tubastatin A hydrochloride

>  <Catalog Number> (872)
S2627

>  <Synonyms> (872)
N/A

>  <Target> (872)
HDAC

>  <Form> (872)
Hydrochloride

>  <URL> (872)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (872)
1310693-92-5

>  <ALogP> (872)
3.463

>  <HBA_Count> (872)
1

>  <HBD_Count> (872)
1

>  <Num_RotatableBonds> (872)
3

>  <Name> (872)
Tubastatin A hydrochloride.cdx

$$$$
AG-1478.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (873)
873

>  <Formula> (873)
C16H14ClN3O2

>  <MolWeight> (873)
315.75426

>  <Item Name> (873)
AG-1478 (Tyrphostin AG-1478)

>  <Catalog Number> (873)
S2728

>  <Synonyms> (873)
Tyrphostin AG-1478

>  <Target> (873)
EGFR

>  <Form> (873)
Free Base

>  <URL> (873)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

>  <CAS Number> (873)
153436-53-4

>  <ALogP> (873)
4.109

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4

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1

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4

>  <Name> (873)
AG-1478.cdx

$$$$
PF-04691502.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (874)
874

>  <Formula> (874)
C22H27N5O4

>  <MolWeight> (874)
425.48088

>  <Item Name> (874)
PF-04691502

>  <Catalog Number> (874)
S2743

>  <Synonyms> (874)
N/A

>  <Target> (874)
mTOR, PI3K, Akt

>  <Form> (874)
Free Base

>  <URL> (874)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (874)
1013101-36-4

>  <ALogP> (874)
1.616

>  <HBA_Count> (874)
6

>  <HBD_Count> (874)
2

>  <Num_RotatableBonds> (874)
6

>  <Name> (874)
PF-04691502.cdx

$$$$
Adenine hydrochloride.cdx
csChFnd80/08181710342D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    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> (875)
875

>  <Formula> (875)
C5H6ClN5

>  <MolWeight> (875)
171.58764

>  <Item Name> (875)
Adenine hydrochloride

>  <Catalog Number> (875)
S1983

>  <Synonyms> (875)
N/A

>  <Target> (875)
DNA/RNA Synthesis

>  <Form> (875)
Hydrochloride

>  <URL> (875)
http://www.selleckchem.com/products/adenine-hydrochloride.html

>  <CAS Number> (875)
2922-28-3

>  <ALogP> (875)
-0.06

>  <HBA_Count> (875)
3

>  <HBD_Count> (875)
2

>  <Num_RotatableBonds> (875)
0

>  <Name> (875)
Adenine hydrochloride.cdx

$$$$
Benidipine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (876)
876

>  <Formula> (876)
C28H32ClN3O6

>  <MolWeight> (876)
542.02318

>  <Item Name> (876)
Benidipine hydrochloride

>  <Catalog Number> (876)
S2017

>  <Synonyms> (876)
N/A

>  <Target> (876)
calcium channel

>  <Form> (876)
Hydrochloride

>  <URL> (876)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

>  <CAS Number> (876)
91599-74-5

>  <ALogP> (876)
4.36

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4

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1

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>  <Name> (876)
Benidipine hydrochloride.cdx

$$$$
Clorsulon.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (877)
877

>  <Formula> (877)
C8H8Cl3N3O4S2

>  <MolWeight> (877)
380.65582

>  <Item Name> (877)
Clorsulon

>  <Catalog Number> (877)
S2613

>  <Synonyms> (877)
N/A

>  <Target> (877)
Antifection

>  <Form> (877)
Free Base

>  <URL> (877)
http://www.selleckchem.com/products/clorsulon.html

>  <CAS Number> (877)
60200-06-8

>  <ALogP> (877)
0.155

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4

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3

>  <Name> (877)
Clorsulon.cdx

$$$$
Fluticasone propionate.cdx
csChFnd80/08181710342D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (878)
878

>  <Formula> (878)
C25H31F3O5S

>  <MolWeight> (878)
500.5708496

>  <Item Name> (878)
Fluticasone propionate (Flonase, Veramyst)

>  <Catalog Number> (878)
S1992

>  <Synonyms> (878)
N/A

>  <Target> (878)
Glucocorticoid Receptor

>  <Form> (878)
Free Base

>  <URL> (878)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

>  <CAS Number> (878)
80474-14-2

>  <ALogP> (878)
4.086

>  <HBA_Count> (878)
4

>  <HBD_Count> (878)
1

>  <Num_RotatableBonds> (878)
6

>  <Name> (878)
Fluticasone propionate.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (879)
879

>  <Formula> (879)
C42H52N4O12

>  <MolWeight> (879)
804.88188

>  <Item Name> (879)
Formoterol hemifumarate

>  <Catalog Number> (879)
S2020

>  <Synonyms> (879)
N/A

>  <Target> (879)
Adrenergic Receptor

>  <Form> (879)
Hemifumarate

>  <URL> (879)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (879)
43229-80-7

>  <ALogP> (879)
-1.526

>  <HBA_Count> (879)
6

>  <HBD_Count> (879)
8

>  <Num_RotatableBonds> (879)
18

>  <Name> (879)
Formoterol fumarate.cdx

$$$$
Ketotifen fumarate.cdx
csChFnd80/08181710342D

 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
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M  END
>  <Mol_ID> (880)
880

>  <Formula> (880)
C23H23NO5S

>  <MolWeight> (880)
425.49742

>  <Item Name> (880)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (880)
S2024

>  <Synonyms> (880)
N/A

>  <Target> (880)
Histamine Receptor

>  <Form> (880)
Fumarate

>  <URL> (880)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (880)
34580-14-8

>  <ALogP> (880)
0.772

>  <HBA_Count> (880)
3

>  <HBD_Count> (880)
0

>  <Num_RotatableBonds> (880)
2

>  <Name> (880)
Ketotifen fumarate.cdx

$$$$
Lacidipine.cdx
csChFnd80/08181710342D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 15 19  2  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
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 29 31  1  0  0  0  0
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  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (881)
881

>  <Formula> (881)
C26H33NO6

>  <MolWeight> (881)
455.54332

>  <Item Name> (881)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (881)
S1994

>  <Synonyms> (881)
Lacipil, Motens

>  <Target> (881)
Calcium Channel

>  <Form> (881)
Free Base

>  <URL> (881)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (881)
103890-78-4

>  <ALogP> (881)
3.824

>  <HBA_Count> (881)
6

>  <HBD_Count> (881)
1

>  <Num_RotatableBonds> (881)
11

>  <Name> (881)
Lacidipine.cdx

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/08181710342D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (882)
882

>  <Formula> (882)
C17H19N3

>  <MolWeight> (882)
265.35286

>  <Item Name> (882)
Mirtazapine (Remeron, Avanza)

>  <Catalog Number> (882)
S2016

>  <Synonyms> (882)
N/A

>  <Target> (882)
5-HT Receptor

>  <Form> (882)
Free Base

>  <URL> (882)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

>  <CAS Number> (882)
85650-52-8

>  <ALogP> (882)
3.094

>  <HBA_Count> (882)
1

>  <HBD_Count> (882)
0

>  <Num_RotatableBonds> (882)
0

>  <Name> (882)
MIRTAZAPINE (mirtazapine).cdx

$$$$
Mometasone furoate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (883)
883

>  <Formula> (883)
C27H30Cl2O6

>  <MolWeight> (883)
521.4295

>  <Item Name> (883)
Mometasone furoate

>  <Catalog Number> (883)
S1987

>  <Synonyms> (883)
N/A

>  <Target> (883)
Glucocorticoid Receptor

>  <Form> (883)
Furoate

>  <URL> (883)
http://www.selleckchem.com/products/mometasone-furoate.html

>  <CAS Number> (883)
83919-23-7

>  <ALogP> (883)
4.616

>  <HBA_Count> (883)
5

>  <HBD_Count> (883)
1

>  <Num_RotatableBonds> (883)
5

>  <Name> (883)
Mometasone furoate.cdx

$$$$
Pidotimod.cdx
csChFnd80/08181710342D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (884)
884

>  <Formula> (884)
C9H12N2O4S

>  <MolWeight> (884)
244.26758

>  <Item Name> (884)
Pidotimod

>  <Catalog Number> (884)
S3106

>  <Synonyms> (884)
N/A

>  <Target> (884)
Others

>  <Form> (884)
Free Base

>  <URL> (884)
http://www.selleckchem.com/products/pidotimod.html

>  <CAS Number> (884)
121808-62-6

>  <ALogP> (884)
-0.939

>  <HBA_Count> (884)
3

>  <HBD_Count> (884)
1

>  <Num_RotatableBonds> (884)
2

>  <Name> (884)
Pidotimod.cdx

$$$$
RS-127445.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (885)
885

>  <Formula> (885)
C17H16FN3

>  <MolWeight> (885)
281.3274432

>  <Item Name> (885)
RS-127445

>  <Catalog Number> (885)
S2698

>  <Synonyms> (885)
N/A

>  <Target> (885)
5-HT Receptor

>  <Form> (885)
Free Base

>  <URL> (885)
http://www.selleckchem.com/products/rs-127445.html

>  <CAS Number> (885)
199864-87-4

>  <ALogP> (885)
4.298

>  <HBA_Count> (885)
2

>  <HBD_Count> (885)
1

>  <Num_RotatableBonds> (885)
2

>  <Name> (885)
RS-127445.cdx

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/08181710342D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (886)
886

>  <Formula> (886)
C8H12ClNO3

>  <MolWeight> (886)
205.63878

>  <Item Name> (886)
Pyridoxine hydrochloride

>  <Catalog Number> (886)
S3113

>  <Synonyms> (886)
N/A

>  <Target> (886)
Vitamin

>  <Form> (886)
Hydrochloride

>  <URL> (886)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

>  <CAS Number> (886)
58-56-0

>  <ALogP> (886)
-0.108

>  <HBA_Count> (886)
1

>  <HBD_Count> (886)
3

>  <Num_RotatableBonds> (886)
2

>  <Name> (886)
Pyridoxine hydrochloride.cdx

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (887)
887

>  <Formula> (887)
C15H25ClN2O2

>  <MolWeight> (887)
300.8242

>  <Item Name> (887)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (887)
S2573

>  <Synonyms> (887)
N/A

>  <Target> (887)
Calcium Channel

>  <Form> (887)
Hydrochloride

>  <URL> (887)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (887)
136-47-0

>  <ALogP> (887)
3.343

>  <HBA_Count> (887)
2

>  <HBD_Count> (887)
1

>  <Num_RotatableBonds> (887)
9

>  <Name> (887)
Tetracaine hydrochloride.cdx

$$$$
Urapidil hydrochloride.cdx
csChFnd80/08181710342D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (888)
888

>  <Formula> (888)
C20H30ClN5O3

>  <MolWeight> (888)
423.9369

>  <Item Name> (888)
Urapidil hydrochloride

>  <Catalog Number> (888)
S2025

>  <Synonyms> (888)
N/A

>  <Target> (888)
5-HT Receptor

>  <Form> (888)
Hydrochloride

>  <URL> (888)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

>  <CAS Number> (888)
64887-14-5

>  <ALogP> (888)
1.808

>  <HBA_Count> (888)
3

>  <HBD_Count> (888)
1

>  <Num_RotatableBonds> (888)
7

>  <Name> (888)
Urapidil hydrochloride.cdx

$$$$
Albendazole oxide.cdx
csChFnd80/08181710342D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (889)
889

>  <Formula> (889)
C12H15N3O3S

>  <MolWeight> (889)
281.3308

>  <Item Name> (889)
Albendazole Oxide (Ricobendazole)

>  <Catalog Number> (889)
S1836

>  <Synonyms> (889)
N/A

>  <Target> (889)
Microtubule Associated

>  <Form> (889)
Free Base

>  <URL> (889)
http://www.selleckchem.com/products/albendazole-oxide-ricobendazole.html

>  <CAS Number> (889)
54029-12-8

>  <ALogP> (889)
1.953

>  <HBA_Count> (889)
4

>  <HBD_Count> (889)
2

>  <Num_RotatableBonds> (889)
5

>  <Name> (889)
Albendazole oxide.cdx

$$$$
Alibendol.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (890)
890

>  <Formula> (890)
C13H17NO4

>  <MolWeight> (890)
251.27838

>  <Item Name> (890)
Alibendol

>  <Catalog Number> (890)
S1928

>  <Synonyms> (890)
N/A

>  <Target> (890)
Others

>  <Form> (890)
Free Base

>  <URL> (890)
http://www.selleckchem.com/products/alibendol.html

>  <CAS Number> (890)
26750-81-2

>  <ALogP> (890)
1.248

>  <HBA_Count> (890)
2

>  <HBD_Count> (890)
3

>  <Num_RotatableBonds> (890)
6

>  <Name> (890)
Alibendol.cdx

$$$$
Aspartame.cdx
csChFnd80/08181710342D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    6.0706    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (891)
891

>  <Formula> (891)
C14H18N2O5

>  <MolWeight> (891)
294.30312

>  <Item Name> (891)
Aspartame

>  <Catalog Number> (891)
S2036

>  <Synonyms> (891)
Nutrasweet

>  <Target> (891)
Others

>  <Form> (891)
Free Base

>  <URL> (891)
http://www.selleckchem.com/products/aspartame.html

>  <CAS Number> (891)
22839-47-0

>  <ALogP> (891)
-2.455

>  <HBA_Count> (891)
4

>  <HBD_Count> (891)
2

>  <Num_RotatableBonds> (891)
8

>  <Name> (891)
Aspartame.cdx

$$$$
Bifonazole.cdx
csChFnd80/08181710342D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 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  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (892)
892

>  <Formula> (892)
C22H18N2

>  <MolWeight> (892)
310.39172

>  <Item Name> (892)
Bifonazole

>  <Catalog Number> (892)
S1854

>  <Synonyms> (892)
N/A

>  <Target> (892)
Antifection

>  <Form> (892)
Free Base

>  <URL> (892)
http://www.selleckchem.com/products/bifonazole.html

>  <CAS Number> (892)
60628-96-8

>  <ALogP> (892)
4.637

>  <HBA_Count> (892)
1

>  <HBD_Count> (892)
0

>  <Num_RotatableBonds> (892)
4

>  <Name> (892)
Bifonazole.cdx

$$$$
Butoconazole nitrate.cdx
csChFnd80/08181710342D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  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
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 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 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (893)
893

>  <Formula> (893)
C19H18Cl3N3O3S

>  <MolWeight> (893)
474.78852

>  <Item Name> (893)
Butoconazole nitrate

>  <Catalog Number> (893)
S1833

>  <Synonyms> (893)
N/A

>  <Target> (893)
Antifection

>  <Form> (893)
Nitrate

>  <URL> (893)
http://www.selleckchem.com/products/butoconazole-nitrate.html

>  <CAS Number> (893)
64872-77-1

>  <ALogP> (893)
5.238

>  <HBA_Count> (893)
1

>  <HBD_Count> (893)
0

>  <Num_RotatableBonds> (893)
7

>  <Name> (893)
Butoconazole nitrate.cdx

$$$$
Epalrestat.cdx
csChFnd80/08181710342D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5711    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    3.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    4.9034    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  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
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (894)
894

>  <Formula> (894)
C15H13NO3S2

>  <MolWeight> (894)
319.39862

>  <Item Name> (894)
Epalrestat

>  <Catalog Number> (894)
S2035

>  <Synonyms> (894)
N/A

>  <Target> (894)
Others

>  <Form> (894)
Free Base

>  <URL> (894)
http://www.selleckchem.com/products/epalrestat.html

>  <CAS Number> (894)
82159-09-9

>  <ALogP> (894)
3.442

>  <HBA_Count> (894)
2

>  <HBD_Count> (894)
0

>  <Num_RotatableBonds> (894)
4

>  <Name> (894)
Epalrestat.cdx

$$$$
Ganciclovir.cdx
csChFnd80/08181710342D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   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  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
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 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
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (895)
895

>  <Formula> (895)
C9H13N5O4

>  <MolWeight> (895)
255.23062

>  <Item Name> (895)
Ganciclovir

>  <Catalog Number> (895)
S1878

>  <Synonyms> (895)
Cytovene

>  <Target> (895)
Antifection

>  <Form> (895)
Free Base

>  <URL> (895)
http://www.selleckchem.com/products/ganciclovir.html

>  <CAS Number> (895)
82410-32-0

>  <ALogP> (895)
-1.934

>  <HBA_Count> (895)
4

>  <HBD_Count> (895)
4

>  <Num_RotatableBonds> (895)
5

>  <Name> (895)
Ganciclovir.cdx

$$$$
Phentolamine mesilate.cdx
csChFnd80/08181710342D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   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
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M  END
>  <Mol_ID> (896)
896

>  <Formula> (896)
C18H23N3O4S

>  <MolWeight> (896)
377.45792

>  <Item Name> (896)
Phentolamine Mesylate

>  <Catalog Number> (896)
S2038

>  <Synonyms> (896)
Regitine

>  <Target> (896)
adrenergic receptor

>  <Form> (896)
Mesylate

>  <URL> (896)
http://www.selleckchem.com/products/phentolamine-mesilate.html

>  <CAS Number> (896)
65-28-1

>  <ALogP> (896)
2.555

>  <HBA_Count> (896)
1

>  <HBD_Count> (896)
2

>  <Num_RotatableBonds> (896)
4

>  <Name> (896)
Phentolamine mesilate.cdx

$$$$
Sulphadimethoxine.cdx
csChFnd80/08181710342D

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    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (897)
897

>  <Formula> (897)
C12H14N4O4S

>  <MolWeight> (897)
310.32896

>  <Item Name> (897)
Sulphadimethoxine

>  <Catalog Number> (897)
S1962

>  <Synonyms> (897)
Di-Methox, Albon

>  <Target> (897)
Antifection

>  <Form> (897)
Free Base

>  <URL> (897)
http://www.selleckchem.com/products/sulphadimethoxine.html

>  <CAS Number> (897)
122-11-2

>  <ALogP> (897)
1.358

>  <HBA_Count> (897)
6

>  <HBD_Count> (897)
2

>  <Num_RotatableBonds> (897)
5

>  <Name> (897)
Sulphadimethoxine.cdx

$$$$
Uridine.cdx
csChFnd80/08181710342D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (898)
898

>  <Formula> (898)
C9H12N2O6

>  <MolWeight> (898)
244.20138

>  <Item Name> (898)
Uridine

>  <Catalog Number> (898)
S2029

>  <Synonyms> (898)
N/A

>  <Target> (898)
DNA/RNA Synthesis

>  <Form> (898)
Free Base

>  <URL> (898)
http://www.selleckchem.com/products/uridine.html

>  <CAS Number> (898)
58-96-8

>  <ALogP> (898)
-2.451

>  <HBA_Count> (898)
3

>  <HBD_Count> (898)
4

>  <Num_RotatableBonds> (898)
2

>  <Name> (898)
Uridine.cdx

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/08181710342D

 27 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (899)
899

>  <Formula> (899)
C18H28N2O7

>  <MolWeight> (899)
384.42412

>  <Item Name> (899)
Enalaprilat dihydrate

>  <Catalog Number> (899)
S1657

>  <Synonyms> (899)
N/A

>  <Target> (899)
RAAS

>  <Form> (899)
Dihydrate

>  <URL> (899)
http://www.selleckchem.com/products/Enalaprilat.html

>  <CAS Number> (899)
84680-54-6

>  <ALogP> (899)
-1.53

>  <HBA_Count> (899)
3

>  <HBD_Count> (899)
1

>  <Num_RotatableBonds> (899)
8

>  <Name> (899)
ENALAPRILAT (enalaprilat).cdx

$$$$
Cefoperazone acid.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (900)
900

>  <Formula> (900)
C25H27N9O8S2

>  <MolWeight> (900)
645.66738

>  <Item Name> (900)
Cefoperazone (Cefobid)

>  <Catalog Number> (900)
S1611

>  <Synonyms> (900)
N/A

>  <Target> (900)
Antifection

>  <Form> (900)
Free Base

>  <URL> (900)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

>  <CAS Number> (900)
62893-19-0

>  <ALogP> (900)
-0.792

>  <HBA_Count> (900)
9

>  <HBD_Count> (900)
3

>  <Num_RotatableBonds> (900)
9

>  <Name> (900)
Cefoperazone acid.cdx

$$$$
Acemetacin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (901)
901

>  <Formula> (901)
C21H18ClNO6

>  <MolWeight> (901)
415.82372

>  <Item Name> (901)
Acemetacin (Emflex)

>  <Catalog Number> (901)
S2602

>  <Synonyms> (901)
N/A

>  <Target> (901)
COX

>  <Form> (901)
Free Base

>  <URL> (901)
http://www.selleckchem.com/products/acemetacin-emflex.html

>  <CAS Number> (901)
53164-05-9

>  <ALogP> (901)
3.942

>  <HBA_Count> (901)
5

>  <HBD_Count> (901)
0

>  <Num_RotatableBonds> (901)
7

>  <Name> (901)
Acemetacin.cdx

$$$$
NATACYN (natamycin).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (902)
902

>  <Formula> (902)
C33H47NO13

>  <MolWeight> (902)
665.72518

>  <Item Name> (902)
Natamycin

>  <Catalog Number> (902)
S1517

>  <Synonyms> (902)
Pimaricin

>  <Target> (902)
Antifection

>  <Form> (902)
Free Base

>  <URL> (902)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

>  <CAS Number> (902)
7681-93-8

>  <ALogP> (902)
-2.824

>  <HBA_Count> (902)
7

>  <HBD_Count> (902)
5

>  <Num_RotatableBonds> (902)
3

>  <Name> (902)
NATACYN (natamycin).cdx

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (903)
903

>  <Formula> (903)
C17H26ClNO4

>  <MolWeight> (903)
343.84564

>  <Item Name> (903)
Buflomedil HCl

>  <Catalog Number> (903)
S2607

>  <Synonyms> (903)
N/A

>  <Target> (903)
Adrenergic Receptor

>  <Form> (903)
Hydrochloride

>  <URL> (903)
http://www.selleckchem.com/products/auflomedil-hcl.html

>  <CAS Number> (903)
35543-24-9

>  <ALogP> (903)
2.939

>  <HBA_Count> (903)
4

>  <HBD_Count> (903)
0

>  <Num_RotatableBonds> (903)
8

>  <Name> (903)
Buflomedil hydrochloride.cdx

$$$$
Clindamycin palmitate hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (904)
904

>  <Formula> (904)
C34H64Cl2N2O6S

>  <MolWeight> (904)
699.85276

>  <Item Name> (904)
Clindamycin palmitate HCl

>  <Catalog Number> (904)
S2596

>  <Synonyms> (904)
N/A

>  <Target> (904)
Others

>  <Form> (904)
Hydrochloride

>  <URL> (904)
http://www.selleckchem.com/products/clindamycin-palmitate-hcl.html

>  <CAS Number> (904)
25507-04-4

>  <ALogP> (904)
8.635

>  <HBA_Count> (904)
4

>  <HBD_Count> (904)
3

>  <Num_RotatableBonds> (904)
23

>  <Name> (904)
Clindamycin palmitate hydrochloride.cdx

$$$$
Clobetasol propionate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (905)
905

>  <Formula> (905)
C25H32ClFO5

>  <MolWeight> (905)
466.9699832

>  <Item Name> (905)
Clobetasol propionate

>  <Catalog Number> (905)
S2584

>  <Synonyms> (905)
N/A

>  <Target> (905)
Glucocorticoid Receptor

>  <Form> (905)
Free Base

>  <URL> (905)
http://www.selleckchem.com/products/clobetasol-propionate.html

>  <CAS Number> (905)
25122-46-7

>  <ALogP> (905)
3.958

>  <HBA_Count> (905)
4

>  <HBD_Count> (905)
1

>  <Num_RotatableBonds> (905)
5

>  <Name> (905)
Clobetasol propionate.cdx

$$$$
Lonidamine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (906)
906

>  <Formula> (906)
C15H10Cl2N2O2

>  <MolWeight> (906)
321.1581

>  <Item Name> (906)
Lonidamine

>  <Catalog Number> (906)
S2610

>  <Synonyms> (906)
N/A

>  <Target> (906)
Others

>  <Form> (906)
Free Base

>  <URL> (906)
http://www.selleckchem.com/products/lonidamine.html

>  <CAS Number> (906)
50264-69-2

>  <ALogP> (906)
4.65

>  <HBA_Count> (906)
2

>  <HBD_Count> (906)
0

>  <Num_RotatableBonds> (906)
3

>  <Name> (906)
Lonidamine.cdx

$$$$
L-Thyroxine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (907)
907

>  <Formula> (907)
C15H11I4NO4

>  <MolWeight> (907)
776.87002

>  <Item Name> (907)
L-Thyroxine

>  <Catalog Number> (907)
S2599

>  <Synonyms> (907)
N/A

>  <Target> (907)
Others

>  <Form> (907)
Free Base

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

>  <CAS Number> (907)
51-48-9

>  <ALogP> (907)
2.026

>  <HBA_Count> (907)
2

>  <HBD_Count> (907)
2

>  <Num_RotatableBonds> (907)
5

>  <Name> (907)
L-Thyroxine.cdx

$$$$
Miglitol.cdx
csChFnd80/08181710342D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    3.4951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4927    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  5  7  1  6  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (908)
908

>  <Formula> (908)
C8H17NO5

>  <MolWeight> (908)
207.22428

>  <Item Name> (908)
Miglitol (Glyset)

>  <Catalog Number> (908)
S2589

>  <Synonyms> (908)
N/A

>  <Target> (908)
Others

>  <Form> (908)
Free Base

>  <URL> (908)
http://www.selleckchem.com/products/miglitol-glyset.html

>  <CAS Number> (908)
72432-03-2

>  <ALogP> (908)
-2.444

>  <HBA_Count> (908)
0

>  <HBD_Count> (908)
5

>  <Num_RotatableBonds> (908)
3

>  <Name> (908)
Miglitol.cdx

$$$$
Phenacetin.cdx
csChFnd80/08181710342D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    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
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (909)
909

>  <Formula> (909)
C10H13NO2

>  <MolWeight> (909)
179.21572

>  <Item Name> (909)
Phenacetin

>  <Catalog Number> (909)
S2577

>  <Synonyms> (909)
N/A

>  <Target> (909)
COX

>  <Form> (909)
Free Base

>  <URL> (909)
http://www.selleckchem.com/products/phenacetin.html

>  <CAS Number> (909)
62-44-2

>  <ALogP> (909)
1.282

>  <HBA_Count> (909)
2

>  <HBD_Count> (909)
1

>  <Num_RotatableBonds> (909)
3

>  <Name> (909)
Phenacetin.cdx

$$$$
Esomeprazole sodium.cdx
csChFnd80/08181710342D

 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
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  4  7  1  0  0  0  0
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  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 13 14  1  6  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (910)
910

>  <Formula> (910)
C17H18N3NaO3S

>  <MolWeight> (910)
367.39789

>  <Item Name> (910)
Esomeprazole Sodium

>  <Catalog Number> (910)
S2233

>  <Synonyms> (910)
N/A

>  <Target> (910)
ATPase

>  <Form> (910)
Sodium salt

>  <URL> (910)
http://www.selleckchem.com/products/Esomeprazole-sodium-Nexium-I.V..html

>  <CAS Number> (910)
161796-78-7

>  <ALogP> (910)
3.008

>  <HBA_Count> (910)
5

>  <HBD_Count> (910)
0

>  <Num_RotatableBonds> (910)
5

>  <Name> (910)
Esomeprazole sodium.cdx

$$$$
Pioglitazone.cdx
csChFnd80/08181710342D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (911)
911

>  <Formula> (911)
C19H20N2O3S

>  <MolWeight> (911)
356.4387

>  <Item Name> (911)
Pioglitazone (Actos)

>  <Catalog Number> (911)
S2590

>  <Synonyms> (911)
N/A

>  <Target> (911)
PPAR

>  <Form> (911)
Free Base

>  <URL> (911)
http://www.selleckchem.com/products/pioglitazone-actos.html

>  <CAS Number> (911)
111025-46-8

>  <ALogP> (911)
3.907

>  <HBA_Count> (911)
4

>  <HBD_Count> (911)
1

>  <Num_RotatableBonds> (911)
7

>  <Name> (911)
Pioglitazone.cdx

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/08181710342D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (912)
912

>  <Formula> (912)
C22H25ClN2O8

>  <MolWeight> (912)
480.8955

>  <Item Name> (912)
Tetracycline hydrochloride

>  <Catalog Number> (912)
S2574

>  <Synonyms> (912)
N/A

>  <Target> (912)
Antifection

>  <Form> (912)
Hydrochloride

>  <URL> (912)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

>  <CAS Number> (912)
64-75-5

>  <ALogP> (912)
-0.513

>  <HBA_Count> (912)
3

>  <HBD_Count> (912)
4

>  <Num_RotatableBonds> (912)
2

>  <Name> (912)
Tetracycline hydrochloride.cdx

$$$$
Thiamphenicol.cdx
csChFnd80/08181710342D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (913)
913

>  <Formula> (913)
C12H15Cl2NO5S

>  <MolWeight> (913)
356.2222

>  <Item Name> (913)
Thiamphenicol (Thiophenicol)

>  <Catalog Number> (913)
S2583

>  <Synonyms> (913)
N/A

>  <Target> (913)
Antifection

>  <Form> (913)
Free Base

>  <URL> (913)
http://www.selleckchem.com/products/thiamphenicol-thiophenicol.html

>  <CAS Number> (913)
15318-45-3

>  <ALogP> (913)
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>  <Name> (913)
Thiamphenicol.cdx

$$$$
Tolfenamic acid.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (914)
914

>  <Formula> (914)
C14H12ClNO2

>  <MolWeight> (914)
261.70358

>  <Item Name> (914)
Tolfenamic acid

>  <Catalog Number> (914)
S1959

>  <Synonyms> (914)
N/A

>  <Target> (914)
COX

>  <Form> (914)
Free Base

>  <URL> (914)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (914)
13710-19-5

>  <ALogP> (914)
4.16

>  <HBA_Count> (914)
1

>  <HBD_Count> (914)
1

>  <Num_RotatableBonds> (914)
3

>  <Name> (914)
Tolfenamic acid.cdx

$$$$
Tolvaptan.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (915)
915

>  <Formula> (915)
C26H25ClN2O3

>  <MolWeight> (915)
448.9413

>  <Item Name> (915)
Tolvaptan (OPC-41061)

>  <Catalog Number> (915)
S2593

>  <Synonyms> (915)
Samsca

>  <Target> (915)
Estrogen/progestogen Receptor

>  <Form> (915)
Free Base

>  <URL> (915)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

>  <CAS Number> (915)
150683-30-0

>  <ALogP> (915)
5.127

>  <HBA_Count> (915)
2

>  <HBD_Count> (915)
2

>  <Num_RotatableBonds> (915)
3

>  <Name> (915)
Tolvaptan.cdx

$$$$
Zidovudine.cdx
csChFnd80/08181710342D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (916)
916

>  <Formula> (916)
C10H13N5O4

>  <MolWeight> (916)
267.24132

>  <Item Name> (916)
Zidovudine (Retrovir)

>  <Catalog Number> (916)
S2579

>  <Synonyms> (916)
azidothymidine

>  <Target> (916)
Reverse Transcriptase

>  <Form> (916)
Free Base

>  <URL> (916)
http://www.selleckchem.com/products/zidovudine-retrovir.html

>  <CAS Number> (916)
30516-87-1

>  <ALogP> (916)
0.064

>  <HBA_Count> (916)
4

>  <HBD_Count> (916)
2

>  <Num_RotatableBonds> (916)
3

>  <Name> (916)
Zidovudine.cdx

$$$$
10-DAB.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (917)
917

>  <Formula> (917)
C29H36O10

>  <MolWeight> (917)
544.59014

>  <Item Name> (917)
10-DAB (10-Deacetylbaccatin)

>  <Catalog Number> (917)
S2409

>  <Synonyms> (917)
N/A

>  <Target> (917)
Others

>  <Form> (917)
Free Base

>  <URL> (917)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

>  <CAS Number> (917)
32981-86-5

>  <ALogP> (917)
0.364

>  <HBA_Count> (917)
6

>  <HBD_Count> (917)
3

>  <Num_RotatableBonds> (917)
5

>  <Name> (917)
10-DAB.cdx

$$$$
Cephalomannine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (918)
918

>  <Formula> (918)
C45H53NO14

>  <MolWeight> (918)
831.90062

>  <Item Name> (918)
Cephalomannine

>  <Catalog Number> (918)
S2408

>  <Synonyms> (918)
N/A

>  <Target> (918)
Others

>  <Form> (918)
Free Base

>  <URL> (918)
http://www.selleckchem.com/products/cephalomannine.html

>  <CAS Number> (918)
71610-00-9

>  <ALogP> (918)
2.937

>  <HBA_Count> (918)
11

>  <HBD_Count> (918)
3

>  <Num_RotatableBonds> (918)
14

>  <Name> (918)
Cephalomannine.cdx

$$$$
Genipin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (919)
919

>  <Formula> (919)
C11H14O5

>  <MolWeight> (919)
226.22586

>  <Item Name> (919)
Genipin

>  <Catalog Number> (919)
S2412

>  <Synonyms> (919)
N/A

>  <Target> (919)
Others

>  <Form> (919)
Free Base

>  <URL> (919)
http://www.selleckchem.com/products/genipin.html

>  <CAS Number> (919)
6902-77-8

>  <ALogP> (919)
-0.319

>  <HBA_Count> (919)
3

>  <HBD_Count> (919)
1

>  <Num_RotatableBonds> (919)
3

>  <Name> (919)
Genipin.cdx

$$$$
Geniposide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (920)
920

>  <Formula> (920)
C17H24O10

>  <MolWeight> (920)
388.36646

>  <Item Name> (920)
Geniposide

>  <Catalog Number> (920)
S2411

>  <Synonyms> (920)
N/A

>  <Target> (920)
Others

>  <Form> (920)
Free Base

>  <URL> (920)
http://www.selleckchem.com/products/geniposide.html

>  <CAS Number> (920)
24512-63-8

>  <ALogP> (920)
-2.066

>  <HBA_Count> (920)
5

>  <HBD_Count> (920)
5

>  <Num_RotatableBonds> (920)
6

>  <Name> (920)
Geniposide.cdx

$$$$
Geniposidic acid.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (921)
921

>  <Formula> (921)
C16H22O10

>  <MolWeight> (921)
374.33988

>  <Item Name> (921)
Geniposidic acid

>  <Catalog Number> (921)
S2413

>  <Synonyms> (921)
N/A

>  <Target> (921)
Immunology & Inflammation related

>  <Form> (921)
Free Base

>  <URL> (921)
http://www.selleckchem.com/products/geniposidic-acid.html

>  <CAS Number> (921)
27741-01-1

>  <ALogP> (921)
-2.291

>  <HBA_Count> (921)
4

>  <HBD_Count> (921)
5

>  <Num_RotatableBonds> (921)
5

>  <Name> (921)
Geniposidic acid.cdx

$$$$
Gliclazide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (922)
922

>  <Formula> (922)
C15H21N3O3S

>  <MolWeight> (922)
323.41054

>  <Item Name> (922)
Gliclazide (Diamicron)

>  <Catalog Number> (922)
S2601

>  <Synonyms> (922)
N/A

>  <Target> (922)
Potassium Channel

>  <Form> (922)
Free Base

>  <URL> (922)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (922)
21187-98-4

>  <ALogP> (922)
1.905

>  <HBA_Count> (922)
3

>  <HBD_Count> (922)
2

>  <Num_RotatableBonds> (922)
3

>  <Name> (922)
Gliclazide.cdx

$$$$
Idebenone.cdx
csChFnd80/08181710342D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (923)
923

>  <Formula> (923)
C19H30O5

>  <MolWeight> (923)
338.4385

>  <Item Name> (923)
Idebenone

>  <Catalog Number> (923)
S2605

>  <Synonyms> (923)
N/A

>  <Target> (923)
ROS

>  <Form> (923)
Free Base

>  <URL> (923)
http://www.selleckchem.com/products/idebenone.html

>  <CAS Number> (923)
58186-27-9

>  <ALogP> (923)
3.836

>  <HBA_Count> (923)
4

>  <HBD_Count> (923)
1

>  <Num_RotatableBonds> (923)
12

>  <Name> (923)
Idebenone.cdx

$$$$
Paeoniflorin.cdx
csChFnd80/08181710342D

 36 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (924)
924

>  <Formula> (924)
C23H28O11

>  <MolWeight> (924)
480.46182

>  <Item Name> (924)
Paeoniflorin

>  <Catalog Number> (924)
S2410

>  <Synonyms> (924)
N/A

>  <Target> (924)
Others

>  <Form> (924)
Free Base

>  <URL> (924)
http://www.selleckchem.com/products/paeoniflorin.html

>  <CAS Number> (924)
23180-57-6

>  <ALogP> (924)
-1.283

>  <HBA_Count> (924)
6

>  <HBD_Count> (924)
4

>  <Num_RotatableBonds> (924)
7

>  <Name> (924)
Paeoniflorin.cdx

$$$$
Quinapril hydrochloride.cdx
csChFnd80/08181710342D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (925)
925

>  <Formula> (925)
C25H31ClN2O5

>  <MolWeight> (925)
474.97704

>  <Item Name> (925)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (925)
S2581

>  <Synonyms> (925)
N/A

>  <Target> (925)
RAAS

>  <Form> (925)
Hydrochloride

>  <URL> (925)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (925)
82586-55-8

>  <ALogP> (925)
1.038

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1

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>  <Name> (925)
Quinapril hydrochloride.cdx

$$$$
Scopine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (926)
926

>  <Formula> (926)
C8H13NO2

>  <MolWeight> (926)
155.19432

>  <Item Name> (926)
Scopine

>  <Catalog Number> (926)
S2545

>  <Synonyms> (926)
N/A

>  <Target> (926)
Adrenergic Receptor

>  <Form> (926)
Free Base

>  <URL> (926)
http://www.selleckchem.com/products/scopine.html

>  <CAS Number> (926)
498-45-3

>  <ALogP> (926)
-0.627

>  <HBA_Count> (926)
1

>  <HBD_Count> (926)
1

>  <Num_RotatableBonds> (926)
0

>  <Name> (926)
Scopine.cdx

$$$$
Atracurium besylate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (927)
927

>  <Formula> (927)
C65H82N2O18S2

>  <MolWeight> (927)
1243.47918

>  <Item Name> (927)
Atracurium besylate

>  <Catalog Number> (927)
S1832

>  <Synonyms> (927)
N/A

>  <Target> (927)
AChR

>  <Form> (927)
Dibesylate

>  <URL> (927)
http://www.selleckchem.com/products/atracurium-besylate.html

>  <CAS Number> (927)
64228-81-5

>  <ALogP> (927)
3.646

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12

>  <HBD_Count> (927)
0

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>  <Name> (927)
Atracurium besylate.cdx

$$$$
Captopril.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (928)
928

>  <Formula> (928)
C9H15NO3S

>  <MolWeight> (928)
217.2853

>  <Item Name> (928)
Captopril (Capoten)

>  <Catalog Number> (928)
S2051

>  <Synonyms> (928)
N/A

>  <Target> (928)
RAAS

>  <Form> (928)
Free Base

>  <URL> (928)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (928)
62571-86-2

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Captopril.cdx

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (929)
929

>  <Formula> (929)
C21H22ClN

>  <MolWeight> (929)
323.85908

>  <Item Name> (929)
Cyproheptadine hydrochloride (Periactin)

>  <Catalog Number> (929)
S2044

>  <Synonyms> (929)
N/A

>  <Target> (929)
Histamine Receptor

>  <Form> (929)
Hydrochloride

>  <URL> (929)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

>  <CAS Number> (929)
969-33-5

>  <ALogP> (929)
4.744

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0

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Cyproheptadine hydrochloride.cdx

$$$$
Cyproterone acetate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (930)
930

>  <Formula> (930)
C24H29ClO4

>  <MolWeight> (930)
416.93766

>  <Item Name> (930)
Cyproterone acetate

>  <Catalog Number> (930)
S2042

>  <Synonyms> (930)
N/A

>  <Target> (930)
Androgen Receptor/P450

>  <Form> (930)
Free Base

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

>  <CAS Number> (930)
427-51-0

>  <ALogP> (930)
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>  <Name> (930)
Cyproterone acetate.cdx

$$$$
Cytidine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (931)
931

>  <Formula> (931)
C9H13N3O5

>  <MolWeight> (931)
243.21662

>  <Item Name> (931)
Cytidine

>  <Catalog Number> (931)
S2053

>  <Synonyms> (931)
N/A

>  <Target> (931)
Others

>  <Form> (931)
Free Base

>  <URL> (931)
http://www.selleckchem.com/products/cytidine.html

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65-46-3

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>  <Name> (931)
Cytidine.cdx

$$$$
Doxifluridine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (932)
932

>  <Formula> (932)
C9H11FN2O5

>  <MolWeight> (932)
246.1924432

>  <Item Name> (932)
Doxifluridine

>  <Catalog Number> (932)
S2045

>  <Synonyms> (932)
N/A

>  <Target> (932)
Phosphorylase

>  <Form> (932)
Free Base

>  <URL> (932)
http://www.selleckchem.com/products/doxifluridine.html

>  <CAS Number> (932)
3094-09-5

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Doxifluridine.cdx

$$$$
Gimeracil.cdx
csChFnd80/08181710342D

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>  <Item Name> (933)
Gimeracil

>  <Catalog Number> (933)
S2055

>  <Synonyms> (933)
N/A

>  <Target> (933)
Dehydrogenase

>  <Form> (933)
Free Base

>  <URL> (933)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (933)
103766-25-2

>  <ALogP> (933)
-0.493

>  <HBA_Count> (933)
1

>  <HBD_Count> (933)
2

>  <Num_RotatableBonds> (933)
0

>  <Name> (933)
Gimeracil.cdx

$$$$
Lornoxicam.cdx
csChFnd80/08181710342D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 16 12  1  0  0  0  0
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 13 18  1  0  0  0  0
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 19  1  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (934)
934

>  <Formula> (934)
C13H10ClN3O4S2

>  <MolWeight> (934)
371.8192

>  <Item Name> (934)
Lornoxicam (Xefo)

>  <Catalog Number> (934)
S2047

>  <Synonyms> (934)
N/A

>  <Target> (934)
COX

>  <Form> (934)
Free Base

>  <URL> (934)
http://www.selleckchem.com/products/lornoxicam-xefo.html

>  <CAS Number> (934)
70374-39-9

>  <ALogP> (934)
0.913

>  <HBA_Count> (934)
4

>  <HBD_Count> (934)
2

>  <Num_RotatableBonds> (934)
2

>  <Name> (934)
Lornoxicam.cdx

$$$$
Memantine HCl.cdx
csChFnd80/08181710342D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (935)
935

>  <Formula> (935)
C12H22ClN

>  <MolWeight> (935)
215.76278

>  <Item Name> (935)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (935)
S2043

>  <Synonyms> (935)
N/A

>  <Target> (935)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (935)
Hydrochloride

>  <URL> (935)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (935)
41100-52-1

>  <ALogP> (935)
2.289

>  <HBA_Count> (935)
0

>  <HBD_Count> (935)
1

>  <Num_RotatableBonds> (935)
0

>  <Name> (935)
Memantine HCl.cdx

$$$$
Metoprolol tartrate.cdx
csChFnd80/08181710342D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9224    3.9659    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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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 31 36  1  0  0  0  0
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 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (936)
936

>  <Formula> (936)
C34H56N2O12

>  <MolWeight> (936)
684.81464

>  <Item Name> (936)
Metoprolol tartrate

>  <Catalog Number> (936)
S1856

>  <Synonyms> (936)
N/A

>  <Target> (936)
Adrenergic Receptor

>  <Form> (936)
Tartrate

>  <URL> (936)
http://www.selleckchem.com/products/metoprolol-tartrate.html

>  <CAS Number> (936)
392-17-7

>  <ALogP> (936)
-3.559

>  <HBA_Count> (936)
6

>  <HBD_Count> (936)
6

>  <Num_RotatableBonds> (936)
21

>  <Name> (936)
Metoprolol tartrate.cdx

$$$$
Nimesulide.cdx
csChFnd80/08181710342D

 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
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (937)
937

>  <Formula> (937)
C13H12N2O5S

>  <MolWeight> (937)
308.30978

>  <Item Name> (937)
Nimesulide

>  <Catalog Number> (937)
S2040

>  <Synonyms> (937)
N/A

>  <Target> (937)
COX

>  <Form> (937)
Free Base

>  <URL> (937)
http://www.selleckchem.com/products/nimesulide.html

>  <CAS Number> (937)
51803-78-2

>  <ALogP> (937)
2.195

>  <HBA_Count> (937)
3

>  <HBD_Count> (937)
1

>  <Num_RotatableBonds> (937)
5

>  <Name> (937)
Nimesulide.cdx

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/08181710342D

 26 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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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    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
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (938)
938

>  <Formula> (938)
C12H19NO10

>  <MolWeight> (938)
337.27996

>  <Item Name> (938)
Noradrenaline bitartrate monohydrate (Levoph

>  <Catalog Number> (938)
S2615

>  <Synonyms> (938)
N/A

>  <Target> (938)
Adrenergic Receptor

>  <Form> (938)
 bitartrate monohydrate

>  <URL> (938)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

>  <CAS Number> (938)
108341-18-0

>  <ALogP> (938)
-4.409

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>  <Name> (938)
Noradrenaline bitartrate.cdx

$$$$
Orphenadrine citrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (939)
939

>  <Formula> (939)
C24H31NO8

>  <MolWeight> (939)
461.50484

>  <Item Name> (939)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (939)
S2054

>  <Synonyms> (939)
N/A

>  <Target> (939)
AChR

>  <Form> (939)
Citrate

>  <URL> (939)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (939)
4682-36-4

>  <ALogP> (939)
-0.483

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>  <Name> (939)
Orphenadrine citrate.cdx

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (940)
940

>  <Formula> (940)
C22H28N2O11

>  <MolWeight> (940)
496.46452

>  <Item Name> (940)
Oxytetracycline dihydrate

>  <Catalog Number> (940)
S2052

>  <Synonyms> (940)
N/A

>  <Target> (940)
Others

>  <Form> (940)
Dihydrate

>  <URL> (940)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

>  <CAS Number> (940)
6153-64-6

>  <ALogP> (940)
-2.309

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>  <Name> (940)
Oxytetracycline dihydrate.cdx

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (941)
941

>  <Formula> (941)
C19H21ClN2O3S

>  <MolWeight> (941)
392.89964

>  <Item Name> (941)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (941)
S2046

>  <Synonyms> (941)
N/A

>  <Target> (941)
P450 (e.g. CYP17)

>  <Form> (941)
Hydrochloride

>  <URL> (941)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (941)
112529-15-4

>  <ALogP> (941)
4.289

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4

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1

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>  <Name> (941)
Pioglitazone hydrochloride.cdx

$$$$
Pramiracetam.cdx
csChFnd80/08181710342D

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   10.9339    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   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
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  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
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (942)
942

>  <Formula> (942)
C14H27N3O2

>  <MolWeight> (942)
269.38308

>  <Item Name> (942)
Pramiracetam

>  <Catalog Number> (942)
S2594

>  <Synonyms> (942)
N/A

>  <Target> (942)
Others

>  <Form> (942)
Free Base

>  <URL> (942)
http://www.selleckchem.com/products/pramiracetam.html

>  <CAS Number> (942)
68497-62-1

>  <ALogP> (942)
0.486

>  <HBA_Count> (942)
2

>  <HBD_Count> (942)
1

>  <Num_RotatableBonds> (942)
7

>  <Name> (942)
Pramiracetam.cdx

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/08181710342D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  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  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (943)
943

>  <Formula> (943)
C16H13Cl3N2OS

>  <MolWeight> (943)
387.71122

>  <Item Name> (943)
Tioconazole

>  <Catalog Number> (943)
S1910

>  <Synonyms> (943)
N/A

>  <Target> (943)
Antifection

>  <Form> (943)
Free Base

>  <URL> (943)
http://www.selleckchem.com/products/tioconazole.html

>  <CAS Number> (943)
65899-73-2

>  <ALogP> (943)
4.437

>  <HBA_Count> (943)
2

>  <HBD_Count> (943)
0

>  <Num_RotatableBonds> (943)
6

>  <Name> (943)
TZ-3 (tioconazole)cdx.cdx

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/08181710342D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
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  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (944)
944

>  <Formula> (944)
C13H21ClN6O4

>  <MolWeight> (944)
360.79664

>  <Item Name> (944)
Valaciclovir HCl

>  <Catalog Number> (944)
S1876

>  <Synonyms> (944)
N/A

>  <Target> (944)
Antifection

>  <Form> (944)
Hydrochloride

>  <URL> (944)
http://www.selleckchem.com/products/valaciclovir-hcl.html

>  <CAS Number> (944)
124832-27-5

>  <ALogP> (944)
-0.296

>  <HBA_Count> (944)
6

>  <HBD_Count> (944)
3

>  <Num_RotatableBonds> (944)
8

>  <Name> (944)
Valaciclovir hydrochloride.cdx

$$$$

csChFnd80/08181710342D

 75 80  0  0  0  0  0  0  0  0999 V2000
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GPR

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Hydrate

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csChFnd80/08181710342D

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946

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N/A

>  <Target> (946)
c-Met

>  <Form> (946)
Free Base

>  <URL> (946)
http://www.selleckchem.com/products/amg458.html

>  <CAS Number> (946)
913376-83-7

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>  <Name> (946)
AMG 458.cdx

$$$$
PHA-848125.cdx
csChFnd80/08181710342D

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947

>  <Formula> (947)
C25H32N8O

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460.57458

>  <Item Name> (947)
PHA-848125

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S2751

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N/A

>  <Target> (947)
CDK

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Free Base

>  <URL> (947)
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802539-81-7

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PHA-848125.cdx

$$$$
Acetylcholine chloride.cdx
csChFnd80/08181710342D

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948

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C7H16ClNO2

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>  <Item Name> (948)
Acetylcholine chloride

>  <Catalog Number> (948)
S1805

>  <Synonyms> (948)
N/A

>  <Form> (948)
Chloride

>  <URL> (948)
http://www.selleckchem.com/products/Acetylcholine-chloride.html

>  <CAS Number> (948)
60-31-1

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>  <Name> (948)
Acetylcholine chloride.cdx

$$$$
PENETREX (enoxacin).cdx
csChFnd80/08181710342D

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949

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C15H17FN4O3

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Enoxacin (Penetrex)

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S1756

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Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami

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Topoisomerase

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Free Base

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http://www.selleckchem.com/products/Enoxacin(Penetrex).html

>  <CAS Number> (949)
74011-58-8

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>  <Name> (949)
PENETREX (enoxacin).cdx

$$$$
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csChFnd80/08181710342D

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950

>  <Formula> (950)
C20H22O3

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310.38688

>  <Item Name> (950)
Avobenzone (Parsol 1789)

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>  <Target> (950)
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Free Base

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>  <CAS Number> (950)
70356-09-1

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4.538

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>  <Name> (950)
CAPITAL SOLEIL 15 (avobenzone ).cdx

$$$$
AT13387.cdx
csChFnd80/08181710342D

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>  <Formula> (951)
C24H31N3O3

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409.52124

>  <Item Name> (951)
Onalespib (AT13387)

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S1163

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N/A

>  <Target> (951)
HSP

>  <Form> (951)
Free Base

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>  <CAS Number> (951)
912999-49-6

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>  <Name> (951)
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952

>  <Formula> (952)
C27H25N5O2

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N/A

>  <Target> (952)
Raf

>  <Form> (952)
Free Base

>  <URL> (952)
http://www.selleckchem.com/products/az628.html

>  <CAS Number> (952)
878739-06-1

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AZ628.cdx

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953

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GSK-3

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N/A

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HSP

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Free Base

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888216-25-9

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Ganetespib(STA-9090).cdx

$$$$
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TGF-beta/Smad

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452342-67-5

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GW788388(1).cdx

$$$$
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EGFR, HER2

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M  END
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C25H30ClI2NO3

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681.77254

>  <Item Name> (961)
Amiodarone HCl

>  <Catalog Number> (961)
S1979

>  <Synonyms> (961)
N/A

>  <Target> (961)
Potassium Channel

>  <Form> (961)
Hydrochloride

>  <URL> (961)
http://www.selleckchem.com/products/amiodarone-hcl.html

>  <CAS Number> (961)
19774-82-4

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Amiodarone hydrochloride.cdx

$$$$
Pefloxacine mesylate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (962)
962

>  <Formula> (962)
C18H24FN3O6S

>  <MolWeight> (962)
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>  <Item Name> (962)
Pefloxacin mesylate

>  <Catalog Number> (962)
S1855

>  <Synonyms> (962)
N/A

>  <Target> (962)
Antifection

>  <Form> (962)
Mesylate

>  <URL> (962)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

>  <CAS Number> (962)
70458-95-6

>  <ALogP> (962)
-1.618

>  <HBA_Count> (962)
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>  <HBD_Count> (962)
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Pefloxacine mesylate.cdx

$$$$
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>  <Mol_ID> (963)
963

>  <Formula> (963)
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HSP

>  <Form> (963)
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>  <URL> (963)
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819812-04-9

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>  <Name> (963)
KW-2478.cdx

$$$$
3-Methyladenine.cdx
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>  <Mol_ID> (964)
964

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>  <Item Name> (964)
3-Methyladenine (3-MA)

>  <Catalog Number> (964)
S2767

>  <Synonyms> (964)
3-MA

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PI3K

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3-Methyladenine.cdx

$$$$
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BX-795.cdx

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M  END
>  <Mol_ID> (974)
974

>  <Formula> (974)
C24H25FO5S

>  <MolWeight> (974)
444.5157032

>  <Item Name> (974)
Canagliflozin

>  <Catalog Number> (974)
S2760

>  <Synonyms> (974)
N/A

>  <Target> (974)
SGLT

>  <Form> (974)
Free Base

>  <URL> (974)
http://www.selleckchem.com/products/canagliflozin.html

>  <CAS Number> (974)
842133-18-0

>  <ALogP> (974)
3.446

>  <HBA_Count> (974)
1

>  <HBD_Count> (974)
4

>  <Num_RotatableBonds> (974)
5

>  <Name> (974)
Canagliflozin.cdx

$$$$
CUDC-907.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (975)
975

>  <Formula> (975)
C23H24N8O4S

>  <MolWeight> (975)
508.55286

>  <Item Name> (975)
CUDC-907

>  <Catalog Number> (975)
S2759

>  <Synonyms> (975)
N/A

>  <Target> (975)
HDAC, PI3K

>  <Form> (975)
Free Base

>  <URL> (975)
http://www.selleckchem.com/products/cudc-907.html

>  <CAS Number> (975)
1339928-25-4

>  <ALogP> (975)
2.303

>  <HBA_Count> (975)
8

>  <HBD_Count> (975)
1

>  <Num_RotatableBonds> (975)
7

>  <Name> (975)
CUDC-907.cdx

$$$$

csChFnd80/08181710342D

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M  END
>  <Mol_ID> (976)
976

>  <Formula> (976)
C27H33FN6O7

>  <MolWeight> (976)
572.5853232

>  <Item Name> (976)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Catalog Number> (976)
S2769

>  <Synonyms> (976)
CHIR-258 Dilactic acid

>  <Target> (976)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (976)
Dilactic Acid

>  <URL> (976)
http://www.selleckchem.com/products/dovitinib.html

>  <CAS Number> (976)
852433-84-2

>  <ALogP> (976)
-2.038

>  <HBA_Count> (976)
4

>  <HBD_Count> (976)
5

>  <Num_RotatableBonds> (976)
4

$$$$
AST-1306.cdx
csChFnd80/08181710342D

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981

>  <Formula> (981)
C24H25N5O5S

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495.5508

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MK-2461

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S2774

>  <Synonyms> (981)
N/A

>  <Target> (981)
c-Met, FGFR, PDGFR

>  <Form> (981)
Free Base

>  <URL> (981)
http://www.selleckchem.com/products/mk-2461.html

>  <CAS Number> (981)
917879-39-1

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0.924

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6

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MK-2461.cdx

$$$$
Nocodazole.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (982)
982

>  <Formula> (982)
C14H11N3O3S

>  <MolWeight> (982)
301.32044

>  <Item Name> (982)
Nocodazole

>  <Catalog Number> (982)
S2775

>  <Synonyms> (982)
N/A

>  <Target> (982)
Microtubule Associated

>  <Form> (982)
Free Base

>  <URL> (982)
http://www.selleckchem.com/products/nocodazole.html

>  <CAS Number> (982)
31430-18-9

>  <ALogP> (982)
3.008

>  <HBA_Count> (982)
4

>  <HBD_Count> (982)
2

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>  <Name> (982)
Nocodazole.cdx

$$$$
CPI-613.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (983)
983

>  <Formula> (983)
C22H28O2S2

>  <MolWeight> (983)
388.58652

>  <Item Name> (983)
CPI-613

>  <Catalog Number> (983)
S2776

>  <Synonyms> (983)
N/A

>  <Target> (983)
Dehydrogenase

>  <Form> (983)
Free Base

>  <URL> (983)
http://www.selleckchem.com/products/cpi-613.html

>  <CAS Number> (983)
95809-78-2

>  <ALogP> (983)
5.63

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1

>  <HBD_Count> (983)
0

>  <Num_RotatableBonds> (983)
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>  <Name> (983)
CPI-613.cdx

$$$$
GW842166x.cdx
csChFnd80/08181710342D

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984

>  <Formula> (984)
C18H17Cl2F3N4O2

>  <MolWeight> (984)
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>  <Item Name> (984)
GW-842166X

>  <Catalog Number> (984)
S2778

>  <Synonyms> (984)
N/A

>  <Target> (984)
Cannabinoid Receptor

>  <Form> (984)
Free Base

>  <URL> (984)
http://www.selleckchem.com/products/gw-842166x.html

>  <CAS Number> (984)
666260-75-9

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>  <Name> (984)
GW842166x.cdx

$$$$
M344.cdx
csChFnd80/08181710342D

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985

>  <Formula> (985)
C16H25N3O3

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>  <Item Name> (985)
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S2779

>  <Synonyms> (985)
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>  <Target> (985)
HDAC

>  <Form> (985)
Free Base

>  <URL> (985)
http://www.selleckchem.com/products/m344.html

>  <CAS Number> (985)
251456-60-7

>  <ALogP> (985)
2.004

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>  <Mol_ID> (990)
990

>  <Formula> (990)
C19H17ClN2O3

>  <MolWeight> (990)
356.80288

>  <Item Name> (990)
Laquinimod (ABR-215062)

>  <Catalog Number> (990)
S2787

>  <Synonyms> (990)
N/A

>  <Target> (990)
Immunology & Inflammation related

>  <Form> (990)
Free Base

>  <URL> (990)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

>  <CAS Number> (990)
248281-84-7

>  <ALogP> (990)
2.884

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3

>  <Name> (990)
Laquinimod(ABR-215062).cdx

$$$$
CP-690550.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (991)
991

>  <Formula> (991)
C16H20N6O

>  <MolWeight> (991)
312.3696

>  <Item Name> (991)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (991)
S2789

>  <Synonyms> (991)
Tasocitinib

>  <Target> (991)
JAK

>  <Form> (991)
Free Base

>  <URL> (991)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (991)
477600-75-2

>  <ALogP> (991)
1.512

>  <HBA_Count> (991)
3

>  <HBD_Count> (991)
1

>  <Num_RotatableBonds> (991)
3

>  <Name> (991)
CP-690550.cdx

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/08181710342D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (992)
992

>  <Formula> (992)
C20H24N4O4

>  <MolWeight> (992)
384.42896

>  <Item Name> (992)
Istradefylline (KW-6002)

>  <Catalog Number> (992)
S2790

>  <Synonyms> (992)
N/A

>  <Target> (992)
Adenosine Receptor

>  <Form> (992)
Free Base

>  <URL> (992)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

>  <CAS Number> (992)
155270-99-8

>  <ALogP> (992)
2.957

>  <HBA_Count> (992)
5

>  <HBD_Count> (992)
0

>  <Num_RotatableBonds> (992)
6

>  <Name> (992)
Istradefylline (KW-6002).cdx

$$$$
Torcetrapib.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (993)
993

>  <Formula> (993)
C26H25F9N2O4

>  <MolWeight> (993)
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>  <Item Name> (993)
Torcetrapib (CP-529414)

>  <Catalog Number> (993)
S2792

>  <Synonyms> (993)
N/A

>  <Target> (993)
CETP

>  <Form> (993)
Free Base

>  <URL> (993)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

>  <CAS Number> (993)
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>  <ALogP> (993)
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>  <Name> (993)
Torcetrapib.cdx

$$$$
WP1066.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (994)
994

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C17H14BrN3O

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WP1066

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S2796

>  <Synonyms> (994)
N/A

>  <Target> (994)
JAK

>  <Form> (994)
Free Base

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http://www.selleckchem.com/products/wp1066.html

>  <CAS Number> (994)
857064-38-1

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WP1066.cdx

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/08181710342D

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995

>  <Formula> (995)
C14H24N2O3

>  <MolWeight> (995)
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>  <Item Name> (995)
Ciclopirox ethanolamine

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S3019

>  <Synonyms> (995)
N/A

>  <Target> (995)
ATPase

>  <Form> (995)
Ethanolamine

>  <URL> (995)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

>  <CAS Number> (995)
41621-49-2

>  <ALogP> (995)
1.302

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2

>  <Name> (995)
Ciclopirox ethanolamine.cdx

$$$$
Rimonabant.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (996)
996

>  <Formula> (996)
C22H21Cl3N4O

>  <MolWeight> (996)
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>  <Item Name> (996)
Rimonabant (SR141716)

>  <Catalog Number> (996)
S3021

>  <Synonyms> (996)
N/A

>  <Target> (996)
Cannabinoid Receptor

>  <Form> (996)
Free Base

>  <URL> (996)
http://www.selleckchem.com/products/rimonabant-sr141716.html

>  <CAS Number> (996)
168273-06-1

>  <ALogP> (996)
6.613

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4

>  <Name> (996)
Rimonabant.cdx

$$$$
Cabazitaxel.cdx
csChFnd80/08181710342D

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GluR

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VU 0357121.cdx

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Lonafarnib.cdx
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$$$$
Hydroxyecdysone.cdx
csChFnd80/08181710342D

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20-Hydroxyecdysone

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>  <Target> (1,005)
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csChFnd80/08181710342D

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Adrenergic Receptor

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Aromatase

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Free Base

>  <URL> (1,011)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

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125-84-8

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Aminoglutethimide .cdx

$$$$
Atazanavir Sulfate.cdx
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HIV Protease

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$$$$
AZD4547.cdx
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Pravastatin sodium

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Selektine

>  <Target> (1,023)
HMG-CoA Reductase

>  <Form> (1,023)
Free Base

>  <URL> (1,023)
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$$$$
Daunomycin HCL.cdx
csChFnd80/08181710342D

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C27H30ClNO10

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Daunorubicin HCl (Daunomycin HCl)

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N/A

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Telomerase

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Hydrochloride

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23541-50-6

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Daunomycin HCL.cdx

$$$$
NVP-TAE226.cdx
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FAK

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$$$$
JNJ1661010.cdx
csChFnd80/08181710342D

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FAAH

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$$$$
ML133 HCL.cdx
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E3 Ligase ,TNF-alpha

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M  END
>  <Mol_ID> (1,032)
1032

>  <Formula> (1,032)
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>  <MolWeight> (1,032)
372.54414

>  <Item Name> (1,032)
Finasteride

>  <Catalog Number> (1,032)
S1197

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
5-alpha Reductase

>  <Form> (1,032)
Free Base

>  <URL> (1,032)
http://www.selleckchem.com/products/Finasteride.html

>  <CAS Number> (1,032)
98319-26-7

>  <ALogP> (1,032)
3.174

>  <HBA_Count> (1,032)
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>  <HBD_Count> (1,032)
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2

>  <Name> (1,032)
Finasteride.cdx

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,033)
1033

>  <Formula> (1,033)
C22H35NO8

>  <MolWeight> (1,033)
441.5152

>  <Item Name> (1,033)
Bisoprolol fumarate

>  <Catalog Number> (1,033)
S1206

>  <Synonyms> (1,033)
Zebeta

>  <Target> (1,033)
Adrenergic Receptor

>  <Form> (1,033)
fumarate

>  <URL> (1,033)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

>  <CAS Number> (1,033)
104344-23-2

>  <ALogP> (1,033)
-0.635

>  <HBA_Count> (1,033)
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>  <HBD_Count> (1,033)
2

>  <Num_RotatableBonds> (1,033)
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>  <Name> (1,033)
Bisoprolol Fumarate.cdx

$$$$
Dacarbazine.cdx
csChFnd80/08181710342D

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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
1034

>  <Formula> (1,034)
C6H10N6O

>  <MolWeight> (1,034)
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>  <Item Name> (1,034)
Dacarbazine (DTIC-Dome)

>  <Catalog Number> (1,034)
S1221

>  <Synonyms> (1,034)
DTIC

>  <Target> (1,034)
DNA/RNA Synthesis

>  <Form> (1,034)
Free Base

>  <URL> (1,034)
http://www.selleckchem.com/products/Dacarbazine.html

>  <CAS Number> (1,034)
4342-03-4

>  <ALogP> (1,034)
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>  <HBA_Count> (1,034)
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>  <HBD_Count> (1,034)
2

>  <Num_RotatableBonds> (1,034)
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>  <Name> (1,034)
Dacarbazine.cdx

$$$$
Entecavir hydrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,035)
1035

>  <Formula> (1,035)
C12H17N5O4

>  <MolWeight> (1,035)
295.29448

>  <Item Name> (1,035)
Entecavir hydrate

>  <Catalog Number> (1,035)
S1252

>  <Synonyms> (1,035)
Baraclude

>  <Target> (1,035)
Reverse Transcriptase

>  <Form> (1,035)
Hydrate

>  <URL> (1,035)
http://www.selleckchem.com/products/Entecavir.html

>  <CAS Number> (1,035)
209216-23-9

>  <ALogP> (1,035)
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>  <HBA_Count> (1,035)
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>  <HBD_Count> (1,035)
4

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>  <Name> (1,035)
Entecavir hydrate.cdx

$$$$
Rufinamide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,036)
1036

>  <Formula> (1,036)
C10H8F2N4O

>  <MolWeight> (1,036)
238.1935264

>  <Item Name> (1,036)
Rufinamide (Banzel)

>  <Catalog Number> (1,036)
S1256

>  <Synonyms> (1,036)
Banzel

>  <Target> (1,036)
Sodium Channel

>  <Form> (1,036)
Free Base

>  <URL> (1,036)
http://www.selleckchem.com/products/Rufinamide.html

>  <CAS Number> (1,036)
106308-44-5

>  <ALogP> (1,036)
1.437

>  <HBA_Count> (1,036)
3

>  <HBD_Count> (1,036)
1

>  <Num_RotatableBonds> (1,036)
3

>  <Name> (1,036)
Rufinamide.cdx

$$$$
Acarbose.cdx
csChFnd80/08181710342D

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Acarbose

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Prandase, Precose, Glucobay, Bay-g 5421

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Free Base

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$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/08181710342D

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C14H22N2O

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Lidocaine (Alphacaine)

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Alphacaine, Xylocaine, lignocaine

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Histamine Receptor

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Free Base

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ALPHACAINE (lidocaine).cdx

$$$$

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1039

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C19H24BrNO5S2

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Tiotropium Bromide hydrate

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N/A

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AChR

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quaternary-N bromide salt&hydrate

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Tioxolone.cdx
csChFnd80/08181710342D

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Tioxolone

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N/A

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Carbonic Anhydrase

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$$$$
ADX47273.cdx
csChFnd80/08181710342D

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C20H17F2N3O2

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GluR

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$$$$
Betaxolol hydrochloride.cdx
csChFnd80/08181710342D

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Betaxolol hydrochloride (Betoptic)

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Lokren ,Kerlone

>  <Target> (1,042)
Adrenergic Receptor

>  <Form> (1,042)
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csChFnd80/08181710342D

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csChFnd80/08181710342D

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1048

>  <Formula> (1,048)
C14H15N3O5

>  <MolWeight> (1,048)
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>  <Item Name> (1,048)
Entacapone

>  <Catalog Number> (1,048)
S3147

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Histone Methyltransferase

>  <Form> (1,048)
Free Base

>  <URL> (1,048)
http://www.selleckchem.com/products/entacapone.html

>  <CAS Number> (1,048)
130929-57-6

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Entacapone.cdx

$$$$
Estradiol Valerate.cdx
csChFnd80/08181710342D

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1049

>  <Formula> (1,049)
C23H32O3

>  <MolWeight> (1,049)
356.49838

>  <Item Name> (1,049)
Estradiol valerate

>  <Catalog Number> (1,049)
S3149

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
Estrogen/progestogen Receptor

>  <Form> (1,049)
Free Base

>  <URL> (1,049)
http://www.selleckchem.com/products/estradiol-valerate.html

>  <CAS Number> (1,049)
979-32-8

>  <ALogP> (1,049)
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Estradiol Valerate.cdx

$$$$
Articaine hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,050)
1050

>  <Formula> (1,050)
C13H21ClN2O3S

>  <MolWeight> (1,050)
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>  <Item Name> (1,050)
Articaine HCl

>  <Catalog Number> (1,050)
S3150

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Others

>  <Form> (1,050)
Hydrochloride

>  <URL> (1,050)
http://www.selleckchem.com/products/articaine-hydrochloride.html

>  <CAS Number> (1,050)
23964-57-0

>  <ALogP> (1,050)
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Articaine hydrochloride.cdx

$$$$
Gliquidone.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,051)
1051

>  <Formula> (1,051)
C27H33N3O6S

>  <MolWeight> (1,051)
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>  <Item Name> (1,051)
Gliquidone

>  <Catalog Number> (1,051)
S3151

>  <Synonyms> (1,051)
Glurenorm

>  <Target> (1,051)
Potassium Channel

>  <Form> (1,051)
Free Base

>  <URL> (1,051)
http://www.selleckchem.com/products/gliquidone.html

>  <CAS Number> (1,051)
33342-05-1

>  <ALogP> (1,051)
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>  <Name> (1,051)
Gliquidone.cdx

$$$$
Butenafine Hydrochloride.cdx
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Mepivacaine HCl

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Sodium Channel

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HCl

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Mepivacaine hydrochloride.cdx

$$$$
Tylosin tartrate.cdx
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>  <Formula> (1,054)
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$$$$
Benztropine mesylate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,055)
1055

>  <Formula> (1,055)
C22H29NO4S

>  <MolWeight> (1,055)
403.53496

>  <Item Name> (1,055)
Benztropine mesylate

>  <Catalog Number> (1,055)
S3163

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Histamine Receptor

>  <Form> (1,055)
Mesylate

>  <URL> (1,055)
http://www.selleckchem.com/products/benztropine-mesylate.html

>  <CAS Number> (1,055)
132-17-2

>  <ALogP> (1,055)
3.461

>  <HBA_Count> (1,055)
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>  <HBD_Count> (1,055)
0

>  <Num_RotatableBonds> (1,055)
4

>  <Name> (1,055)
Benztropine mesylate.cdx

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/08181710342D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1056

>  <Formula> (1,056)
C8H14Cl2N2

>  <MolWeight> (1,056)
209.11616

>  <Item Name> (1,056)
Betahistine 2HCl

>  <Catalog Number> (1,056)
S3176

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Histamine Receptor

>  <Form> (1,056)
2HCl

>  <URL> (1,056)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

>  <CAS Number> (1,056)
5579-84-0

>  <ALogP> (1,056)
1.444

>  <HBA_Count> (1,056)
1

>  <HBD_Count> (1,056)
1

>  <Num_RotatableBonds> (1,056)
3

>  <Name> (1,056)
Betahistine dihydrochloride.cdx

$$$$
Brinzolamide.cdx
csChFnd80/08181710342D

 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
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  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
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  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,057)
1057

>  <Formula> (1,057)
C12H21N3O5S3

>  <MolWeight> (1,057)
383.50724

>  <Item Name> (1,057)
Brinzolamide

>  <Catalog Number> (1,057)
S3178

>  <Synonyms> (1,057)
Azopt

>  <Target> (1,057)
Carbonic Anhydrase

>  <Form> (1,057)
Free Base

>  <URL> (1,057)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (1,057)
138890-62-7

>  <ALogP> (1,057)
-0.772

>  <HBA_Count> (1,057)
5

>  <HBD_Count> (1,057)
2

>  <Num_RotatableBonds> (1,057)
7

>  <Name> (1,057)
Brinzolamide.cdx

$$$$
Carbenicillin disodium.cdx
csChFnd80/08181710342D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7413    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,058)
1058

>  <Formula> (1,058)
C17H16N2Na2O6S

>  <MolWeight> (1,058)
422.36328

>  <Item Name> (1,058)
Carbenicillin disodium

>  <Catalog Number> (1,058)
S3179

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
Antifection

>  <Form> (1,058)
Disodium

>  <URL> (1,058)
http://www.selleckchem.com/products/carbenicillin-disodium.html

>  <CAS Number> (1,058)
4800-94-6

>  <ALogP> (1,058)
-2.218

>  <HBA_Count> (1,058)
2

>  <HBD_Count> (1,058)
1

>  <Num_RotatableBonds> (1,058)
5

>  <Name> (1,058)
Carbenicillin disodium.cdx

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/08181710342D

 28 30  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
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 10 11  1  0  0  0  0
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 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,059)
1059

>  <Formula> (1,059)
C22H27BrN2O2S

>  <MolWeight> (1,059)
463.43098

>  <Item Name> (1,059)
Eletriptan HBr

>  <Catalog Number> (1,059)
S3180

>  <Synonyms> (1,059)
N/A

>  <Target> (1,059)
5-HT Receptor

>  <Form> (1,059)
HBr

>  <URL> (1,059)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (1,059)
177834-92-3

>  <ALogP> (1,059)
4.929

>  <HBA_Count> (1,059)
2

>  <HBD_Count> (1,059)
1

>  <Num_RotatableBonds> (1,059)
6

>  <Name> (1,059)
Eletriptan hydrobromide.cdx

$$$$
Flumequine.cdx
csChFnd80/08181710342D

 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
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C14H12FNO3

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Flumequine

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N/A

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Topoisomerase

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Free Base

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42835-25-6

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Azlocillin sodium salt.cdx
csChFnd80/08181710342D

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C20H23N5NaO6S

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Azlocillin sodium salt

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Sodium Salt

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37091-65-9

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Azlocillin sodium salt.cdx

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csChFnd80/08181710342D

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C21H26Cl2F3N3S

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Trifluoperazine 2HCl

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Dopamine Receptor

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440-17-5

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Trifluoperazine dihydrochloride.cdx

$$$$
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csChFnd80/08181710342D

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C15H24ClNO

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Meptazinol HCl

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Opioid Receptor

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Meptazinol hydrochloride.cdx

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Adrenalone hydrochloride.cdx
csChFnd80/08181710342D

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csChFnd80/08181710342D

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C22H19ClN6O2S

>  <MolWeight> (1,069)
466.94326

>  <Item Name> (1,069)
Varlitinib

>  <Catalog Number> (1,069)
S2755

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
EGFR

>  <Form> (1,069)
Free Base

>  <URL> (1,069)
http://www.selleckchem.com/products/arry334543.html

>  <CAS Number> (1,069)
845272-21-1

>  <ALogP> (1,069)
4.577

>  <HBA_Count> (1,069)
6

>  <HBD_Count> (1,069)
2

>  <Num_RotatableBonds> (1,069)
7

>  <Name> (1,069)
Varlitinib(ARRY-334543).cdx

$$$$
Xylazine HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,070)
1070

>  <Formula> (1,070)
C12H17ClN2S

>  <MolWeight> (1,070)
256.79478

>  <Item Name> (1,070)
Xylazine HCl

>  <Catalog Number> (1,070)
S2516

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
Adrenergic Receptor

>  <Form> (1,070)
Hydrochloride

>  <URL> (1,070)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (1,070)
23076-35-9

>  <ALogP> (1,070)
3.647

>  <HBA_Count> (1,070)
1

>  <HBD_Count> (1,070)
1

>  <Num_RotatableBonds> (1,070)
2

>  <Name> (1,070)
Xylazine HCl.cdx

$$$$
Catharanthine.cdx
csChFnd80/08181710342D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,071)
1071

>  <Formula> (1,071)
C21H24N2O2

>  <MolWeight> (1,071)
336.42746

>  <Item Name> (1,071)
Catharanthine

>  <Catalog Number> (1,071)
S3202

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
AChR

>  <Form> (1,071)
Free Base

>  <URL> (1,071)
http://www.selleckchem.com/products/catharanthine.html

>  <CAS Number> (1,071)
2468-21-5

>  <ALogP> (1,071)
3.877

>  <HBA_Count> (1,071)
2

>  <HBD_Count> (1,071)
1

>  <Num_RotatableBonds> (1,071)
3

>  <Name> (1,071)
Catharanthine.cdx

$$$$
Fexofenadine HCl.cdx
csChFnd80/08181710342D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,072)
1072

>  <Formula> (1,072)
C32H40ClNO4

>  <MolWeight> (1,072)
538.1173

>  <Item Name> (1,072)
Fexofenadine HCl

>  <Catalog Number> (1,072)
S3208

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
Histamine Receptor

>  <Form> (1,072)
HCl

>  <URL> (1,072)
http://www.selleckchem.com/products/fexofenadine-hcl.html

>  <CAS Number> (1,072)
153439-40-8

>  <ALogP> (1,072)
2.989

>  <HBA_Count> (1,072)
1

>  <HBD_Count> (1,072)
1

>  <Num_RotatableBonds> (1,072)
10

>  <Name> (1,072)
Fexofenadine HCl.cdx

$$$$
Amidopyrine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,073)
1073

>  <Formula> (1,073)
C13H17N3O

>  <MolWeight> (1,073)
231.29358

>  <Item Name> (1,073)
Amidopyrine

>  <Catalog Number> (1,073)
S3209

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
Others

>  <Form> (1,073)
Free Base

>  <URL> (1,073)
http://www.selleckchem.com/products/amidopyrine.html

>  <CAS Number> (1,073)
58-15-1

>  <ALogP> (1,073)
0.989

>  <HBA_Count> (1,073)
1

>  <HBD_Count> (1,073)
0

>  <Num_RotatableBonds> (1,073)
2

>  <Name> (1,073)
Amidopyrine.cdx

$$$$
Moclobemide.cdx
csChFnd80/08181710342D

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$$$$
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COX

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N/A

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RAAS

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Azilsartan.cdx

$$$$
Cinepazide maleate.cdx
csChFnd80/08181710342D

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>  <Target> (1,081)
Calcium Channel

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>  <URL> (1,081)
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JAK, EGFR

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5-HT Receptor

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$$$$
Alverine citrate.cdx
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Alverine citrate.cdx

$$$$
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csChFnd80/08181710342D

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Calcium Channel

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Azelnidipine.cdx

$$$$
Solifenacin succinate.cdx
csChFnd80/08181710342D

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AChR

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Forskolin.cdx
csChFnd80/08181710342D

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Coleonol

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cAMP

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Free Base

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66575-29-9

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Forskolin.cdx

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/08181710342D

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>  <Formula> (1,101)
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>  <Item Name> (1,101)
Chlorhexidine HCl

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S3067

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
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>  <Form> (1,101)
HCl

>  <URL> (1,101)
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>  <CAS Number> (1,101)
3697-42-5

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Chlorhexidine Hydrochloride.cdx

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/08181710342D

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>  <Formula> (1,102)
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Diclofenac Diethylamine

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>  <Target> (1,102)
COX

>  <Form> (1,102)
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>  <URL> (1,102)
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>  <CAS Number> (1,102)
78213-16-8

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Diclofenac Diethylamine.cdx

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csChFnd80/08181710342D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,103)
1103

>  <Formula> (1,103)
C14H10Cl2KNO2

>  <MolWeight> (1,103)
334.239

>  <Item Name> (1,103)
Diclofenac Potassium

>  <Catalog Number> (1,103)
S3062

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
Immunology & Inflammation related

>  <Form> (1,103)
Potassium

>  <URL> (1,103)
http://www.selleckchem.com/products/diclofenac-potassium.html

>  <CAS Number> (1,103)
15307-81-0

>  <ALogP> (1,103)
2.899

>  <HBA_Count> (1,103)
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>  <HBD_Count> (1,103)
1

>  <Num_RotatableBonds> (1,103)
4

>  <Name> (1,103)
CATAFLAM (diclofenac potassium).cdx

$$$$
Epinephrine HCl.cdx
csChFnd80/08181710342D

 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
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    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,104)
1104

>  <Formula> (1,104)
C9H14ClNO3

>  <MolWeight> (1,104)
219.66536

>  <Item Name> (1,104)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (1,104)
S3061

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
Adrenergic Receptor

>  <Form> (1,104)
HCl

>  <URL> (1,104)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

>  <CAS Number> (1,104)
55-31-2

>  <ALogP> (1,104)
0.754

>  <HBA_Count> (1,104)
0

>  <HBD_Count> (1,104)
4

>  <Num_RotatableBonds> (1,104)
3

>  <Name> (1,104)
Epinephrine HCl.cdx

$$$$
Inosine.cdx
csChFnd80/08181710342D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,105)
1105

>  <Formula> (1,105)
C10H12N4O5

>  <MolWeight> (1,105)
268.22608

>  <Item Name> (1,105)
Inosine

>  <Catalog Number> (1,105)
S2442

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
Others

>  <Form> (1,105)
Free Base

>  <URL> (1,105)
http://www.selleckchem.com/products/inosine.html

>  <CAS Number> (1,105)
58-63-9

>  <ALogP> (1,105)
-2.249

>  <HBA_Count> (1,105)
4

>  <HBD_Count> (1,105)
4

>  <Num_RotatableBonds> (1,105)
2

>  <Name> (1,105)
Inosine.cdx

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/08181710342D

 38 41  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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 16 30  1  1  0  0  0
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 33 34  1  0  0  0  0
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 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,106)
1106

>  <Formula> (1,106)
C28H37ClO7

>  <MolWeight> (1,106)
521.04218

>  <Item Name> (1,106)
Beclomethasone dipropionate

>  <Catalog Number> (1,106)
S3078

>  <Synonyms> (1,106)
Beclometasone dipropionate

>  <Target> (1,106)
Glucocorticoid Receptor

>  <Form> (1,106)
Free Base

>  <URL> (1,106)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

>  <CAS Number> (1,106)
5534-09-8

>  <ALogP> (1,106)
4.064

>  <HBA_Count> (1,106)
6

>  <HBD_Count> (1,106)
1

>  <Num_RotatableBonds> (1,106)
8

>  <Name> (1,106)
Beclomethasone dipropionate.cdx

$$$$
Naloxone HCL.cdx
csChFnd80/08181710342D

 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
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    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,107)
1107

>  <Formula> (1,107)
C19H22ClNO4

>  <MolWeight> (1,107)
363.83528

>  <Item Name> (1,107)
Naloxone HCl

>  <Catalog Number> (1,107)
S3066

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
Opioid Receptor

>  <Form> (1,107)
HCl

>  <URL> (1,107)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (1,107)
357-08-4

>  <ALogP> (1,107)
1.835

>  <HBA_Count> (1,107)
2

>  <HBD_Count> (1,107)
1

>  <Num_RotatableBonds> (1,107)
2

>  <Name> (1,107)
Naloxone HCL.cdx

$$$$
Pircetam.cdx
csChFnd80/08181710342D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,108)
1108

>  <Formula> (1,108)
C6H10N2O2

>  <MolWeight> (1,108)
142.1558

>  <Item Name> (1,108)
Piracetam

>  <Catalog Number> (1,108)
S3070

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
GluR

>  <Form> (1,108)
Free Base

>  <URL> (1,108)
http://www.selleckchem.com/products/piracetam.html

>  <CAS Number> (1,108)
7491-74-9

>  <ALogP> (1,108)
-1.312

>  <HBA_Count> (1,108)
2

>  <HBD_Count> (1,108)
1

>  <Num_RotatableBonds> (1,108)
2

>  <Name> (1,108)
Pircetam.cdx

$$$$
Vanillin.cdx
csChFnd80/08181710342D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    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
    3.6373    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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  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
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,109)
1109

>  <Formula> (1,109)
C8H8O3

>  <MolWeight> (1,109)
152.14732

>  <Item Name> (1,109)
Vanillin

>  <Catalog Number> (1,109)
S3071

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
Others

>  <Form> (1,109)
Free Base

>  <URL> (1,109)
http://www.selleckchem.com/products/vanillin.html

>  <CAS Number> (1,109)
121-33-5

>  <ALogP> (1,109)
1.33

>  <HBA_Count> (1,109)
2

>  <HBD_Count> (1,109)
1

>  <Num_RotatableBonds> (1,109)
2

>  <Name> (1,109)
Vanillin.cdx

$$$$
Dexmedetomidine.cdx
csChFnd80/08181710342D

 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
    7.0613    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.8488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    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
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,110)
1110

>  <Formula> (1,110)
C13H16N2

>  <MolWeight> (1,110)
200.27954

>  <Item Name> (1,110)
Dexmedetomidine

>  <Catalog Number> (1,110)
S3075

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
Adrenergic Receptor

>  <Form> (1,110)
Free Base

>  <URL> (1,110)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (1,110)
113775-47-6

>  <ALogP> (1,110)
2.996

>  <HBA_Count> (1,110)
1

>  <HBD_Count> (1,110)
1

>  <Num_RotatableBonds> (1,110)
2

>  <Name> (1,110)
Dexmedetomidine.cdx

$$$$
Foscarnet Sodium.cdx
csChFnd80/08181710342D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,111)
1111

>  <Formula> (1,111)
CNa3O5P

>  <MolWeight> (1,111)
191.950771

>  <Item Name> (1,111)
Foscarnet Sodium

>  <Catalog Number> (1,111)
S3076

>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
Reverse Transcriptase

>  <Form> (1,111)
Sodium

>  <URL> (1,111)
http://www.selleckchem.com/products/foscarnet-sodium.html

>  <CAS Number> (1,111)
63585-09-1
63585-09-1

>  <ALogP> (1,111)
-4.033

>  <HBA_Count> (1,111)
0

>  <HBD_Count> (1,111)
0

>  <Num_RotatableBonds> (1,111)
1

>  <Name> (1,111)
Foscarnet Sodium.cdx

$$$$
Acesulfame potassium.cdx
csChFnd80/08181710342D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   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
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,112)
1112

>  <Formula> (1,112)
C4H5KNO4S

>  <MolWeight> (1,112)
202.2501

>  <Item Name> (1,112)
Acesulfame Potassium

>  <Catalog Number> (1,112)
S2884

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Others

>  <Form> (1,112)
Potassium Salt

>  <URL> (1,112)
http://www.selleckchem.com/products/acesulfame-potassium.html

>  <CAS Number> (1,112)
55589-62-3

>  <ALogP> (1,112)
-0.858

>  <HBA_Count> (1,112)
2

>  <HBD_Count> (1,112)
1

>  <Num_RotatableBonds> (1,112)
0

>  <Name> (1,112)
Acesulfame potassium.cdx

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/08181710342D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   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  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,113)
1113

>  <Formula> (1,113)
C9H10O3

>  <MolWeight> (1,113)
166.1739

>  <Item Name> (1,113)
Apocynin (Acetovanillone)

>  <Catalog Number> (1,113)
S2425

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
NADPH oxidase

>  <Form> (1,113)
Free Base

>  <URL> (1,113)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

>  <CAS Number> (1,113)
498-02-2

>  <ALogP> (1,113)
1.311

>  <HBA_Count> (1,113)
2

>  <HBD_Count> (1,113)
1

>  <Num_RotatableBonds> (1,113)
2

>  <Name> (1,113)
Apocynin (acetovanillone).cdx

$$$$
Gambogic acid.cdx
csChFnd80/08181710342D

 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
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    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  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
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 21 27  1  0  0  0  0
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 28 31  1  0  0  0  0
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 31 34  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 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
 41 44  1  0  0  0  0
  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> (1,114)
1114

>  <Formula> (1,114)
C38H44O8

>  <MolWeight> (1,114)
628.75116

>  <Item Name> (1,114)
Gambogic Acid

>  <Catalog Number> (1,114)
S2448

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
Bcl-2,Caspase

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Free Base

>  <URL> (1,114)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (1,114)
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$$$$
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csChFnd80/08181710342D

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Antifection

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95233-18-4

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atovaquone (atavaquone, Mepron).cdx

$$$$
etravirine (TMC125).cdx
csChFnd80/08181710342D

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N/A

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Reverse Transcriptase

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>  <URL> (1,116)
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etravirine (TMC125).cdx

$$$$
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csChFnd80/08181710342D

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Carbonic Anhydrase

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$$$$
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$$$$
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M  END
>  <Mol_ID> (1,123)
1123

>  <Formula> (1,123)
C10H13N5O5

>  <MolWeight> (1,123)
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>  <Item Name> (1,123)
Guanosine

>  <Catalog Number> (1,123)
S2439

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
Others

>  <Form> (1,123)
Free base

>  <URL> (1,123)
http://www.selleckchem.com/products/guanosine.html

>  <CAS Number> (1,123)
118-00-3

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5

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Guanosine.cdx

$$$$
Ambroxol HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,124)
1124

>  <Formula> (1,124)
C13H19Br2ClN2O

>  <MolWeight> (1,124)
414.56376

>  <Item Name> (1,124)
Ambroxol HCl

>  <Catalog Number> (1,124)
S3064

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
Sodium Channel

>  <Form> (1,124)
Hydrochloride

>  <URL> (1,124)
http://www.selleckchem.com/products/ambroxol-hcl.html

>  <CAS Number> (1,124)
23828-92-4

>  <ALogP> (1,124)
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>  <Name> (1,124)
Ambroxol HCl.cdx

$$$$
PHA-767491.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,125)
1125

>  <Formula> (1,125)
C12H12ClN3O

>  <MolWeight> (1,125)
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PHA-767491

>  <Catalog Number> (1,125)
S2742

>  <Synonyms> (1,125)
N/A
CAY1057

>  <Target> (1,125)
CDK

>  <Form> (1,125)
hydrochloride

>  <URL> (1,125)
http://www.selleckchem.com/products/pha-767491.html
767491.html

>  <CAS Number> (1,125)
942425-68-5

>  <ALogP> (1,125)
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PHA-767491.cdx

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/08181710342D

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M  END
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1126

>  <Formula> (1,126)
C20H19NO4

>  <MolWeight> (1,126)
337.36916

>  <Item Name> (1,126)
(-)-MK 801 maleate

>  <Catalog Number> (1,126)
S2857

>  <Synonyms> (1,126)
C13737

>  <Target> (1,126)
NMDA

>  <Form> (1,126)
maleate

>  <URL> (1,126)
http://www.selleckchem.com/products/dizocilpine-mk-801.html

>  <CAS Number> (1,126)
121917-57-5

>  <ALogP> (1,126)
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>  <HBA_Count> (1,126)
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>  <HBD_Count> (1,126)
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>  <Num_RotatableBonds> (1,126)
2

>  <Name> (1,126)
(-)-MK 801 maleate.cdx

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,127)
1127

>  <Formula> (1,127)
C16H32Br2N2

>  <MolWeight> (1,127)
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>  <Item Name> (1,127)
IEM 1754 dihydrobroMide

>  <Catalog Number> (1,127)
S2860

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
5-HT Receptor

>  <Form> (1,127)
DihydrobroMide

>  <URL> (1,127)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

>  <CAS Number> (1,127)
162831-31-4

>  <ALogP> (1,127)
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>  <HBD_Count> (1,127)
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>  <Name> (1,127)
IEM 1754 dihydrobroMide.cdx

$$$$
A 205804.cdx
csChFnd80/08181710342D

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COX

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JNJ 7777120

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Histamine Receptor

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Free Base

>  <URL> (1,147)
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JNJ7777120.cdx

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csChFnd80/08181710342D

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ABILIFY (aripiprazole).cdx
csChFnd80/08181710342D

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C23H27Cl2N3O2

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Aripiprazole (Abilify)

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ABILIFY (aripiprazole).cdx

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/08181710342D

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>  <Formula> (1,150)
C18H20ClNOS

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>  <Item Name> (1,150)
Duloxetine HCl (Cymbalta)

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>  <Synonyms> (1,150)
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>  <Target> (1,150)
5-HT Receptor

>  <Form> (1,150)
HCl

>  <URL> (1,150)
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$$$$
Almotriptan malate.cdx
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M  END
>  <Mol_ID> (1,151)
1151

>  <Formula> (1,151)
C21H31N3O7S

>  <MolWeight> (1,151)
469.55174

>  <Item Name> (1,151)
Almotriptan malate (Axert)

>  <Catalog Number> (1,151)
S2096

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
5-HT Receptor

>  <Form> (1,151)
Malate

>  <URL> (1,151)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (1,151)
181183-52-8

>  <ALogP> (1,151)
-1.943

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>  <HBD_Count> (1,151)
2

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>  <Name> (1,151)
Almotriptan malate.cdx

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,152)
1152

>  <Formula> (1,152)
C19H21ClFNO3

>  <MolWeight> (1,152)
365.8263432

>  <Item Name> (1,152)
Paroxetine HCl

>  <Catalog Number> (1,152)
S3005

>  <Synonyms> (1,152)
N/A

>  <Target> (1,152)
5-HT Receptor

>  <Form> (1,152)
Hydrochloride

>  <URL> (1,152)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (1,152)
78246-49-8

>  <ALogP> (1,152)
3.611

>  <HBA_Count> (1,152)
3

>  <HBD_Count> (1,152)
1

>  <Num_RotatableBonds> (1,152)
4

>  <Name> (1,152)
Paroxetine hydrochloride.cdx

$$$$
Terazosin hydrochloride.cdx
csChFnd80/08181710342D

 31 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,153)
1153

>  <Formula> (1,153)
C19H30ClN5O6

>  <MolWeight> (1,153)
459.9244

>  <Item Name> (1,153)
Terazosin HCl Dihydrate

>  <Catalog Number> (1,153)
S2059

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
Adrenergic Receptor

>  <Form> (1,153)
HCl & Dihydrate

>  <URL> (1,153)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (1,153)
70024-40-7

>  <ALogP> (1,153)
1.348

>  <HBA_Count> (1,153)
6

>  <HBD_Count> (1,153)
1

>  <Num_RotatableBonds> (1,153)
4

>  <Name> (1,153)
Terazosin hydrochloride.cdx

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/08181710342D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,154)
1154

>  <Formula> (1,154)
C27H37ClN2O5

>  <MolWeight> (1,154)
505.04608

>  <Item Name> (1,154)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (1,154)
S2086

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
Adrenergic Receptor

>  <Form> (1,154)
HCl

>  <URL> (1,154)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (1,154)
148849-67-6

>  <ALogP> (1,154)
3.753

>  <HBA_Count> (1,154)
5

>  <HBD_Count> (1,154)
0

>  <Num_RotatableBonds> (1,154)
10

>  <Name> (1,154)
Ivabradine hydrocloride.cdx

$$$$
Betaxolol.cdx
csChFnd80/08181710342D

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Adrenergic Receptor

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Detomidine hydrochloride.cdx
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Detomidine HCl

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N/A

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Adrenergic Receptor

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HCl

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http://www.selleckchem.com/products/detomidine-hcl.html

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90038-01-0

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Detomidine hydrochloride.cdx

$$$$
Cisatracurium besylate.cdx
csChFnd80/08181710342D

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Cisatracurium besylate (Nimbex)

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96946-42-8

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Cisatracurium besylate.cdx

$$$$
Levosulpiride.cdx
csChFnd80/08181710342D

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Dopamine Receptor

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>  <URL> (1,175)
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$$$$
Melatonin.cdx
csChFnd80/08181710342D

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C13H16N2O2

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Melatonex

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Free Base

>  <URL> (1,176)
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Melatonin.cdx

$$$$
Felbamate.cdx
csChFnd80/08181710342D

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1177

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C11H14N2O4

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Felbamate

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S1330

>  <Synonyms> (1,177)
Felbatol

>  <Target> (1,177)
NMDAR

>  <Form> (1,177)
Free Base

>  <URL> (1,177)
http://www.selleckchem.com/products/Felbamate.html

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25451-15-4

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Felbamate.cdx

$$$$
Fluvoxamine maleate.cdx
csChFnd80/08181710342D

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>  <Formula> (1,178)
C19H25F3N2O6

>  <MolWeight> (1,178)
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Fluvoxamine maleate

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Luvox

>  <Target> (1,178)
5-HT Receptor

>  <Form> (1,178)
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>  <URL> (1,178)
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>  <CAS Number> (1,178)
61718-82-9

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$$$$
Oxcarbazepine.cdx
csChFnd80/08181710342D

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1179

>  <Formula> (1,179)
C15H12N2O2

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Trileptal

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Sodium Channel

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Free Base

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28721-07-5

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Oxcarbazepine.cdx

$$$$
H-89.cdx
csChFnd80/08181710342D

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H 89 2HCl

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S6 Kinase

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H-89.cdx

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/08181710342D

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>  <Formula> (1,181)
C8H8Cl3N3O4S2

>  <MolWeight> (1,181)
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>  <Item Name> (1,181)
Trichlormethiazide (Achletin)

>  <Catalog Number> (1,181)
S1667

>  <Synonyms> (1,181)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (1,181)
Others

>  <Form> (1,181)
Free Base

>  <URL> (1,181)
http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

>  <CAS Number> (1,181)
133-67-5

>  <ALogP> (1,181)
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NAQUIVAL (trichlormethiazide).cdx

$$$$
PROFENAL (suprofen).cdx
csChFnd80/08181710342D

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1182

>  <Formula> (1,182)
C14H12O3S

>  <MolWeight> (1,182)
260.30828

>  <Item Name> (1,182)
Suprofen (Profenal)

>  <Catalog Number> (1,182)
S1761

>  <Synonyms> (1,182)
Profenal, Topalgic, Suprol

>  <Target> (1,182)
COX

>  <Form> (1,182)
Free Base

>  <URL> (1,182)
http://www.selleckchem.com/products/Suprofen(Profenal).html

>  <CAS Number> (1,182)
40828-46-4

>  <ALogP> (1,182)
3.314

>  <HBA_Count> (1,182)
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0

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>  <Name> (1,182)
PROFENAL (suprofen).cdx

$$$$
Pranlukast.cdx
csChFnd80/08181710342D

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1183

>  <Formula> (1,183)
C27H23N5O4

>  <MolWeight> (1,183)
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>  <Item Name> (1,183)
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S1829

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Others

>  <Form> (1,183)
Free Base

>  <URL> (1,183)
http://www.selleckchem.com/products/pranlukast.html

>  <CAS Number> (1,183)
103177-37-3

>  <ALogP> (1,183)
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Pranlukast.cdx

$$$$
Oxfendazole.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,184)
1184

>  <Formula> (1,184)
C15H13N3O3S

>  <MolWeight> (1,184)
315.34702

>  <Item Name> (1,184)
Oxfendazole

>  <Catalog Number> (1,184)
S1830

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Antifection

>  <Form> (1,184)
Free Base

>  <URL> (1,184)
http://www.selleckchem.com/products/oxfendazole.html

>  <CAS Number> (1,184)
53716-50-0

>  <ALogP> (1,184)
2.657

>  <HBA_Count> (1,184)
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>  <HBD_Count> (1,184)
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Oxfendazole.cdx

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/08181710342D

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1185

>  <Formula> (1,185)
C9H9Cl2N5S

>  <MolWeight> (1,185)
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Tizanidine HCl

>  <Catalog Number> (1,185)
S1437

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Zanaflex, Sirdalud

>  <Target> (1,185)
Adrenergic Receptor

>  <Form> (1,185)
Hydrochloride

>  <URL> (1,185)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

>  <CAS Number> (1,185)
64461-82-1

>  <ALogP> (1,185)
2.199

>  <HBA_Count> (1,185)
3

>  <HBD_Count> (1,185)
2

>  <Num_RotatableBonds> (1,185)
2

>  <Name> (1,185)
Tizanidine hydrochloride.cdx

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,186)
1186

>  <Formula> (1,186)
C43H75NO16

>  <MolWeight> (1,186)
862.0527

>  <Item Name> (1,186)
Erythromycin Ethylsuccinate

>  <Catalog Number> (1,186)
S4060

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
Antifection

>  <Form> (1,186)
Free Base

>  <URL> (1,186)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

>  <CAS Number> (1,186)
1264-62-6

>  <ALogP> (1,186)
2.591

>  <HBA_Count> (1,186)
12

>  <HBD_Count> (1,186)
2

>  <Num_RotatableBonds> (1,186)
14

>  <Name> (1,186)
Erythromycin ethylsuccinate.cdx

$$$$
Linezolid.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,187)
1187

>  <Formula> (1,187)
C23H23N7O5

>  <MolWeight> (1,187)
477.47262

>  <Item Name> (1,187)
Pralatrexate(Folotyn)

>  <Catalog Number> (1,187)
S1497

>  <Synonyms> (1,187)
Folotyn

>  <Target> (1,187)
DHFR

>  <Form> (1,187)
Free Base

>  <URL> (1,187)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (1,187)
146464-95-1

>  <ALogP> (1,187)
1.94

>  <HBA_Count> (1,187)
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>  <HBD_Count> (1,187)
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>  <Name> (1,187)
Linezolid.cdx

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,188)
1188

>  <Formula> (1,188)
C20H34O5

>  <MolWeight> (1,188)
354.48096

>  <Item Name> (1,188)
Alprostadil(Caverject)

>  <Catalog Number> (1,188)
S1508

>  <Synonyms> (1,188)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (1,188)
Immunology & Inflammation related

>  <Form> (1,188)
Free Base

>  <URL> (1,188)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

>  <CAS Number> (1,188)
745-65-3

>  <ALogP> (1,188)
3.644

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>  <HBD_Count> (1,188)
2

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>  <Name> (1,188)
CAVERJECT (alprostadil).cdx

$$$$

csChFnd80/08181710342D

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Histamine Receptor

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2HCl

>  <URL> (1,199)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

>  <CAS Number> (1,199)
30484-77-6

>  <ALogP> (1,199)
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Flunarizine dihydrochloride.cdx

$$$$
Fenticonazole nitrate.cdx
csChFnd80/08181710342D

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M  END
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>  <Formula> (1,200)
C24H21Cl2N3O4S

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>  <Item Name> (1,200)
Fenticonazole nitrate

>  <Catalog Number> (1,200)
S2031

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Antifection

>  <Form> (1,200)
Nitrate

>  <URL> (1,200)
http://www.selleckchem.com/products/fenticonazole-nitrate.html

>  <CAS Number> (1,200)
73151-29-8

>  <ALogP> (1,200)
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Fenticonazole nitrate.cdx

$$$$
Rebamipide.cdx
csChFnd80/08181710342D

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1201

>  <Formula> (1,201)
C19H15ClN2O4

>  <MolWeight> (1,201)
370.7864

>  <Item Name> (1,201)
Rebamipide

>  <Catalog Number> (1,201)
S2032

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
Others

>  <Form> (1,201)
Free Base

>  <URL> (1,201)
http://www.selleckchem.com/products/rebamipide.html

>  <CAS Number> (1,201)
90098-04-7

>  <ALogP> (1,201)
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>  <Name> (1,201)
Rebamipide.cdx

$$$$
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csChFnd80/08181710342D

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>  <Mol_ID> (1,202)
1202

>  <Formula> (1,202)
C14H21Br2ClN2

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>  <Item Name> (1,202)
Bromhexine HCl

>  <Catalog Number> (1,202)
S2060

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
Others

>  <Form> (1,202)
HCl

>  <URL> (1,202)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

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611-75-6

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Bromhexine hydrochloride.cdx

$$$$
ADENOSINE (adenosine).cdx
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>  <Formula> (1,203)
C24H36O5

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>  <Item Name> (1,203)
Lovastatin (Mevacor)

>  <Catalog Number> (1,203)
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>  <Synonyms> (1,203)
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>  <Target> (1,203)
HMG-CoA Reductase

>  <Form> (1,203)
Free Base

>  <URL> (1,203)
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75330-75-5

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ADENOSINE (adenosine).cdx

$$$$
Tiopronin.cdx
csChFnd80/08181710342D

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>  <Target> (1,204)
ROS

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Free Base

>  <URL> (1,204)
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>  <CAS Number> (1,204)
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$$$$
Balofloxacin.cdx
csChFnd80/08181710342D

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C20H24FN3O4

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Balofloxacin.cdx

$$$$
Lafutidine.cdx
csChFnd80/08181710342D

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>  <Form> (1,206)
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>  <URL> (1,206)
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$$$$
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csChFnd80/08181710342D

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>  <Formula> (1,207)
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75438-57-2

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Moxonidine.cdx

$$$$
Argatroban.cdx
csChFnd80/08181710342D

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>  <Num_RotatableBonds> (1,208)
10

>  <Name> (1,208)
Argatroban.cdx

$$$$
Mecarbinate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,209)
1209

>  <Formula> (1,209)
C13H15NO3

>  <MolWeight> (1,209)
233.2631

>  <Item Name> (1,209)
Mecarbinate

>  <Catalog Number> (1,209)
S2074

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
Others

>  <Form> (1,209)
Free Base

>  <URL> (1,209)
http://www.selleckchem.com/products/mecarbinate.html

>  <CAS Number> (1,209)
15574-49-9

>  <ALogP> (1,209)
2.437

>  <HBA_Count> (1,209)
2

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1

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3

>  <Name> (1,209)
Mecarbinate.cdx

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,210)
1210

>  <Formula> (1,210)
C18H20ClN3O3S

>  <MolWeight> (1,210)
393.8877

>  <Item Name> (1,210)
Rosiglitazone HCl

>  <Catalog Number> (1,210)
S2075

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
PPAR

>  <Form> (1,210)
HCl

>  <URL> (1,210)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

>  <CAS Number> (1,210)
302543-62-0

>  <ALogP> (1,210)
3.65

>  <HBA_Count> (1,210)
4

>  <HBD_Count> (1,210)
1

>  <Num_RotatableBonds> (1,210)
7

>  <Name> (1,210)
Rosiglitazone hydrochloride.cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,211)
1211

>  <Formula> (1,211)
C66H68CaF2N4O10

>  <MolWeight> (1,211)
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>  <Item Name> (1,211)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (1,211)
S2077

>  <Synonyms> (1,211)
N/A

>  <Target> (1,211)
HMG-CoA Reductase

>  <Form> (1,211)
Calcium

>  <URL> (1,211)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (1,211)
134523-03-8

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Atorvastatin calcium.cdx

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Famotidine.cdx
csChFnd80/08181710342D

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C8H15N7O2S3

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Famotidine (Pepcid)

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N/A

>  <Target> (1,212)
Histamine Receptor

>  <Form> (1,212)
Free Base

>  <URL> (1,212)
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>  <CAS Number> (1,212)
76824-35-6

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Famotidine.cdx

$$$$
Moexipril hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,213)
1213

>  <Formula> (1,213)
C27H35ClN2O7

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>  <Item Name> (1,213)
Moexipril HCl

>  <Catalog Number> (1,213)
S2079

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
RAAS

>  <Form> (1,213)
Hydrochloride

>  <URL> (1,213)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (1,213)
82586-52-5

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Moexipril hydrochloride.cdx

$$$$
Cleviprex.cdx
csChFnd80/08181710342D

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C21H23Cl2NO6

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Clevidipine Butyrate

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S2080

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
Calcium Channel

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Cleviprex.cdx

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/08181710342D

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>  <Item Name> (1,215)
Adiphenine HCl

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>  <Synonyms> (1,215)
N/A

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AChR

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HCl

>  <URL> (1,215)
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Adiphenine hydrochloride.cdx

$$$$
Rivastigmine tartrate.cdx
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AChR

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$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/08181710342D

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Androgen Receptor

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HCl

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$$$$
Ambrisentan.cdx
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Endothelin Receptor

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Free Base

>  <URL> (1,218)
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$$$$
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Retinoid Receptor

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$$$$
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M  END
>  <Mol_ID> (1,220)
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>  <Formula> (1,220)
C23H29ClN2O5S2

>  <MolWeight> (1,220)
513.06976

>  <Item Name> (1,220)
Temocapril HCl

>  <Catalog Number> (1,220)
S2099

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
RAAS

>  <Form> (1,220)
Hydrochloride

>  <URL> (1,220)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (1,220)
110221-44-8

>  <ALogP> (1,220)
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>  <Name> (1,220)
Temocapril hydrochloride.cdx

$$$$
Gabexate mesylate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,221)
1221

>  <Formula> (1,221)
C17H27N3O7S

>  <MolWeight> (1,221)
417.47718

>  <Item Name> (1,221)
Gabexate mesylate

>  <Catalog Number> (1,221)
S2101

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
Proteasome

>  <Form> (1,221)
Mesylate

>  <URL> (1,221)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (1,221)
56974-61-9

>  <ALogP> (1,221)
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Gabexate mesylate.cdx

$$$$
Rasagiline mesylate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,222)
1222

>  <Formula> (1,222)
C13H17NO3S

>  <MolWeight> (1,222)
267.34398

>  <Item Name> (1,222)
Rasagiline mesylate

>  <Catalog Number> (1,222)
S2102

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
MAO

>  <Form> (1,222)
Mesylate

>  <URL> (1,222)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (1,222)
161735-79-1

>  <ALogP> (1,222)
2.705

>  <HBA_Count> (1,222)
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>  <HBD_Count> (1,222)
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>  <Num_RotatableBonds> (1,222)
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>  <Name> (1,222)
Rasagiline mesylate.cdx

$$$$
Flunixin meglumine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,223)
1223

>  <Formula> (1,223)
C21H28F3N3O7

>  <MolWeight> (1,223)
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>  <Item Name> (1,223)
Flunixin meglumin

>  <Catalog Number> (1,223)
S2108

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
COX

>  <Form> (1,223)
Meglumin

>  <URL> (1,223)
http://www.selleckchem.com/products/flunixin-meglumin.html

>  <CAS Number> (1,223)
42461-84-7

>  <ALogP> (1,223)
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>  <HBA_Count> (1,223)
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>  <Name> (1,223)
Flunixin meglumine.cdx

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,224)
1224

>  <Formula> (1,224)
C31H45ClN2O5S

>  <MolWeight> (1,224)
593.2174

>  <Item Name> (1,224)
Dronedarone HCl (Multaq)

>  <Catalog Number> (1,224)
S2114

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
Potassium Channel,Sodium 

>  <Form> (1,224)
HCl

>  <URL> (1,224)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

>  <CAS Number> (1,224)
141625-93-6

>  <ALogP> (1,224)
7.397

>  <HBA_Count> (1,224)
5

>  <HBD_Count> (1,224)
1

>  <Num_RotatableBonds> (1,224)
18

>  <Name> (1,224)
Dronedarone hydrochloride.cdx

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,225)
1225

>  <Formula> (1,225)
C32H27ClN4O2

>  <MolWeight> (1,225)
535.03538

>  <Item Name> (1,225)
Conivaptan HCl (Vaprisol)

>  <Catalog Number> (1,225)
S2116

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Vasopressin Receptor

>  <Form> (1,225)
HCl

>  <URL> (1,225)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

>  <CAS Number> (1,225)
168626-94-6

>  <ALogP> (1,225)
5.68

>  <HBA_Count> (1,225)
3

>  <HBD_Count> (1,225)
2

>  <Num_RotatableBonds> (1,225)
4

>  <Name> (1,225)
Conivaptan hydrochloride.cdx

$$$$

csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,226)
1226

>  <Formula> (1,226)
C44H76N4O10S2

>  <MolWeight> (1,226)
885.22504

>  <Item Name> (1,226)
Ibutilide fumarate

>  <Catalog Number> (1,226)
S2118

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Sodium Channel

>  <Form> (1,226)
Fumarate

>  <URL> (1,226)
http://www.selleckchem.com/products/ibutilide-fumarate.html

>  <CAS Number> (1,226)
122647-32-9

>  <ALogP> (1,226)
1.954

>  <HBA_Count> (1,226)
6

>  <HBD_Count> (1,226)
4

>  <Num_RotatableBonds> (1,226)
30

$$$$
LORELCO (probucol).cdx
csChFnd80/08181710342D

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$$$$
Arbidol hydrochloride.cdx
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Arbidol HCl

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>  <Target> (1,228)
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131707-23-8

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$$$$
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csChFnd80/08181710342D

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COX

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Levosimendan.cdx

$$$$
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Flucort-N

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Glucocorticoid Receptor

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$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/08181710342D

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C18H23Cl2NO

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Phenoxybenzamine HCl

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N/A

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Androgen Receptor

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HCl

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63-92-3

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Phenoxybenzamine hydrochloride.cdx

$$$$
Roxithromycin.cdx
csChFnd80/08181710342D

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>  <Formula> (1,233)
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Roxithromycin (Roxl-150)

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Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

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Roxithromycin.cdx

$$$$
Tenoxicam.cdx
csChFnd80/08181710342D

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Tenoxicam(Mobiflex)

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Mobiflex

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COX

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Free Base

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59804-37-4

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Tenoxicam.cdx

$$$$
Sulbactam sodium.cdx
csChFnd80/08181710342D

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Adrenergic Receptor

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Carbazochrome sodium sulfonate.cdx

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csChFnd80/08181710342D

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$$$$
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csChFnd80/08181710342D

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$$$$
aspirin.cdx
csChFnd80/08181710342D

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COX

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aspirin.cdx

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csChFnd80/08181710342D

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GABA Receptor

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pim inhibitor I(SMI-4a).cdx
csChFnd80/08181710342D

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Pim

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pim inhibitor I(SMI-4a).cdx

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BIX01294 3HCl.cdx
csChFnd80/08181710342D

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Methyltransferase

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BIX01294 3HCl.cdx

$$$$
VE-821.cdx
csChFnd80/08181710342D

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VE-821.cdx

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/08181710342D

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HIV Protease

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AGENERASE (amprenavir).cdx

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/08181710342D

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HIV Protease

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PREZISTA (darunavir ethanolate).cdx

$$$$
Proparacaine hydrochloride.cdx
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Sodium Channel

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    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
    6.2878    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.5854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 14 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 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  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  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
1257

>  <Formula> (1,257)
C18H13F3N4O2

>  <MolWeight> (1,257)
374.3166296

>  <Item Name> (1,257)
GNF-2

>  <Catalog Number> (1,257)
S2899

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
Bcr-Abl

>  <Form> (1,257)
Free Base

>  <URL> (1,257)
http://www.selleckchem.com/products/gnf-2.html

>  <CAS Number> (1,257)
778270-11-4

>  <ALogP> (1,257)
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>  <HBA_Count> (1,257)
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>  <HBD_Count> (1,257)
2

>  <Num_RotatableBonds> (1,257)
6

>  <Name> (1,257)
GNF-2.cdx

$$$$
PQ 401.cdx
csChFnd80/08181710342D

 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
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  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
 20 21  2  0  0  0  0
 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> (1,258)
1258

>  <Formula> (1,258)
C18H16ClN3O2

>  <MolWeight> (1,258)
341.79154

>  <Item Name> (1,258)
PQ 401

>  <Catalog Number> (1,258)
S8003

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
IGF-1R

>  <Form> (1,258)
Free Base

>  <URL> (1,258)
http://www.selleckchem.com/products/pq-401.html

>  <CAS Number> (1,258)
196868-63-0

>  <ALogP> (1,258)
3.639

>  <HBA_Count> (1,258)
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>  <HBD_Count> (1,258)
2

>  <Num_RotatableBonds> (1,258)
3

>  <Name> (1,258)
PQ 401.cdx

$$$$
Tenovin-1.cdx
csChFnd80/08181710342D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (1,259)
1259

>  <Formula> (1,259)
C20H23N3O2S

>  <MolWeight> (1,259)
369.48052

>  <Item Name> (1,259)
Tenovin-1

>  <Catalog Number> (1,259)
S8000

>  <Synonyms> (1,259)
N/A

>  <Target> (1,259)
p53

>  <Form> (1,259)
Free Base

>  <URL> (1,259)
http://www.selleckchem.com/products/tenovin-1.html

>  <CAS Number> (1,259)
380315-80-0

>  <ALogP> (1,259)
4.287

>  <HBA_Count> (1,259)
2

>  <HBD_Count> (1,259)
3

>  <Num_RotatableBonds> (1,259)
6

>  <Name> (1,259)
Tenovin-1.cdx

$$$$
Pifithrin-¦Á.cdx
csChFnd80/08181710342D

 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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  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
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 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> (1,260)
1260

>  <Formula> (1,260)
C16H19BrN2OS

>  <MolWeight> (1,260)
367.30386

>  <Item Name> (1,260)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Catalog Number> (1,260)
S2929

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
p53

>  <Form> (1,260)
HBr

>  <URL> (1,260)
http://www.selleckchem.com/products/pifithrin-alpha.html

>  <CAS Number> (1,260)
63208-82-2

>  <ALogP> (1,260)
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>  <HBA_Count> (1,260)
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>  <HBD_Count> (1,260)
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>  <Num_RotatableBonds> (1,260)
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>  <Name> (1,260)
Pifithrin-¦Á.cdx

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/08181710342D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.6095   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780   10.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    8.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   12.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0656    7.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    7.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5946    5.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9869    5.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6605    7.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    6.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    8.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,261)
C23H30ClN7O6

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CGS 21680 HCl

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S2153

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
5-alpha Reductase

>  <Form> (1,261)
Hydrochloride

>  <URL> (1,261)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

>  <CAS Number> (1,261)
124431-80-7

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CGS-21680 hydrochloride.cdx

$$$$
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csChFnd80/08181710342D

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>  <Mol_ID> (1,262)
1262

>  <Formula> (1,262)
C19H30O2

>  <MolWeight> (1,262)
290.4403

>  <Item Name> (1,262)
Epiandrosterone (3¦Â-androsterone)

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S2832

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
Estrogen/progestogen Receptor

>  <Form> (1,262)
Free Base

>  <URL> (1,262)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

>  <CAS Number> (1,262)
481-29-8

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Epiandrosterone.cdx

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,263)
1263

>  <Formula> (1,263)
C20H24ClN5O2

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401.88986

>  <Item Name> (1,263)
Cathepsin Inhibitor 1

>  <Catalog Number> (1,263)
S2847

>  <Synonyms> (1,263)
N/A

>  <Target> (1,263)
Cysteine Protease

>  <Form> (1,263)
Free Base

>  <URL> (1,263)
http://www.selleckchem.com/products/cathepsin-Inhibitor-1.html

>  <CAS Number> (1,263)
225120-65-0

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Cathepsin Inhibitor 1.cdx

$$$$

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>  <Formula> (1,264)
C22H23ClKN6O

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>  <Item Name> (1,264)
Losartan potassium

>  <Catalog Number> (1,264)
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>  <Synonyms> (1,264)
Cozaar

>  <Target> (1,264)
RAAS

>  <Form> (1,264)
Potassium salt

>  <URL> (1,264)
http://www.selleckchem.com/products/losartan-potassium.html

>  <CAS Number> (1,264)
124750-99-8

>  <ALogP> (1,264)
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csChFnd80/08181710342D

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PF-04708671

>  <Target> (1,286)
S6 Kinase

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Free Base

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PF-04708671.cdx

$$$$
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$$$$
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Clindamycin.cdx

$$$$
PF-04171426.cdx
csChFnd80/08181710342D

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Procollagen C Proteinase

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Bazedoxifene HCl

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PF-05208749 HCl

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Estrogen/progestin receptor

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Epigenetic Reader Domain

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SL327.cdx

$$$$
acebutolol hydrochloride.cdx
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Adrenergic Receptor

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C5H9NO4

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$$$$
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csChFnd80/08181710342D

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1305

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C13H19NO4S

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$$$$
procaine hydrochloride.cdx
csChFnd80/08181710342D

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Procaine (Novocaine) HCl

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HCl

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procaine hydrochloride.cdx

$$$$
Sodium picosulfate.cdx
csChFnd80/08181710342D

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$$$$
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csChFnd80/08181710342D

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csChFnd80/08181710342D

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sertraline hydrochloride.cdx
csChFnd80/08181710342D

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C17H18Cl3N

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5-HT Receptor

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HCl

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sertraline hydrochloride.cdx

$$$$
ABT-199.cdx
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$$$$
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csChFnd80/08181710342D

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csChFnd80/08181710342D

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SGLT

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$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/08181710342D

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Nafcillin Sodium

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>  <Target> (1,330)
Antifection

>  <Form> (1,330)
sodium Salt

>  <URL> (1,330)
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$$$$
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csChFnd80/08181710342D

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$$$$
olsalazine sodium.cdx
csChFnd80/08181710342D

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   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    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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 14  9  1  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (1,332)
1332

>  <Formula> (1,332)
C14H8N2Na2O6

>  <MolWeight> (1,332)
346.20266

>  <Item Name> (1,332)
Olsalazine Sodium

>  <Catalog Number> (1,332)
S4041

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
Antifection

>  <Form> (1,332)
Disodium Salt

>  <URL> (1,332)
http://www.selleckchem.com/products/olsalazine-sodium.html

>  <CAS Number> (1,332)
6054-98-4

>  <ALogP> (1,332)
0.026

>  <HBA_Count> (1,332)
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>  <HBD_Count> (1,332)
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>  <Num_RotatableBonds> (1,332)
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>  <Name> (1,332)
olsalazine sodium.cdx

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/08181710342D

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    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,333)
1333

>  <Formula> (1,333)
C13H17ClN2

>  <MolWeight> (1,333)
236.74048

>  <Item Name> (1,333)
Tetrahydrozoline HCl

>  <Catalog Number> (1,333)
S4043

>  <Synonyms> (1,333)
N/A

>  <Target> (1,333)
Adrenergic Receptor

>  <Form> (1,333)
hydrochloride

>  <URL> (1,333)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

>  <CAS Number> (1,333)
522-48-5

>  <ALogP> (1,333)
2.567

>  <HBA_Count> (1,333)
1

>  <HBD_Count> (1,333)
1

>  <Num_RotatableBonds> (1,333)
1

>  <Name> (1,333)
Tetrahydrozoline hydrochloride.cdx

$$$$
Toltrazuril.cdx
csChFnd80/08181710342D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
1334

>  <Formula> (1,334)
C18H14F3N3O4S

>  <MolWeight> (1,334)
425.3816696

>  <Item Name> (1,334)
Toltrazuril

>  <Catalog Number> (1,334)
S4044

>  <Synonyms> (1,334)
N/A

>  <Target> (1,334)
Antifection

>  <Form> (1,334)
Free Base

>  <URL> (1,334)
http://www.selleckchem.com/products/toltrazuril.html

>  <CAS Number> (1,334)
69004-03-1

>  <ALogP> (1,334)
6.052

>  <HBA_Count> (1,334)
4

>  <HBD_Count> (1,334)
1

>  <Num_RotatableBonds> (1,334)
5

>  <Name> (1,334)
Toltrazuril.cdx

$$$$
Dibucaine HCL.cdx
csChFnd80/08181710342D

 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
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M  END
>  <Mol_ID> (1,335)
1335

>  <Formula> (1,335)
C20H30ClN3O2

>  <MolWeight> (1,335)
379.9241

>  <Item Name> (1,335)
Dibucaine (Cinchocaine) HCl

>  <Catalog Number> (1,335)
S4038

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
Sodium Channel

>  <Form> (1,335)
hydrochloride

>  <URL> (1,335)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (1,335)
61-12-1

>  <ALogP> (1,335)
4.294

>  <HBA_Count> (1,335)
3

>  <HBD_Count> (1,335)
1

>  <Num_RotatableBonds> (1,335)
10

>  <Name> (1,335)
Dibucaine HCL.cdx

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/08181710342D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (1,336)
1336

>  <Formula> (1,336)
C21H27NO4S

>  <MolWeight> (1,336)
389.50838

>  <Item Name> (1,336)
Diphemanil Methylsulfate

>  <Catalog Number> (1,336)
S4034

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
AChR

>  <Form> (1,336)
Methylsulfate

>  <URL> (1,336)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (1,336)
62-97-5

>  <ALogP> (1,336)
0.038

>  <HBA_Count> (1,336)
1

>  <HBD_Count> (1,336)
0

>  <Num_RotatableBonds> (1,336)
3

>  <Name> (1,336)
Diphemanil methylsulfate.cdx

$$$$
Doxapram HCl.cdx
csChFnd80/08181710342D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
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>  <Formula> (1,337)
C24H33ClN2O3

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>  <Item Name> (1,337)
Doxapram HCl

>  <Catalog Number> (1,337)
S4037

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
Potassium Channel

>  <Form> (1,337)
HCl

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>  <CAS Number> (1,337)
7081-53-0

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Doxapram HCl.cdx

$$$$
Vitamin D2.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,338)
1338

>  <Formula> (1,338)
C28H44O

>  <MolWeight> (1,338)
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>  <Item Name> (1,338)
Vitamin D2 (Ergocalciferol)

>  <Catalog Number> (1,338)
S4035

>  <Synonyms> (1,338)
N/A

>  <Target> (1,338)
DNA/RNA Synthesis

>  <Form> (1,338)
Free Base

>  <URL> (1,338)
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>  <CAS Number> (1,338)
50-14-6

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>  <Name> (1,338)
Vitamin D2.cdx

$$$$
(+)-JQ1.cdx
csChFnd80/08181710342D

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1339

>  <Formula> (1,339)
C23H25ClN4O2S

>  <MolWeight> (1,339)
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(+)-JQ1

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N/A

>  <Target> (1,339)
BET

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>  <URL> (1,339)
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1268524-70-4

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(+)-JQ1.cdx

$$$$
Desvenlafaxine.cdx
csChFnd80/08181710342D

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1340

>  <Formula> (1,340)
C16H25NO2

>  <MolWeight> (1,340)
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>  <Item Name> (1,340)
Desvenlafaxine

>  <Catalog Number> (1,340)
S4113

>  <Synonyms> (1,340)
O-desmethylvenlafaxine

>  <Target> (1,340)
5-HT Receptor

>  <Form> (1,340)
Free Base

>  <URL> (1,340)
http://www.selleckchem.com/products/desvenlafaxine.html

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93413-62-8

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Desvenlafaxine.cdx

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/08181710342D

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>  <Formula> (1,341)
C20H31NO6

>  <MolWeight> (1,341)
381.46324

>  <Item Name> (1,341)
Desvenlafaxine Succinate

>  <Catalog Number> (1,341)
S4112

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
5-HT Receptor

>  <Form> (1,341)
Succinate

>  <URL> (1,341)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (1,341)
386750-22-7

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Desvenlafaxine succinate.cdx

$$$$
Dicloxacillin sodium.cdx
csChFnd80/08181710342D

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M  END
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1342

>  <Formula> (1,342)
C19H18Cl2N3NaO6S

>  <MolWeight> (1,342)
510.32349

>  <Item Name> (1,342)
Dicloxacillin Sodium

>  <Catalog Number> (1,342)
S4111

>  <Synonyms> (1,342)
Diclocil

>  <Target> (1,342)
Antifection

>  <Form> (1,342)
Sodium Salt

>  <URL> (1,342)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

>  <CAS Number> (1,342)
13412-64-1

>  <ALogP> (1,342)
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Dicloxacillin sodium.cdx

$$$$
Estradiol benzoate.cdx
csChFnd80/08181710342D

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1343

>  <Formula> (1,343)
C25H28O3

>  <MolWeight> (1,343)
376.48802

>  <Item Name> (1,343)
Estradiol Benzoate

>  <Catalog Number> (1,343)
S4110

>  <Synonyms> (1,343)
N/A

>  <Target> (1,343)
Estrogen/progestogen Receptor

>  <Form> (1,343)
Free Base

>  <URL> (1,343)
http://www.selleckchem.com/products/estradiol-benzoate.html

>  <CAS Number> (1,343)
50-50-0

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>  <Name> (1,343)
Estradiol benzoate.cdx

$$$$
lorcaserin hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,344)
1344

>  <Formula> (1,344)
C11H15Cl2N

>  <MolWeight> (1,344)
232.1495

>  <Item Name> (1,344)
Lorcaserin HCl

>  <Catalog Number> (1,344)
S4109

>  <Synonyms> (1,344)
APD-356

>  <Target> (1,344)
5-HT Receptor

>  <Form> (1,344)
Hydrochloride

>  <URL> (1,344)
http://www.selleckchem.com/products/lorcaserin-hcl.html

>  <CAS Number> (1,344)
846589-98-8

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lorcaserin hydrochloride.cdx

$$$$
GSK J4 HCL.cdx
csChFnd80/08181710342D

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M  END
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>  <Formula> (1,349)
C20H21N3O2

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>  <Item Name> (1,349)
Tubastatin A

>  <Catalog Number> (1,349)
S8049

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
HDAC

>  <Form> (1,349)
Free Base

>  <URL> (1,349)
http://www.selleckchem.com/products/tubastatin-a.html

>  <CAS Number> (1,349)
1252003-15-8

>  <ALogP> (1,349)
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Tubastatin A hydrochloride.cdx

$$$$
Aminosalicylate sodium.cdx
csChFnd80/08181710342D

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Sodium 4-Aminosalicylate

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S4073

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PAS Sodium

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NF-¦ÊB

>  <Form> (1,350)
Sodium Salt

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133-10-8

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Aminosalicylate sodium.cdx

$$$$

csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,351)
1351

>  <Formula> (1,351)
C16H14N2O3S

>  <MolWeight> (1,351)
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>  <Item Name> (1,351)
Valdecoxib

>  <Catalog Number> (1,351)
S4049

>  <Synonyms> (1,351)
SC-65872, YM-974

>  <Target> (1,351)
COX

>  <Form> (1,351)
Free Base

>  <URL> (1,351)
http://www.selleckchem.com/products/valdecoxib.html

>  <CAS Number> (1,351)
181695-72-7

>  <ALogP> (1,351)
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$$$$
Bisacodyl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,352)
1352

>  <Formula> (1,352)
C22H19NO4

>  <MolWeight> (1,352)
361.39056

>  <Item Name> (1,352)
Bisacodyl

>  <Catalog Number> (1,352)
S4047

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Others

>  <Form> (1,352)
Free Base

>  <URL> (1,352)
http://www.selleckchem.com/products/bisacodyl.html

>  <CAS Number> (1,352)
30652-11-0

>  <ALogP> (1,352)
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>  <Name> (1,352)
Bisacodyl.cdx

$$$$
Carbimazole.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,353)
1353

>  <Formula> (1,353)
C7H10N2O2S

>  <MolWeight> (1,353)
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>  <Item Name> (1,353)
Carbimazole

>  <Catalog Number> (1,353)
S4048

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
Others

>  <Form> (1,353)
Free Base

>  <URL> (1,353)
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>  <CAS Number> (1,353)
22232-54-8

>  <ALogP> (1,353)
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>  <HBD_Count> (1,353)
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>  <Name> (1,353)
Carbimazole.cdx

$$$$
Decamethonium bromide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,354)
1354

>  <Formula> (1,354)
C16H38Br2N2

>  <MolWeight> (1,354)
418.29432

>  <Item Name> (1,354)
Decamethonium Bromide

>  <Catalog Number> (1,354)
S4072

>  <Synonyms> (1,354)
Syncurine

>  <Target> (1,354)
AChR

>  <Form> (1,354)
Bromide

>  <URL> (1,354)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (1,354)
541-22-0

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>  <Name> (1,354)
Decamethonium bromide.cdx

$$$$
Estradiol cypionate.cdx
csChFnd80/08181710342D

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M  END
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>  <Formula> (1,355)
C26H36O3

>  <MolWeight> (1,355)
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>  <Item Name> (1,355)
Estradiol Cypionate

>  <Catalog Number> (1,355)
S4046

>  <Synonyms> (1,355)
N/A

>  <Target> (1,355)
Estrogen/progestogen Receptor

>  <Form> (1,355)
Free Base

>  <URL> (1,355)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (1,355)
313-06-4

>  <ALogP> (1,355)
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Estradiol cypionate.cdx

$$$$
Griseofulvin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,356)
1356

>  <Formula> (1,356)
C17H17ClO6

>  <MolWeight> (1,356)
352.76628

>  <Item Name> (1,356)
Griseofulvin

>  <Catalog Number> (1,356)
S4071

>  <Synonyms> (1,356)
N/A

>  <Target> (1,356)
Microtubule Associated

>  <Form> (1,356)
Free Base

>  <URL> (1,356)
http://www.selleckchem.com/products/griseofulvin.html

>  <CAS Number> (1,356)
126-07-8

>  <ALogP> (1,356)
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>  <HBA_Count> (1,356)
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>  <HBD_Count> (1,356)
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>  <Name> (1,356)
Griseofulvin.cdx

$$$$
Guanidine HCl.cdx
csChFnd80/08181710342D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,357)
1357

>  <Formula> (1,357)
CH6ClN3

>  <MolWeight> (1,357)
95.53144

>  <Item Name> (1,357)
Guanidine (Aminoformamidine) HCl

>  <Catalog Number> (1,357)
S4070

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
Others

>  <Form> (1,357)
Hydrochloride

>  <URL> (1,357)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

>  <CAS Number> (1,357)
50-01-1

>  <ALogP> (1,357)
-0.606

>  <HBA_Count> (1,357)
0

>  <HBD_Count> (1,357)
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>  <Num_RotatableBonds> (1,357)
0

>  <Name> (1,357)
Guanidine HCl.cdx

$$$$
Mefenamic acid.cdx
csChFnd80/08181710342D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,358)
1358

>  <Formula> (1,358)
C15H15NO2

>  <MolWeight> (1,358)
241.2851

>  <Item Name> (1,358)
Mefenamic Acid

>  <Catalog Number> (1,358)
S4078

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
COX

>  <Form> (1,358)
Free Base

>  <URL> (1,358)
http://www.selleckchem.com/products/mefenamic-acid.html

>  <CAS Number> (1,358)
61-68-7

>  <ALogP> (1,358)
3.982

>  <HBA_Count> (1,358)
1

>  <HBD_Count> (1,358)
1

>  <Num_RotatableBonds> (1,358)
3

>  <Name> (1,358)
Mefenamic acid.cdx

$$$$
Mequinol.cdx
csChFnd80/08181710342D

  9  9  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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M  END
>  <Mol_ID> (1,359)
1359

>  <Formula> (1,359)
C7H8O2

>  <MolWeight> (1,359)
124.13722

>  <Item Name> (1,359)
Mequinol

>  <Catalog Number> (1,359)
S4077

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
Others

>  <Form> (1,359)
Free Base

>  <URL> (1,359)
http://www.selleckchem.com/products/mequinol.html

>  <CAS Number> (1,359)
150-76-5

>  <ALogP> (1,359)
1.571

>  <HBA_Count> (1,359)
1

>  <HBD_Count> (1,359)
1

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1

>  <Name> (1,359)
Mequinol.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/08181710342D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,360)
1360

>  <Formula> (1,360)
C16H22ClNO2

>  <MolWeight> (1,360)
295.80438

>  <Item Name> (1,360)
Propranolol HCl

>  <Catalog Number> (1,360)
S4076

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
Adrenergic Receptor

>  <Form> (1,360)
Hydrochloride

>  <URL> (1,360)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (1,360)
318-98-9

>  <ALogP> (1,360)
2.922

>  <HBA_Count> (1,360)
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>  <HBD_Count> (1,360)
2

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6

>  <Name> (1,360)
Propranolol HCl.cdx

$$$$
Sodium nitrite.cdx
csChFnd80/08181710342D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,361)
1361

>  <Formula> (1,361)
NNaO2

>  <MolWeight> (1,361)
68.99527

>  <Item Name> (1,361)
Sodium Nitrite

>  <Catalog Number> (1,361)
S4074

>  <Synonyms> (1,361)
N/A

>  <Target> (1,361)
Others

>  <Form> (1,361)
Sodium Salt

>  <URL> (1,361)
http://www.selleckchem.com/products/sodium-nitrite.html

>  <CAS Number> (1,361)
7632-00-0

>  <ALogP> (1,361)
2.104

>  <HBA_Count> (1,361)
1

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0

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0

>  <Name> (1,361)
Sodium nitrite.cdx

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/08181710342D

 26 26  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,362)
C14H25ClN6O5

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>  <Item Name> (1,362)
Valganciclovir Hydrochloride

>  <Catalog Number> (1,362)
S4050

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
Antifection

>  <Form> (1,362)
Hydrochloride

>  <URL> (1,362)
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>  <CAS Number> (1,362)
175865-59-5

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valganciclovir hydrochloride.cdx

$$$$
Escitalopram oxalate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,363)
1363

>  <Formula> (1,363)
C22H23FN2O5

>  <MolWeight> (1,363)
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>  <Item Name> (1,363)
Escitalopram Oxalate

>  <Catalog Number> (1,363)
S4064

>  <Synonyms> (1,363)
S-(+)-Citalopram Oxalate

>  <Target> (1,363)
5-HT Receptor

>  <Form> (1,363)
Oxalate

>  <URL> (1,363)
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>  <CAS Number> (1,363)
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Escitalopram oxalate.cdx

$$$$
Guanabenz acetate.cdx
csChFnd80/08181710342D

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>  <Formula> (1,364)
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>  <Item Name> (1,364)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (1,364)
S4065

>  <Synonyms> (1,364)
N/A

>  <Target> (1,364)
Adrenergic Receptor

>  <Form> (1,364)
Acetate

>  <URL> (1,364)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (1,364)
23256-50-0

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Guanabenz acetate.cdx

$$$$
GW2580.cdx
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>  <Item Name> (1,365)
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N/A

>  <Target> (1,365)
CSF-1R

>  <Form> (1,365)
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>  <URL> (1,365)
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870483-87-7

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GW2580.cdx

$$$$
tinidazole.cdx
csChFnd80/08181710342D

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Ticagrelor.cdx
csChFnd80/08181710342D

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Ethambutol Hydrochloride.cdx
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EQUIPIN (homatropine methylbromide).cdx

$$$$
Homatropine bromide.cdx
csChFnd80/08181710342D

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 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,372)
1372

>  <Formula> (1,372)
C16H22BrNO3

>  <MolWeight> (1,372)
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>  <Item Name> (1,372)
Homatropine Bromide

>  <Catalog Number> (1,372)
S4025

>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
AChR

>  <Form> (1,372)
quaternary-N bromide salt

>  <URL> (1,372)
http://www.selleckchem.com/products/homatropine-bromide.html

>  <CAS Number> (1,372)
51-56-9

>  <ALogP> (1,372)
2.188

>  <HBA_Count> (1,372)
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>  <HBD_Count> (1,372)
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>  <Name> (1,372)
Homatropine bromide.cdx

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,373)
1373

>  <Formula> (1,373)
C21H29Cl3N2O2

>  <MolWeight> (1,373)
447.82616

>  <Item Name> (1,373)
Hydroxyzine 2HCl

>  <Catalog Number> (1,373)
S4026

>  <Synonyms> (1,373)
N/A

>  <Target> (1,373)
Histamine Receptor

>  <Form> (1,373)
dihydrochloride

>  <URL> (1,373)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

>  <CAS Number> (1,373)
2192-20-3

>  <ALogP> (1,373)
4.231

>  <HBA_Count> (1,373)
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>  <HBD_Count> (1,373)
1

>  <Num_RotatableBonds> (1,373)
8

>  <Name> (1,373)
Hydroxyzine dihydrochloride.cdx

$$$$
Flavoxate HCL.cdx
csChFnd80/08181710342D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,374)
1374

>  <Formula> (1,374)
C24H26ClNO4

>  <MolWeight> (1,374)
427.92054

>  <Item Name> (1,374)
Flavoxate HCl

>  <Catalog Number> (1,374)
S4027

>  <Synonyms> (1,374)
N/A

>  <Target> (1,374)
AChR

>  <Form> (1,374)
hydrochloride

>  <URL> (1,374)
http://www.selleckchem.com/products/flavoxate-hcl.html

>  <CAS Number> (1,374)
3717-88-2

>  <ALogP> (1,374)
4.876

>  <HBA_Count> (1,374)
4

>  <HBD_Count> (1,374)
0

>  <Num_RotatableBonds> (1,374)
6

>  <Name> (1,374)
Flavoxate HCL.cdx

$$$$
Aclidinium bromide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,375)
1375

>  <Formula> (1,375)
C26H30BrNO4S2

>  <MolWeight> (1,375)
564.5547

>  <Item Name> (1,375)
Aclidinium Bromide

>  <Catalog Number> (1,375)
S4031

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
AChR

>  <Form> (1,375)
quaternary-N bromide salt

>  <URL> (1,375)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (1,375)
320345-99-1

>  <ALogP> (1,375)
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>  <HBA_Count> (1,375)
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>  <HBD_Count> (1,375)
0

>  <Num_RotatableBonds> (1,375)
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>  <Name> (1,375)
Aclidinium bromide.cdx

$$$$
Butein.cdx
csChFnd80/08181710342D

 20 21  0  0  0  0  0  0  0  0999 V2000
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C15H12O5

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>  <Item Name> (1,376)
Butein

>  <Catalog Number> (1,376)
S8036

>  <Synonyms> (1,376)
N/A

>  <Target> (1,376)
EGFR

>  <Form> (1,376)
Free Base

>  <URL> (1,376)
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487-52-5

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Butein.cdx

$$$$
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csChFnd80/08181710342D

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>  <Formula> (1,377)
C11H14O3

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Deoxyarbutin

>  <Catalog Number> (1,377)
S4132

>  <Synonyms> (1,377)
D-arbutin

>  <Target> (1,377)
Tyrosinase

>  <Form> (1,377)
Free Base

>  <URL> (1,377)
https://www.selleckchem.com/products/deoxyarbutin.html

>  <CAS Number> (1,377)
53936-56-4

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Deoxyarbutin.cdx

$$$$
Histamine dihydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,378)
1378

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C5H11Cl2N3

>  <MolWeight> (1,378)
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Histamine 2HCl

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Histamine Receptor

>  <Form> (1,378)
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>  <URL> (1,378)
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Levodropropizine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,379)
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>  <Formula> (1,379)
C13H20N2O2

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Levodropropizine

>  <Catalog Number> (1,379)
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>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
Histamine Receptor

>  <Form> (1,379)
Free Base

>  <URL> (1,379)
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99291-25-5

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Levodropropizine.cdx

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,380)
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>  <Formula> (1,380)
C18H28FN3O8S

>  <MolWeight> (1,380)
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>  <Item Name> (1,380)
Pefloxacin Mesylate Dihydrate

>  <Catalog Number> (1,380)
S4119

>  <Synonyms> (1,380)
N/A

>  <Target> (1,380)
Topoisomerase

>  <Form> (1,380)
Mesylate Dihydrate

>  <URL> (1,380)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

>  <CAS Number> (1,380)
149676-40-4

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Pefloxacin mesylate dihydrate.cdx

$$$$
sodium phenylbutyrate.cdx
csChFnd80/08181710342D

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>  <Formula> (1,381)
C10H11NaO2

>  <MolWeight> (1,381)
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>  <Item Name> (1,381)
Sodium Phenylbutyrate

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>  <Synonyms> (1,381)
N/A

>  <Target> (1,381)
HDAC

>  <Form> (1,381)
Sodium Salt

>  <URL> (1,381)
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1716-12-7

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sodium phenylbutyrate.cdx

$$$$
Sulconazle Nitrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,382)
1382

>  <Formula> (1,382)
C18H16Cl3N3O3S

>  <MolWeight> (1,382)
460.76194

>  <Item Name> (1,382)
Sulconazole Nitrate

>  <Catalog Number> (1,382)
S4120

>  <Synonyms> (1,382)
N/A

>  <Target> (1,382)
Antifection

>  <Form> (1,382)
Nitrate

>  <URL> (1,382)
https://www.selleckchem.com/products/sulconazole-nitrate.html

>  <CAS Number> (1,382)
82382-23-8

>  <ALogP> (1,382)
4.467

>  <HBA_Count> (1,382)
1

>  <HBD_Count> (1,382)
0

>  <Num_RotatableBonds> (1,382)
6

>  <Name> (1,382)
Sulconazle Nitrate.cdx

$$$$
Tilmicosin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,383)
1383

>  <Formula> (1,383)
C46H80N2O13

>  <MolWeight> (1,383)
869.133

>  <Item Name> (1,383)
Tilmicosin

>  <Catalog Number> (1,383)
S4122

>  <Synonyms> (1,383)
N/A

>  <Target> (1,383)
Antifection

>  <Form> (1,383)
Free Base

>  <URL> (1,383)
https://www.selleckchem.com/products/tilmicosin.html

>  <CAS Number> (1,383)
108050-54-0

>  <ALogP> (1,383)
3.86

>  <HBA_Count> (1,383)
9

>  <HBD_Count> (1,383)
4

>  <Num_RotatableBonds> (1,383)
12

>  <Name> (1,383)
Tilmicosin.cdx

$$$$
Timolol Maleate.cdx
csChFnd80/08181710342D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,384)
1384

>  <Formula> (1,384)
C17H28N4O7S

>  <MolWeight> (1,384)
432.49182

>  <Item Name> (1,384)
Timolol Maleate

>  <Catalog Number> (1,384)
S4123

>  <Synonyms> (1,384)
N/A

>  <Target> (1,384)
Adrenergic Receptor

>  <Form> (1,384)
Maleate

>  <URL> (1,384)
https://www.selleckchem.com/products/timolol-maleate.html

>  <CAS Number> (1,384)
26921-17-5

>  <ALogP> (1,384)
-1.539

>  <HBA_Count> (1,384)
6

>  <HBD_Count> (1,384)
2

>  <Num_RotatableBonds> (1,384)
9

>  <Name> (1,384)
Timolol Maleate.cdx

$$$$
Tolazoline HCl.cdx
csChFnd80/08181710342D

 13 13  0  0  0  0  0  0  0  0999 V2000
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Tolazoline HCl

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>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
Adrenergic Receptor

>  <Form> (1,385)
Hydrochloride

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$$$$
Troxipide.cdx
csChFnd80/08181710342D

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>  <Synonyms> (1,386)
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>  <Target> (1,386)
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Troxipide.cdx

$$$$
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csChFnd80/08181710342D

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C20H13F3N4O2S

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>  <Target> (1,387)
TRPV

>  <Form> (1,387)
Free Base

>  <URL> (1,387)
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AMG-517.cdx

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/08181710342D

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Endothelin Receptor

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Macitentan(ACT-064992).cdx

$$$$
Zebularine.cdx
csChFnd80/08181710342D

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DNA Methyltransferase

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$$$$
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$$$$
Amprolium HCl.cdx
csChFnd80/08181710342D

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Amprolium HCl.cdx

$$$$
Azithromycin dihydrate.cdx
csChFnd80/08181710342D

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Azithromycin dihydrate.cdx

$$$$
Bacitracin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,411)
1411

>  <Formula> (1,411)
C65H101N17O16S

>  <MolWeight> (1,411)
1408.66674

>  <Item Name> (1,411)
Bacitracin

>  <Catalog Number> (1,411)
S4146

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Antifection

>  <Form> (1,411)
Free Base

>  <URL> (1,411)
http://www.selleckchem.com/products/bacitracin.html

>  <CAS Number> (1,411)
1405-87-4

>  <ALogP> (1,411)
-6.458

>  <HBA_Count> (1,411)
16

>  <HBD_Count> (1,411)
15

>  <Num_RotatableBonds> (1,411)
30

>  <Name> (1,411)
Bacitracin.cdx

$$$$
Cyclizine 2HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,412)
1412

>  <Formula> (1,412)
C18H24Cl2N2

>  <MolWeight> (1,412)
339.30256

>  <Item Name> (1,412)
Cyclizine 2HCl

>  <Catalog Number> (1,412)
S4139

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
Histamine Receptor

>  <Form> (1,412)
Hydrochloride

>  <URL> (1,412)
http://www.selleckchem.com/products/cyclizine-2hcl.html

>  <CAS Number> (1,412)
5897-18-7

>  <ALogP> (1,412)
4.237

>  <HBA_Count> (1,412)
0

>  <HBD_Count> (1,412)
0

>  <Num_RotatableBonds> (1,412)
3

>  <Name> (1,412)
Cyclizine 2HCl.cdx

$$$$
Dinitolmide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,413)
1413

>  <Formula> (1,413)
C8H7N3O5

>  <MolWeight> (1,413)
225.15828

>  <Item Name> (1,413)
Dinitolmide (Zoalene)

>  <Catalog Number> (1,413)
S4141

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Antifection

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COX

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csChFnd80/08181710342D

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Benzydamine Hydrochloride

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>  <Target> (1,423)
Immunology & Inflammation related

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Hydrochloride

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Benzydamine hydrochloride.cdx

$$$$
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csChFnd80/08181710342D

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csChFnd80/08181710342D

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COX

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RIMADYL (carprofen).cdx

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/08181710342D

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Cetylpyridinium Chloride

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Cetylpyridinium chloride.cdx

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csChFnd80/08181710342D

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Chlorquinaldol.cdx
csChFnd80/08181710342D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    4.8497    0.0000    0.0000 O   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
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,428)
1428

>  <Formula> (1,428)
C10H7Cl2NO

>  <MolWeight> (1,428)
228.07468

>  <Item Name> (1,428)
Chlorquinaldol

>  <Catalog Number> (1,428)
S4192

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Antifection

>  <Form> (1,428)
Free Base

>  <URL> (1,428)
http://www.selleckchem.com/products/chlorquinaldol.html

>  <CAS Number> (1,428)
72-80-0

>  <ALogP> (1,428)
3.385

>  <HBA_Count> (1,428)
1

>  <HBD_Count> (1,428)
1

>  <Num_RotatableBonds> (1,428)
0

>  <Name> (1,428)
Chlorquinaldol.cdx

$$$$
Chlorzoxazone.cdx
csChFnd80/08181710342D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    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  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
1429

>  <Formula> (1,429)
C7H4ClNO2

>  <MolWeight> (1,429)
169.56516

>  <Item Name> (1,429)
Chlorzoxazone

>  <Catalog Number> (1,429)
S4155

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
P450 (e.g. CYP17)

>  <Form> (1,429)
Free Base

>  <URL> (1,429)
http://www.selleckchem.com/products/chlorzoxazone.html

>  <CAS Number> (1,429)
95-25-0

>  <ALogP> (1,429)
2.004

>  <HBA_Count> (1,429)
2

>  <HBD_Count> (1,429)
1

>  <Num_RotatableBonds> (1,429)
0

>  <Name> (1,429)
Chlorzoxazone.cdx

$$$$
Choline Chloride.cdx
csChFnd80/08181710342D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  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
  2  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
M  END
>  <Mol_ID> (1,430)
1430

>  <Formula> (1,430)
C5H14ClNO

>  <MolWeight> (1,430)
139.62376

>  <Item Name> (1,430)
Choline Chloride

>  <Catalog Number> (1,430)
S4171

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
AChR

>  <Form> (1,430)
Chloride

>  <URL> (1,430)
http://www.selleckchem.com/products/choline-chloride.html

>  <CAS Number> (1,430)
67-48-1

>  <ALogP> (1,430)
-4.248

>  <HBA_Count> (1,430)
0

>  <HBD_Count> (1,430)
1

>  <Num_RotatableBonds> (1,430)
2

>  <Name> (1,430)
Choline Chloride.cdx

$$$$
Cinchophen.cdx
csChFnd80/08181710342D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    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
  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  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  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 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,431)
1431

>  <Formula> (1,431)
C16H11NO2

>  <MolWeight> (1,431)
249.26404

>  <Item Name> (1,431)
Cinchophen

>  <Catalog Number> (1,431)
S4190

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
Others

>  <Form> (1,431)
Free Base

>  <URL> (1,431)
http://www.selleckchem.com/products/cinchophen.html

>  <CAS Number> (1,431)
132-60-5

>  <ALogP> (1,431)
3.593

>  <HBA_Count> (1,431)
2

>  <HBD_Count> (1,431)
0

>  <Num_RotatableBonds> (1,431)
2

>  <Name> (1,431)
Cinchophen.cdx

$$$$
Climbazole.cdx
csChFnd80/08181710342D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3106    3.6339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7099    3.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.1113    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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
1432

>  <Formula> (1,432)
C15H17ClN2O2

>  <MolWeight> (1,432)
292.76068

>  <Item Name> (1,432)
Climbazole

>  <Catalog Number> (1,432)
S4178

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
Antifection

>  <Form> (1,432)
Free Base

>  <URL> (1,432)
http://www.selleckchem.com/products/climbazole.html

>  <CAS Number> (1,432)
38083-17-9

>  <ALogP> (1,432)
3.766

>  <HBA_Count> (1,432)
3

>  <HBD_Count> (1,432)
0

>  <Num_RotatableBonds> (1,432)
5

>  <Name> (1,432)
Climbazole.cdx

$$$$
Clofazimine.cdx
csChFnd80/08181710342D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  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
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
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 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
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 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
1433

>  <Formula> (1,433)
C27H22Cl2N4

>  <MolWeight> (1,433)
473.39638

>  <Item Name> (1,433)
Clofazimine

>  <Catalog Number> (1,433)
S4107

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
Phospholipase (e.g. PLA)

>  <Form> (1,433)
Free Base

>  <URL> (1,433)
http://www.selleckchem.com/products/clofazimine.html

>  <CAS Number> (1,433)
2030-63-9

>  <ALogP> (1,433)
7.137

>  <HBA_Count> (1,433)
2

>  <HBD_Count> (1,433)
1

>  <Num_RotatableBonds> (1,433)
4

>  <Name> (1,433)
Clofazimine.cdx

$$$$
Clorprenaline HCl.cdx
csChFnd80/08181710342D

 15 14  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,434)
C11H17Cl2NO

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>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
Adrenergic Receptor

>  <Form> (1,434)
Hydrochloride

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6933-90-0

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Clorprenaline HCl.cdx

$$$$
Closantel.cdx
csChFnd80/08181710342D

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Closantel

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>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
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>  <Form> (1,435)
Free Base

>  <URL> (1,435)
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57808-65-8

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Closantel.cdx

$$$$
Closantel sodium.cdx
csChFnd80/08181710342D

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1436

>  <Formula> (1,436)
C22H13Cl2I2N2NaO2

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>  <Item Name> (1,436)
Closantel Sodium

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>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
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>  <Form> (1,436)
Sodium Salt

>  <URL> (1,436)
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Closantel sodium.cdx

$$$$
Coumarin.cdx
csChFnd80/08181710342D

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>  <Formula> (1,437)
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PARP

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$$$$
Cyclandelate.cdx
csChFnd80/08181710342D

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>  <Formula> (1,438)
C17H24O3

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>  <Item Name> (1,438)
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>  <Catalog Number> (1,438)
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>  <Target> (1,438)
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>  <Form> (1,438)
Free Base

>  <URL> (1,438)
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456-59-7

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Cyclandelate.cdx

$$$$
Cyromazine.cdx
csChFnd80/08181710342D

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M  END
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>  <Formula> (1,439)
C6H10N6

>  <MolWeight> (1,439)
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>  <Item Name> (1,439)
Cyromazine

>  <Catalog Number> (1,439)
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>  <Synonyms> (1,439)
N/A

>  <Target> (1,439)
Antifection

>  <Form> (1,439)
Free base

>  <URL> (1,439)
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>  <CAS Number> (1,439)
66215-27-8

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Cyromazine.cdx

$$$$
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csChFnd80/08181710342D

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>  <Formula> (1,440)
C16H14F3N3O2S

>  <MolWeight> (1,440)
369.3614696

>  <Item Name> (1,440)
Dexlansoprazole

>  <Catalog Number> (1,440)
S4099

>  <Synonyms> (1,440)
N/A

>  <Target> (1,440)
Proton Pump

>  <Form> (1,440)
Free Base

>  <URL> (1,440)
http://www.selleckchem.com/products/dexlansoprazole.html

>  <CAS Number> (1,440)
138530-94-6

>  <ALogP> (1,440)
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Dexlansoprazole.cdx

$$$$
Doxofylline.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,441)
1441

>  <Formula> (1,441)
C11H14N4O4

>  <MolWeight> (1,441)
266.25326

>  <Item Name> (1,441)
Doxofylline

>  <Catalog Number> (1,441)
S4164

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
PDE

>  <Form> (1,441)
Free Base

>  <URL> (1,441)
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Doxofylline.cdx

$$$$
Dropropizine.cdx
csChFnd80/08181710342D

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>  <Formula> (1,442)
C13H20N2O2

>  <MolWeight> (1,442)
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>  <Item Name> (1,442)
Dropropizine

>  <Catalog Number> (1,442)
S4138

>  <Synonyms> (1,442)
N/A

>  <Target> (1,442)
Others

>  <Form> (1,442)
Free Base

>  <URL> (1,442)
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17692-31-8

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Dropropizine.cdx

$$$$
Ethamsylate.cdx
csChFnd80/08181710342D

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1443

>  <Formula> (1,443)
C10H17NO5S

>  <MolWeight> (1,443)
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Ethamsylate

>  <Catalog Number> (1,443)
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>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
Immunology & Inflammation related

>  <Form> (1,443)
Diethylamine

>  <URL> (1,443)
http://www.selleckchem.com/products/ethamsylate.html

>  <CAS Number> (1,443)
2624-44-4

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>  <Name> (1,443)
Ethamsylate.cdx

$$$$
isovaleramide.cdx
csChFnd80/08181710342D

  7  6  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,444)
1444

>  <Formula> (1,444)
C5H11NO

>  <MolWeight> (1,444)
101.14694

>  <Item Name> (1,444)
Isovaleramide

>  <Catalog Number> (1,444)
S4116

>  <Synonyms> (1,444)
N/A

>  <Target> (1,444)
Dehydrogenase

>  <Form> (1,444)
Free Base

>  <URL> (1,444)
http://www.selleckchem.com/products/isovaleramide.html

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541-46-8

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isovaleramide.cdx

$$$$
Mezlocillin sodium.cdx
csChFnd80/08181710342D

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Sodium Salt

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csChFnd80/08181710342D

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>  <Formula> (1,446)
C12H9N3O5

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STAT

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csChFnd80/08181710342D

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$$$$
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csChFnd80/08181710342D

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>  <Formula> (1,448)
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Salicylanilide.cdx

$$$$
Sasapyrine.cdx
csChFnd80/08181710342D

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1450

>  <Formula> (1,450)
C14H10O5

>  <MolWeight> (1,450)
258.2262

>  <Item Name> (1,450)
Sasapyrine

>  <Catalog Number> (1,450)
S4188

>  <Synonyms> (1,450)
N/A

>  <Target> (1,450)
COX

>  <Form> (1,450)
Free Base

>  <URL> (1,450)
http://www.selleckchem.com/products/sasapyrine.html

>  <CAS Number> (1,450)
552-94-3

>  <ALogP> (1,450)
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Sasapyrine.cdx

$$$$
Sulfaguanidine.cdx
csChFnd80/08181710342D

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M  END
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>  <Formula> (1,451)
C7H10N4O2S

>  <MolWeight> (1,451)
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Sulfaguanidine

>  <Catalog Number> (1,451)
S4175

>  <Synonyms> (1,451)
N/A

>  <Target> (1,451)
Antifection

>  <Form> (1,451)
Free Base

>  <URL> (1,451)
http://www.selleckchem.com/products/sulfaguanidine.html

>  <CAS Number> (1,451)
57-67-0

>  <ALogP> (1,451)
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Sulfaguanidine.cdx

$$$$
tiratricol.cdx
csChFnd80/08181710342D

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M  END
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>  <Formula> (1,452)
C14H9I3O4

>  <MolWeight> (1,452)
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S4185

>  <Synonyms> (1,452)
N/A

>  <Target> (1,452)
Others

>  <Form> (1,452)
Free Base

>  <URL> (1,452)
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>  <CAS Number> (1,452)
51-24-1

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tiratricol.cdx

$$$$
triclabendazole.cdx
csChFnd80/08181710342D

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M  END
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1453

>  <Formula> (1,453)
C14H9Cl3N2OS

>  <MolWeight> (1,453)
359.65806

>  <Item Name> (1,453)
Triclabendazole

>  <Catalog Number> (1,453)
S4114

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
Microtubule Associated

>  <Form> (1,453)
Free Base

>  <URL> (1,453)
http://www.selleckchem.com/products/triclabendazole.html

>  <CAS Number> (1,453)
68786-66-3

>  <ALogP> (1,453)
5.982

>  <HBA_Count> (1,453)
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1

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>  <Name> (1,453)
triclabendazole.cdx

$$$$
Trometamol.cdx
csChFnd80/08181710342D

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M  END
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1454

>  <Formula> (1,454)
C4H11NO3

>  <MolWeight> (1,454)
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Trometamol

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N/A

>  <Target> (1,454)
COX

>  <Form> (1,454)
Free Base

>  <URL> (1,454)
http://www.selleckchem.com/products/trometamol.html

>  <CAS Number> (1,454)
77-86-1

>  <ALogP> (1,454)
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Trometamol.cdx

$$$$
Uracil.cdx
csChFnd80/08181710342D

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>  <Formula> (1,455)
C4H4N2O2

>  <MolWeight> (1,455)
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>  <Item Name> (1,455)
Uracil

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S4177

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Others

>  <Form> (1,455)
Free Base

>  <URL> (1,455)
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>  <CAS Number> (1,455)
66-22-8

>  <ALogP> (1,455)
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>  <Name> (1,455)
Uracil.cdx

$$$$
CNX-2006.cdx
csChFnd80/08181710342D

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DUB

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PR-619.cdx

$$$$
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Primaquine diphosphate.cdx

$$$$
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csChFnd80/08181710342D

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Wnt/beta-catenin

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$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/08181710342D

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HDAC

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$$$$
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csChFnd80/08181710342D

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Antazoline HCl.cdx
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>  <Formula> (1,469)
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>  <Item Name> (1,469)
Antazoline HCl

>  <Catalog Number> (1,469)
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>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Histamine Receptor

>  <Form> (1,469)
Hydrochloride

>  <URL> (1,469)
http://www.selleckchem.com/products/antazoline-hcl.html

>  <CAS Number> (1,469)
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Antazoline HCl.cdx

$$$$
Azaguanine-8.cdx
csChFnd80/08181710342D

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>  <Formula> (1,470)
C4H4N6O

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Azaguanine-8

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S4194

>  <Synonyms> (1,470)
N/A

>  <Target> (1,470)
Others

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Free Base

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Azaguanine-8.cdx

$$$$
Bemegride.cdx
csChFnd80/08181710342D

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>  <Formula> (1,471)
C8H13NO2

>  <MolWeight> (1,471)
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>  <Item Name> (1,471)
Bemegride

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>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
GABA Receptor

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Free Base

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Bemegride.cdx

$$$$
Bergapten.cdx
csChFnd80/08181710342D

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>  <Formula> (1,472)
C12H8O4

>  <MolWeight> (1,472)
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>  <Item Name> (1,472)
Bergapten

>  <Catalog Number> (1,472)
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>  <Synonyms> (1,472)
N/A

>  <Target> (1,472)
DNA/RNA Synthesis

>  <Form> (1,472)
Free Base

>  <URL> (1,472)
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484-20-8

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Bergapten.cdx

$$$$
Broxyquinoline.cdx
csChFnd80/08181710342D

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>  <Formula> (1,473)
C9H5Br2NO

>  <MolWeight> (1,473)
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>  <Item Name> (1,473)
Broxyquinoline

>  <Catalog Number> (1,473)
S4195

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
Antifection

>  <Form> (1,473)
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>  <URL> (1,473)
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>  <CAS Number> (1,473)
521-74-4

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Broxyquinoline.cdx

$$$$
Cepharanthine.cdx
csChFnd80/08181710342D

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>  <Formula> (1,474)
C37H38N2O6

>  <MolWeight> (1,474)
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>  <Item Name> (1,474)
Cepharanthine

>  <Catalog Number> (1,474)
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>  <Synonyms> (1,474)
N/A

>  <Target> (1,474)
TNF-alpha

>  <Form> (1,474)
Free Base

>  <URL> (1,474)
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481-49-2

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Cepharanthine.cdx

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/08181710342D

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Deoxycorticosterone acetate

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Adrenergic Receptor

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Deoxycorticosterone acetate.cdx

$$$$
dirithromycin.cdx
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>  <Mol_ID> (1,476)
1476

>  <Formula> (1,476)
C42H78N2O14

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Dirithromycin

>  <Catalog Number> (1,476)
S4213

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
Antifection

>  <Form> (1,476)
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>  <URL> (1,476)
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>  <CAS Number> (1,476)
62013-04-1

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dirithromycin.cdx

$$$$
domiphen bromide.cdx
csChFnd80/08181710342D

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>  <Formula> (1,477)
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>  <Item Name> (1,477)
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N/A

>  <Target> (1,477)
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domiphen bromide.cdx

$$$$
Doxylamine succinate.cdx
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M  END
>  <Mol_ID> (1,478)
1478

>  <Formula> (1,478)
C21H28N2O5

>  <MolWeight> (1,478)
388.45742

>  <Item Name> (1,478)
Doxylamine Succinate

>  <Catalog Number> (1,478)
S4240

>  <Synonyms> (1,478)
N/A

>  <Target> (1,478)
Histamine Receptor

>  <Form> (1,478)
Succinate

>  <URL> (1,478)
http://www.selleckchem.com/products/doxylamine-succinate.html

>  <CAS Number> (1,478)
562-10-7

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Doxylamine succinate.cdx

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,479)
1479

>  <Formula> (1,479)
C18H23N3O5

>  <MolWeight> (1,479)
361.39232

>  <Item Name> (1,479)
Ethacridine lactate monohydrate

>  <Catalog Number> (1,479)
S4196

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
Antifection

>  <Form> (1,479)
Lactate

>  <URL> (1,479)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

>  <CAS Number> (1,479)
6402-23-9

>  <ALogP> (1,479)
1.592

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>  <HBD_Count> (1,479)
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>  <Name> (1,479)
Ethacridine lactate monohydrate.cdx

$$$$
Florfenicol.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,480)
1480

>  <Formula> (1,480)
C12H14Cl2FNO4S

>  <MolWeight> (1,480)
358.2132632

>  <Item Name> (1,480)
Florfenicol

>  <Catalog Number> (1,480)
S4201

>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
Antifection

>  <Form> (1,480)
Free Base

>  <URL> (1,480)
http://www.selleckchem.com/products/florfenicol.html

>  <CAS Number> (1,480)
73231-34-2

>  <ALogP> (1,480)
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>  <HBD_Count> (1,480)
2

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6

>  <Name> (1,480)
Florfenicol.cdx

$$$$
Furaltadone HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,481)
1481

>  <Formula> (1,481)
C13H17ClN4O6

>  <MolWeight> (1,481)
360.75028

>  <Item Name> (1,481)
Furaltadone HCl

>  <Catalog Number> (1,481)
S4203

>  <Synonyms> (1,481)
N/A

>  <Target> (1,481)
Antifection

>  <Form> (1,481)
Hydrochloride

>  <URL> (1,481)
http://www.selleckchem.com/products/furaltadone-hcl.html

>  <CAS Number> (1,481)
3759-92-0

>  <ALogP> (1,481)
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>  <HBA_Count> (1,481)
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>  <HBD_Count> (1,481)
0

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>  <Name> (1,481)
Furaltadone HCl.cdx

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/08181710342D

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C26H30ClN3O6

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Nicardipine HCl

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S4181

>  <Synonyms> (1,482)
N/A

>  <Target> (1,482)
Calcium Channel

>  <Form> (1,482)
Hydrochloride

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

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54527-84-3

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$$$$
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csChFnd80/08181710342D

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1483

>  <Formula> (1,483)
C18H22N2O

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>  <Item Name> (1,483)
NLG919

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S7111

>  <Synonyms> (1,483)
N/A

>  <Target> (1,483)
IDO

>  <Form> (1,483)
Free Base

>  <URL> (1,483)
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1402836-58-1

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NLG-919.cdx

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/08181710342D

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>  <Formula> (1,484)
C11H12ClN5

>  <MolWeight> (1,484)
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>  <Item Name> (1,484)
Phenazopyridine HCl

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S4235

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
Sodium Channel

>  <Form> (1,484)
Hydrochloride

>  <URL> (1,484)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (1,484)
136-40-3

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Phenazopyridine hydrochloride.cdx

$$$$
Serotonin hydrochloride.cdx
csChFnd80/08181710342D

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>  <Formula> (1,485)
C10H13ClN2O

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Serotonin HCl

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>  <Synonyms> (1,485)
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>  <Target> (1,485)
5-HT Receptor

>  <Form> (1,485)
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Serotonin hydrochloride.cdx

$$$$
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csChFnd80/08181710342D

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>  <Formula> (1,486)
C6H10NaO6

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Vitamin

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Sodium Salt

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Sodium ascorbate.cdx

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sucralose.cdx
csChFnd80/08181710342D

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>  <Formula> (1,487)
C12H19Cl3O8

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>  <Item Name> (1,487)
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>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
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>  <Form> (1,487)
Free Base

>  <URL> (1,487)
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56038-13-2

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sucralose.cdx

$$$$
teriflunomide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,488)
1488

>  <Formula> (1,488)
C12H9F3N2O2

>  <MolWeight> (1,488)
270.2072696

>  <Item Name> (1,488)
Teriflunomide

>  <Catalog Number> (1,488)
S4169

>  <Synonyms> (1,488)
N/A

>  <Target> (1,488)
Dehydrogenase,Immunology & Inflammation 

>  <Form> (1,488)
Free Base

>  <URL> (1,488)
http://www.selleckchem.com/products/teriflunomide.html

>  <CAS Number> (1,488)
108605-62-5

>  <ALogP> (1,488)
2.091

>  <HBA_Count> (1,488)
1

>  <HBD_Count> (1,488)
2

>  <Num_RotatableBonds> (1,488)
3

>  <Name> (1,488)
teriflunomide.cdx

$$$$
Valnemulin HCl.cdx
csChFnd80/08181710342D

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  2 39  1  1  0  0  0
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  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (1,489)
1489

>  <Formula> (1,489)
C31H53ClN2O5S

>  <MolWeight> (1,489)
601.28092

>  <Item Name> (1,489)
Valnemulin HCl

>  <Catalog Number> (1,489)
S4216

>  <Synonyms> (1,489)
N/A

>  <Target> (1,489)
Antifection

>  <Form> (1,489)
Hydrochloride

>  <URL> (1,489)
http://www.selleckchem.com/products/valnemulin-hcl.html

>  <CAS Number> (1,489)
133868-46-9

>  <ALogP> (1,489)
4.048

>  <HBA_Count> (1,489)
4

>  <HBD_Count> (1,489)
3

>  <Num_RotatableBonds> (1,489)
10

>  <Name> (1,489)
Valnemulin HCl.cdx

$$$$
b-AP15.cdx
csChFnd80/08181710342D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,490)
1490

>  <Formula> (1,490)
C22H17N3O6

>  <MolWeight> (1,490)
419.38688

>  <Item Name> (1,490)
b-AP15

>  <Catalog Number> (1,490)
S4920

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
DUB

>  <Form> (1,490)
Free Base

>  <URL> (1,490)
http://www.selleckchem.com/products/b-ap15.html

>  <CAS Number> (1,490)
1009817-63-3

>  <ALogP> (1,490)
3.653

>  <HBA_Count> (1,490)
2

>  <HBD_Count> (1,490)
0

>  <Num_RotatableBonds> (1,490)
5

>  <Name> (1,490)
b-AP15.cdx

$$$$
cetrimonium bromide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,491)
1491

>  <Formula> (1,491)
C19H42BrN

>  <MolWeight> (1,491)
364.44748

>  <Item Name> (1,491)
Cetrimonium Bromide

>  <Catalog Number> (1,491)
S4242

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
Antifection

>  <Form> (1,491)
Free Base

>  <URL> (1,491)
http://www.selleckchem.com/products/cetrimonium-bromide.html

>  <CAS Number> (1,491)
57-09-0

>  <ALogP> (1,491)
3.35

>  <HBA_Count> (1,491)
0

>  <HBD_Count> (1,491)
0

>  <Num_RotatableBonds> (1,491)
15

>  <Name> (1,491)
cetrimonium bromide.cdx

$$$$
DBeQ.cdx
csChFnd80/08181710342D

 26 29  0  0  0  0  0  0  0  0999 V2000
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p97

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$$$$
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>  <MolWeight> (1,493)
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>  <Synonyms> (1,493)
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>  <Target> (1,493)
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>  <Form> (1,493)
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>  <URL> (1,493)
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>  <Name> (1,493)
Difluprednate.cdx

$$$$
Diminazene aceturate.cdx
csChFnd80/08181710342D

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Diminazene aceturate.cdx

$$$$
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csChFnd80/08181710342D

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Dopamine Receptor

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Free Base

>  <URL> (1,495)
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Droperidol.cdx

$$$$
Dydrogesterone.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,496)
1496

>  <Formula> (1,496)
C21H28O2

>  <MolWeight> (1,496)
312.44582

>  <Item Name> (1,496)
Dydrogesterone

>  <Catalog Number> (1,496)
S4097

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
Others

>  <Form> (1,496)
Free Base

>  <URL> (1,496)
http://www.selleckchem.com/products/dydrogesterone.html

>  <CAS Number> (1,496)
152-62-5

>  <ALogP> (1,496)
3.415

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>  <Name> (1,496)
Dydrogesterone.cdx

$$$$
Eprosartan mesylate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,497)
1497

>  <Formula> (1,497)
C24H28N2O7S2

>  <MolWeight> (1,497)
520.61832

>  <Item Name> (1,497)
Eprosartan Mesylate

>  <Catalog Number> (1,497)
S4102

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
RAAS

>  <Form> (1,497)
Mesylate

>  <URL> (1,497)
http://www.selleckchem.com/products/eprosartan-mesylate.html

>  <CAS Number> (1,497)
144143-96-4

>  <ALogP> (1,497)
4.418

>  <HBA_Count> (1,497)
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>  <HBD_Count> (1,497)
0

>  <Num_RotatableBonds> (1,497)
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>  <Name> (1,497)
Eprosartan mesylate.cdx

$$$$
Esmolol hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,498)
1498

>  <Formula> (1,498)
C16H26ClNO4

>  <MolWeight> (1,498)
331.83494

>  <Item Name> (1,498)
Esmolol HCl

>  <Catalog Number> (1,498)
S4100

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
Adrenergic Receptor

>  <Form> (1,498)
Hydrochloride

>  <URL> (1,498)
http://www.selleckchem.com/products/esmolol-hcl.html

>  <CAS Number> (1,498)
81161-17-3, 81147-92-4(free base)

>  <ALogP> (1,498)
2.36

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3

>  <HBD_Count> (1,498)
2

>  <Num_RotatableBonds> (1,498)
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>  <Name> (1,498)
Esmolol hydrochloride.cdx

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,499)
1499

>  <Formula> (1,499)
C15H21ClN2O2

>  <MolWeight> (1,499)
296.79244

>  <Item Name> (1,499)
Fenspiride HCl
Fenspiride HCl

>  <Catalog Number> (1,499)
S4090

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
Phospholipase (e.g. PLA)

>  <Form> (1,499)
Hydrochloride

>  <URL> (1,499)
http://www.selleckchem.com/products/Fenspiride-hcl.html

>  <CAS Number> (1,499)
5053-08-7, 5053-06-5(free base)

>  <ALogP> (1,499)
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>  <Name> (1,499)
Fenspiride hydrochloride.cdx

$$$$
flumethasone.cdx
csChFnd80/08181710342D

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$$$$
ifenprodil tartrate.cdx
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M  END
>  <Mol_ID> (1,504)
1504

>  <Formula> (1,504)
C46H60N2O10

>  <MolWeight> (1,504)
800.976

>  <Item Name> (1,504)
Ifenprodil Tartrate

>  <Catalog Number> (1,504)
S4091

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
NMDAR

>  <Form> (1,504)
Tartrate

>  <URL> (1,504)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

>  <CAS Number> (1,504)
23210-58-4

>  <ALogP> (1,504)
0.638

>  <HBA_Count> (1,504)
2

>  <HBD_Count> (1,504)
6

>  <Num_RotatableBonds> (1,504)
13

>  <Name> (1,504)
ifenprodil tartrate.cdx

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,505)
1505

>  <Formula> (1,505)
C18H30ClNO3

>  <MolWeight> (1,505)
343.8887

>  <Item Name> (1,505)
Levobetaxolol HCl

>  <Catalog Number> (1,505)
S4085

>  <Synonyms> (1,505)
N/A

>  <Target> (1,505)
Adrenergic Receptor

>  <Form> (1,505)
Hydrochloride

>  <URL> (1,505)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

>  <CAS Number> (1,505)
116209-55-3, 93221-48-8(free base)

>  <ALogP> (1,505)
2.959

>  <HBA_Count> (1,505)
2

>  <HBD_Count> (1,505)
2

>  <Num_RotatableBonds> (1,505)
11

>  <Name> (1,505)
levobetaxolol hydrochloride.cdx

$$$$
lomerizine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,506)
1506

>  <Formula> (1,506)
C27H32Cl2F2N2O3

>  <MolWeight> (1,506)
541.4573864

>  <Item Name> (1,506)
Lomerizine 2HCl

>  <Catalog Number> (1,506)
S4084

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
Calcium Channel

>  <Form> (1,506)
Dihydrochloride

>  <URL> (1,506)
http://www.selleckchem.com/products/lomerizine-hcl.html

>  <CAS Number> (1,506)
101477-54-7, 101477-55-8(free base)

>  <ALogP> (1,506)
6.182

>  <HBA_Count> (1,506)
3

>  <HBD_Count> (1,506)
0

>  <Num_RotatableBonds> (1,506)
8

>  <Name> (1,506)
lomerizine hydrochloride.cdx

$$$$
loxapine succinate.cdx
csChFnd80/08181710342D

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C22H24ClN3O5

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Loxapine Succinate

>  <Catalog Number> (1,507)
S4086

>  <Synonyms> (1,507)
N/A

>  <Target> (1,507)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,507)
Succinate

>  <URL> (1,507)
http://www.selleckchem.com/products/loxapine-succinate.html

>  <CAS Number> (1,507)
27833-64-3

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loxapine succinate.cdx

$$$$
MDBN.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,508)
1508

>  <Formula> (1,508)
C9H7NO4

>  <MolWeight> (1,508)
193.15618

>  <Item Name> (1,508)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Catalog Number> (1,508)
S4921

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
Tyrosinase,p97,Syk,Src

>  <Form> (1,508)
Free Base

>  <URL> (1,508)
http://www.selleckchem.com/products/mdbn.html

>  <CAS Number> (1,508)
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0

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2

>  <Name> (1,508)
MDBN.cdx

$$$$
E-64.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,509)
1509

>  <Formula> (1,509)
C15H27N5O5

>  <MolWeight> (1,509)
357.40538

>  <Item Name> (1,509)
E-64

>  <Catalog Number> (1,509)
S7379

>  <Synonyms> (1,509)
N/A

>  <Target> (1,509)
Cysteine Protease

>  <Form> (1,509)
Free Base

>  <URL> (1,509)
http://www.selleckchem.com/products/e-64.html

>  <CAS Number> (1,509)
66701-25-5

>  <ALogP> (1,509)
-0.864

>  <HBA_Count> (1,509)
4

>  <HBD_Count> (1,509)
4

>  <Num_RotatableBonds> (1,509)
12

>  <Name> (1,509)
E-64.cdx

$$$$
Pramoxine hydrochloride.cdx
csChFnd80/08181710342D

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   14.6182    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,510)
1510

>  <Formula> (1,510)
C17H28ClNO3

>  <MolWeight> (1,510)
329.86212

>  <Item Name> (1,510)
Pramoxine HCl

>  <Catalog Number> (1,510)
S4092

>  <Synonyms> (1,510)
N/A

>  <Target> (1,510)
Others

>  <Form> (1,510)
Hydrochloride

>  <URL> (1,510)
http://www.selleckchem.com/products/pramoxine-hcl.html

>  <CAS Number> (1,510)
637-58-1

>  <ALogP> (1,510)
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>  <HBD_Count> (1,510)
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>  <Name> (1,510)
Pramoxine hydrochloride.cdx

$$$$
PYR 41.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,511)
1511

>  <Formula> (1,511)
C17H13N3O7

>  <MolWeight> (1,511)
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>  <Item Name> (1,511)
PYR-41

>  <Catalog Number> (1,511)
S7129

>  <Synonyms> (1,511)
N/A

>  <Target> (1,511)
E1 Activating

>  <Form> (1,511)
Free Base

>  <URL> (1,511)
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>  <CAS Number> (1,511)
418805-02-4

>  <ALogP> (1,511)
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>  <HBA_Count> (1,511)
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>  <HBD_Count> (1,511)
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>  <Name> (1,511)
PYR 41.cdx

$$$$
spiramycin.cdx
csChFnd80/08181710342D

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>  <Formula> (1,512)
C43H74N2O14

>  <MolWeight> (1,512)
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>  <Item Name> (1,512)
Spiramycin

>  <Catalog Number> (1,512)
S4082

>  <Synonyms> (1,512)
N/A

>  <Target> (1,512)
Antifection

>  <Form> (1,512)
Free Base

>  <URL> (1,512)
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>  <CAS Number> (1,512)
8025-81-8

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>  <Name> (1,512)
spiramycin.cdx

$$$$
Voglibose.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,513)
1513

>  <Formula> (1,513)
C10H21NO7

>  <MolWeight> (1,513)
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>  <Item Name> (1,513)
Voglibose

>  <Catalog Number> (1,513)
S4101

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
Others

>  <Form> (1,513)
Free Base

>  <URL> (1,513)
http://www.selleckchem.com/products/voglibose.html

>  <CAS Number> (1,513)
83480-29-9

>  <ALogP> (1,513)
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Voglibose.cdx

$$$$
Bromosporine.cdx
csChFnd80/08181710342D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,514)
1514

>  <Formula> (1,514)
C17H20N6O4S

>  <MolWeight> (1,514)
404.4435

>  <Item Name> (1,514)
Bromosporine

>  <Catalog Number> (1,514)
S7233

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
Epigenetic Reader Domain

>  <Form> (1,514)
Free Base

>  <URL> (1,514)
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>  <Name> (1,514)
Bromosporine.cdx

$$$$
Azaperone.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,515)
1515

>  <Formula> (1,515)
C19H22FN3O

>  <MolWeight> (1,515)
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>  <Item Name> (1,515)
Azaperone

>  <Catalog Number> (1,515)
S4219

>  <Synonyms> (1,515)
N/A

>  <Target> (1,515)
Dopamine Receptor

>  <Form> (1,515)
Free Base

>  <URL> (1,515)
http://www.selleckchem.com/products/azaperone.html

>  <CAS Number> (1,515)
1649-18-9

>  <ALogP> (1,515)
3.368

>  <HBA_Count> (1,515)
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>  <Name> (1,515)
Azaperone.cdx

$$$$
Benzbromarone .cdx
csChFnd80/08181710342D

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M  END
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C17H12Br2O3

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Benzbromarone

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S4221

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N/A

>  <Target> (1,516)
P450 (e.g. CYP17)

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Free Base

>  <URL> (1,516)
http://www.selleckchem.com/products/benzbromarone.html

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3562-84-3

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$$$$
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csChFnd80/08181710342D

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1517

>  <Formula> (1,517)
C27H42ClNO2

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Benzethonium chloride

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S4162

>  <Synonyms> (1,517)
N/A

>  <Target> (1,517)
AChR

>  <Form> (1,517)
Chloride

>  <URL> (1,517)
http://www.selleckchem.com/products/benzethonium-chloride.html

>  <CAS Number> (1,517)
121-54-0

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Benzethonium chloride.cdx

$$$$
Benzocaine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,518)
1518

>  <Formula> (1,518)
C9H11NO2

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Benzocaine

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N/A

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Sodium Channel

>  <Form> (1,518)
Free Base

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94-09-7

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Benzocaine.cdx

$$$$
Benzoic acid .cdx
csChFnd80/08181710342D

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1519

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C7H6O2

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Benzoic acid

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S4161

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N/A

>  <Target> (1,519)
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Free Base

>  <URL> (1,519)
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Benzoic acid .cdx

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/08181710342D

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1520

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C16H17N2NaO4S

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Penicillin G Sodium

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N/A

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Antifection

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Sodium Salt

>  <URL> (1,520)
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69-57-8

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Benzylpenicillin sodium.cdx

$$$$
Bezafibrate .cdx
csChFnd80/08181710342D

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csChFnd80/08181710342D

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csChFnd80/08181710342D

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csChFnd80/08181710342D

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M  END
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C52H74Cl2O18

>  <MolWeight> (1,528)
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>  <Item Name> (1,528)
Fidaxomicin

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S4227

>  <Synonyms> (1,528)
N/A

>  <Target> (1,528)
DNA/RNA Synthes

>  <Form> (1,528)
Free Base

>  <URL> (1,528)
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>  <CAS Number> (1,528)
873857-62-6

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fidaxomicin.cdx

$$$$
Fluorometholone Acetate.cdx
csChFnd80/08181710342D

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1529

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Fluorometholone Acetate

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>  <Synonyms> (1,529)
N/A

>  <Target> (1,529)
Glucocorticoid Receptor

>  <Form> (1,529)
Free Base

>  <URL> (1,529)
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>  <CAS Number> (1,529)
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Fluorometholone Acetate.cdx

$$$$
Isosorbide.cdx
csChFnd80/08181710342D

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1530

>  <Formula> (1,530)
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652-67-5

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Isosorbide.cdx

$$$$
Liothyronine Sodium.cdx
csChFnd80/08181710342D

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C15H11I3NNaO4

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Liothyronine Sodium

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N/A

>  <Target> (1,531)
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55-06-1

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>  <Name> (1,531)
Liothyronine Sodium.cdx

$$$$
mevastatin.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,532)
1532

>  <Formula> (1,532)
C23H34O5

>  <MolWeight> (1,532)
390.51306

>  <Item Name> (1,532)
Mevastatin

>  <Catalog Number> (1,532)
S4223

>  <Synonyms> (1,532)
N/A

>  <Target> (1,532)
HMG-CoA Reductase

>  <Form> (1,532)
Free Base

>  <URL> (1,532)
http://www.selleckchem.com/products/mevastatin.html

>  <CAS Number> (1,532)
73573-88-3

>  <ALogP> (1,532)
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>  <Name> (1,532)
mevastatin.cdx

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/08181710342D

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    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,533)
1533

>  <Formula> (1,533)
C11H18ClNO

>  <MolWeight> (1,533)
215.71972

>  <Item Name> (1,533)
Mexiletine HCl

>  <Catalog Number> (1,533)
S4225

>  <Synonyms> (1,533)
N/A

>  <Target> (1,533)
Sodium Channel

>  <Form> (1,533)
Hydrochloride

>  <URL> (1,533)
http://www.selleckchem.com/products/mexiletine-hcl.html

>  <CAS Number> (1,533)
5370-01-4

>  <ALogP> (1,533)
2.716

>  <HBA_Count> (1,533)
1

>  <HBD_Count> (1,533)
1

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3

>  <Name> (1,533)
Mexiletine Hydrochloride.cdx

$$$$
Montelukast sodium.cdx
csChFnd80/08181710342D

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1534

>  <Formula> (1,534)
C35H35ClNNaO3S

>  <MolWeight> (1,534)
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>  <Item Name> (1,534)
Montelukast Sodium

>  <Catalog Number> (1,534)
S4211

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
LTR

>  <Form> (1,534)
Sodium Salt

>  <URL> (1,534)
http://www.selleckchem.com/products/montelukast-sodium.html

>  <CAS Number> (1,534)
151767-02-1

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>  <Name> (1,534)
Montelukast sodium.cdx

$$$$
Nithiamide.cdx
csChFnd80/08181710342D

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1535

>  <Formula> (1,535)
C5H5N3O3S

>  <MolWeight> (1,535)
187.1765

>  <Item Name> (1,535)
Nithiamide

>  <Catalog Number> (1,535)
S4232

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
Antifection

>  <Form> (1,535)
Free Base

>  <URL> (1,535)
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>  <Name> (1,535)
Nithiamide.cdx

$$$$
NSC 405020.cdx
csChFnd80/08181710342D

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>  <Formula> (1,536)
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STK029746

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MMP

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NSC 405020.cdx

$$$$
Oxaprozin.cdx
csChFnd80/08181710342D

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M  END
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1537

>  <Formula> (1,537)
C18H15NO3

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Oxaprozin

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S4230

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N/A

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COX

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Free Base

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

>  <CAS Number> (1,537)
21256-18-8

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>  <Name> (1,537)
Oxaprozin.cdx

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,538)
1538

>  <Formula> (1,538)
C17H29ClN2O3

>  <MolWeight> (1,538)
344.87676

>  <Item Name> (1,538)
Oxybuprocaine HCl

>  <Catalog Number> (1,538)
S4229

>  <Synonyms> (1,538)
N/A

>  <Target> (1,538)
Sodium Channel

>  <Form> (1,538)
Hydrochloride

>  <URL> (1,538)
http://www.selleckchem.com/products/oxybuprocaine-hcl.html

>  <CAS Number> (1,538)
5987-82-6

>  <ALogP> (1,538)
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11

>  <Name> (1,538)
Oxybuprocaine HCl.cdx

$$$$
pheniramine maleate .cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,539)
1539

>  <Formula> (1,539)
C20H24N2O4

>  <MolWeight> (1,539)
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>  <Item Name> (1,539)
Pheniramine Maleate

>  <Catalog Number> (1,539)
S4045

>  <Synonyms> (1,539)
N/A

>  <Target> (1,539)
Histamine Receptor

>  <Form> (1,539)
Maleate

>  <URL> (1,539)
http://www.selleckchem.com/products/pheniramine-maleate.html

>  <CAS Number> (1,539)
132-20-7

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0

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>  <Name> (1,539)
pheniramine maleate .cdx

$$$$
Pilocarpine HCl.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,540)
1540

>  <Formula> (1,540)
C11H17ClN2O2

>  <MolWeight> (1,540)
244.71788

>  <Item Name> (1,540)
Pilocarpine HCl

>  <Catalog Number> (1,540)
S4231

>  <Synonyms> (1,540)
N/A

>  <Target> (1,540)
AChR

>  <Form> (1,540)
HCl

>  <URL> (1,540)
http://www.selleckchem.com/products/pilocarpine-hcl.html

>  <CAS Number> (1,540)
54-71-7

>  <ALogP> (1,540)
1.347

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0

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>  <Name> (1,540)
Pilocarpine HCl.cdx

$$$$
Piperacillin Sodium.cdx
csChFnd80/08181710342D

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N/A

>  <Target> (1,541)
Antifection

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$$$$
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csChFnd80/08181710342D

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>  <Formula> (1,542)
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Tolperisone HCl.cdx

$$$$
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 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,547)
1547

>  <Formula> (1,547)
C22H32ClN3O7

>  <MolWeight> (1,547)
485.95838

>  <Item Name> (1,547)
Prucalopride Succinat

>  <Catalog Number> (1,547)
S4247

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
5-HT Receptor

>  <Form> (1,547)
Succinat

>  <URL> (1,547)
http://www.selleckchem.com/products/prucalopride-succinat.html

>  <CAS Number> (1,547)
179474-85-2

>  <ALogP> (1,547)
-2.338

>  <HBA_Count> (1,547)
5

>  <HBD_Count> (1,547)
2

>  <Num_RotatableBonds> (1,547)
9

>  <Name> (1,547)
Prucalopride succinat.cdx

$$$$
Bromfenac sodium.cdx
csChFnd80/08181710342D

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    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  2  0  0  0  0
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 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,548)
1548

>  <Formula> (1,548)
C15H11BrNNaO3

>  <MolWeight> (1,548)
356.14651

>  <Item Name> (1,548)
Bromfenac Sodium

>  <Catalog Number> (1,548)
S4248

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
COX

>  <Form> (1,548)
Sodium Salt

>  <URL> (1,548)
http://www.selleckchem.com/products/bromfenac-sodium.html

>  <CAS Number> (1,548)
91714-93-1

>  <ALogP> (1,548)
1.426

>  <HBA_Count> (1,548)
1

>  <HBD_Count> (1,548)
1

>  <Num_RotatableBonds> (1,548)
4

>  <Name> (1,548)
Bromfenac sodium.cdx

$$$$
Flopropione.cdx
csChFnd80/08181710342D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,549)
1549

>  <Formula> (1,549)
C9H10O4

>  <MolWeight> (1,549)
182.1733

>  <Item Name> (1,549)
Flopropione

>  <Catalog Number> (1,549)
S4249

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
5-HT Receptor

>  <Form> (1,549)
Free Base

>  <URL> (1,549)
http://www.selleckchem.com/products/flopropione.html

>  <CAS Number> (1,549)
2295-58-1

>  <ALogP> (1,549)
1.51

>  <HBA_Count> (1,549)
1

>  <HBD_Count> (1,549)
3

>  <Num_RotatableBonds> (1,549)
2

>  <Name> (1,549)
Flopropione.cdx

$$$$
S4246.cdx
csChFnd80/08181710342D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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A   12
relative stereochemistry
M  END
>  <Mol_ID> (1,550)
1550

>  <Formula> (1,550)
C9H12ClNR

>  <MolWeight> (1,550)
169.65128

>  <Item Name> (1,550)
Tranylcypromine (2-PCPA) HCl

>  <Catalog Number> (1,550)
S4246

>  <Synonyms> (1,550)
N/A

>  <Target> (1,550)
MAO

>  <Form> (1,550)
Hydrochloride

>  <URL> (1,550)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

>  <CAS Number> (1,550)
4548-34-9

>  <ALogP> (1,550)
2.309

>  <HBA_Count> (1,550)
0

>  <HBD_Count> (1,550)
1

>  <Num_RotatableBonds> (1,550)
1

>  <Name> (1,550)
S4246.cdx

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/08181710342D

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  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
1551

>  <Formula> (1,551)
C11H12N4O3S

>  <MolWeight> (1,551)
280.30298

>  <Item Name> (1,551)
Sulfamethoxypyridazine

>  <Catalog Number> (1,551)
S4250

>  <Synonyms> (1,551)
N/A

>  <Target> (1,551)
Antifection

>  <Form> (1,551)
Free Base

>  <URL> (1,551)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

>  <CAS Number> (1,551)
80-35-3

>  <ALogP> (1,551)
1.014

>  <HBA_Count> (1,551)
5

>  <HBD_Count> (1,551)
2

>  <Num_RotatableBonds> (1,551)
4

>  <Name> (1,551)
Sulfamethoxypyridazine.cdx

$$$$
Phenothiazine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,552)
1552

>  <Formula> (1,552)
C12H9NS

>  <MolWeight> (1,552)
199.27156

>  <Item Name> (1,552)
Phenothiazine

>  <Catalog Number> (1,552)
S4251

>  <Synonyms> (1,552)
N/A

>  <Target> (1,552)
Dopamine Receptor

>  <Form> (1,552)
Free Base

>  <URL> (1,552)
http://www.selleckchem.com/products/phenothiazine.html

>  <CAS Number> (1,552)
92-84-2

>  <ALogP> (1,552)
3.668

>  <HBA_Count> (1,552)
0

>  <HBD_Count> (1,552)
1

>  <Num_RotatableBonds> (1,552)
0

>  <Name> (1,552)
Phenothiazine.cdx

$$$$
Mechlorethamine HCl.cdx
csChFnd80/08181710342D

  9  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,553)
1553

>  <Formula> (1,553)
C5H12Cl3N

>  <MolWeight> (1,553)
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>  <Item Name> (1,553)
Mechlorethamine HCl

>  <Catalog Number> (1,553)
S4252

>  <Synonyms> (1,553)
N/A

>  <Target> (1,553)
DNA/RNA Synthesis

>  <Form> (1,553)
Hydrochloride

>  <URL> (1,553)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

>  <CAS Number> (1,553)
55-86-7

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Mechlorethamine HCl.cdx

$$$$
Epinastine HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,554)
1554

>  <Formula> (1,554)
C16H16ClN3

>  <MolWeight> (1,554)
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>  <Item Name> (1,554)
Epinastine HCl

>  <Catalog Number> (1,554)
S4253

>  <Synonyms> (1,554)
N/A

>  <Target> (1,554)
Histamine Receptor

>  <Form> (1,554)
Hydrochloride

>  <URL> (1,554)
http://www.selleckchem.com/products/epinastine-hcl.html

>  <CAS Number> (1,554)
108929-04-0

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>  <Name> (1,554)
Epinastine HCl.cdx

$$$$
AZD3514.cdx
csChFnd80/08181710342D

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1555

>  <Formula> (1,555)
C25H32F3N7O2

>  <MolWeight> (1,555)
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AZD3514

>  <Catalog Number> (1,555)
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N/A

>  <Target> (1,555)
Androgen Receptor

>  <Form> (1,555)
Free Base

>  <URL> (1,555)
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>  <CAS Number> (1,555)
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AZD3514.cdx

$$$$
PD123319.cdx
csChFnd80/08181710342D

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>  <Formula> (1,556)
C31H32N4O3

>  <MolWeight> (1,556)
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RAAS

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130663-39-7

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PD123319.cdx

$$$$
SKI II (SphK-I2).cdx
csChFnd80/08181710342D

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C15H11ClN2OS

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SKI II

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>  <Synonyms> (1,557)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (1,557)
S1P Receptor

>  <Form> (1,557)
Free Base

>  <URL> (1,557)
http://www.selleckchem.com/products/ski-ii.html

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312636-16-1

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SKI II (SphK-I2).cdx

$$$$
HA14-1.cdx
csChFnd80/08181710342D

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1558

>  <Formula> (1,558)
C17H17BrN2O5

>  <MolWeight> (1,558)
409.23128

>  <Item Name> (1,558)
HA14-1

>  <Catalog Number> (1,558)
S1071

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HA141

>  <Target> (1,558)
Bcl-2

>  <Form> (1,558)
Free Base

>  <URL> (1,558)
http://www.selleckchem.com/products/HA14-1.html

>  <CAS Number> (1,558)
65673-63-4

>  <ALogP> (1,558)
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>  <Name> (1,558)
HA14-1.cdx

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,559)
1559

>  <Formula> (1,559)
C16H17N3O4S

>  <MolWeight> (1,559)
347.38888

>  <Item Name> (1,559)
Cephalexin (Cefalexin)

>  <Catalog Number> (1,559)
S1502

>  <Synonyms> (1,559)
Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (1,559)
Antifection

>  <Form> (1,559)
Free Base

>  <URL> (1,559)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

>  <CAS Number> (1,559)
15686-71-2

>  <ALogP> (1,559)
-2.255

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>  <Name> (1,559)
CEPHALEXIN (cephalexin).cdx

$$$$
Mitoxantrone.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,560)
1560

>  <Formula> (1,560)
C22H28N4O6

>  <MolWeight> (1,560)
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>  <Item Name> (1,560)
Mitoxantrone

>  <Catalog Number> (1,560)
S1889

>  <Synonyms> (1,560)
Novantrone

>  <Target> (1,560)
Topoisomerase

>  <Form> (1,560)
Free Base

>  <URL> (1,560)
http://www.selleckchem.com/products/Mitoxantrone.html

>  <CAS Number> (1,560)
65271-80-9

>  <ALogP> (1,560)
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>  <Name> (1,560)
Mitoxantrone.cdx

$$$$
Bazedoxifene acetate.cdx
csChFnd80/08181710342D

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Bazedoxifene Acetate

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>  <Target> (1,561)
Estrogen/progestogen Receptor

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Acetate

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$$$$
Aloe-emodin.cdx
csChFnd80/08181710342D

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1562

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C15H10O5

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Aloe-emodin

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S2259

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N/A

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Antifection

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Free Base

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481-72-1

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Aloe-emodin.cdx

$$$$
OC000459.cdx
csChFnd80/08181710342D

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GPR
GPR

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Free Base

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851723-84-7, 950688-14-9 (sodium salt)

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OC000459.cdx

$$$$
Verapamil HCl.cdx
csChFnd80/08181710342D

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Calcium Channel

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Verapamil HCl.cdx

$$$$
VX-745.cdx
csChFnd80/08181710342D

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Akt

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JAK

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csChFnd80/08181710342D

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csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,588)
1588

>  <Formula> (1,588)
C28H40BrN7O4

>  <MolWeight> (1,588)
618.5657

>  <Item Name> (1,588)
SGC 0946

>  <Catalog Number> (1,588)
S7079

>  <Synonyms> (1,588)
N/A

>  <Target> (1,588)
Histone Methyltransferase

>  <Form> (1,588)
Free Base

>  <URL> (1,588)
http://www.selleckchem.com/products/sgc-0946.html

>  <ALogP> (1,588)
3.278

>  <HBA_Count> (1,588)
4

>  <HBD_Count> (1,588)
5

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10

>  <Name> (1,588)
SGC 0946.cdx

$$$$
Erastin.cdx
csChFnd80/08181710342D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,589)
1589

>  <Formula> (1,589)
C30H31ClN4O4

>  <MolWeight> (1,589)
547.04454

>  <Item Name> (1,589)
Erastin

>  <Catalog Number> (1,589)
S7242

>  <Synonyms> (1,589)
N/A

>  <Target> (1,589)
Ferroptosis

>  <Form> (1,589)
Free Base

>  <URL> (1,589)
http://www.selleckchem.com/products/erastin.html

>  <CAS Number> (1,589)
571203-78-6

>  <ALogP> (1,589)
4.815

>  <HBA_Count> (1,589)
5

>  <HBD_Count> (1,589)
0

>  <Num_RotatableBonds> (1,589)
8

>  <Name> (1,589)
Erastin.cdx

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/08181710342D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,590)
1590

>  <Formula> (1,590)
C14H11Cl3N2O3

>  <MolWeight> (1,590)
361.60774

>  <Item Name> (1,590)
RI-1

>  <Catalog Number> (1,590)
S8077

>  <Synonyms> (1,590)
RAD51 inhibitor 1

>  <Target> (1,590)
Others

>  <Form> (1,590)
Free Base

>  <URL> (1,590)
http://www.selleckchem.com/products/ri-1.html

>  <CAS Number> (1,590)
415713-60-9

>  <ALogP> (1,590)
2.544

>  <HBA_Count> (1,590)
3

>  <HBD_Count> (1,590)
0

>  <Num_RotatableBonds> (1,590)
2

>  <Name> (1,590)
RAD51 inhibitor RI-1.cdx

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,591)
1591

>  <Formula> (1,591)
C8H7NO2S

>  <MolWeight> (1,591)
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>  <Item Name> (1,591)
Pifithrin-¦Ì

>  <Catalog Number> (1,591)
S2930

>  <Synonyms> (1,591)
NSC 303580, PFT¦Ì

>  <Target> (1,591)
p53

>  <Form> (1,591)
Free Base

>  <URL> (1,591)
http://www.selleckchem.com/products/pifithrin-u.html

>  <CAS Number> (1,591)
64984-31-2

>  <ALogP> (1,591)
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>  <HBD_Count> (1,591)
1

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2

>  <Name> (1,591)
Pifithrin-¦Ì.cdx

$$$$
AZD1981.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,596)
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>  <Formula> (1,596)
C30H22N4O2

>  <MolWeight> (1,596)
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>  <Item Name> (1,596)
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>  <Catalog Number> (1,596)
S8050

>  <Synonyms> (1,596)
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>  <Target> (1,596)
mTOR

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ETP-46464.cdx

$$$$
Golgicide A.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,597)
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>  <Formula> (1,597)
C17H14F2N2

>  <MolWeight> (1,597)
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Golgicide A

>  <Catalog Number> (1,597)
S7266

>  <Synonyms> (1,597)
N/A

>  <Target> (1,597)
ATPase

>  <Form> (1,597)
Free Base

>  <URL> (1,597)
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Golgicide A.cdx

$$$$
XL388.cdx
csChFnd80/08181710342D

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>  <Target> (1,598)
mTOR

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>  <URL> (1,598)
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XL388.cdx

$$$$
CO-1686(AVL-301).cdx
csChFnd80/08181710342D

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>  <Formula> (1,599)
C27H28F3N7O3

>  <MolWeight> (1,599)
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>  <Item Name> (1,599)
Rociletinib (CO-1686, AVL-301)

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CNX-419, AVL-301

>  <Target> (1,599)
EGFR

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CO-1686(AVL-301).cdx

$$$$
EHop-016.cdx
csChFnd80/08181710342D

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    0.0000    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,604)
1604

>  <Formula> (1,604)
C13H10N2

>  <MolWeight> (1,604)
194.2319

>  <Item Name> (1,604)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Catalog Number> (1,604)
S4303

>  <Synonyms> (1,604)
Aminacrine

>  <Target> (1,604)
Others

>  <Form> (1,604)
Free Base

>  <URL> (1,604)
http://www.selleckchem.com/products/9-aminoacridine.html

>  <CAS Number> (1,604)
90-45-9

>  <ALogP> (1,604)
2.606

>  <HBA_Count> (1,604)
1

>  <HBD_Count> (1,604)
1

>  <Num_RotatableBonds> (1,604)
0

>  <Name> (1,604)
aminacrine.cdx

$$$$
anisotropine methylbromide.cdx
csChFnd80/08181710342D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3623    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2304    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    2.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8833    4.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    4.7416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4959    2.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1235    4.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1804    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5427    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7079    4.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    0.0000    0.0000 Br  0  5  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  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,605)
1605

>  <Formula> (1,605)
C17H32BrNO2

>  <MolWeight> (1,605)
362.34548

>  <Item Name> (1,605)
anisotropine methylbromide

>  <Catalog Number> (1,605)
S4305

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
Others

>  <Form> (1,605)
methylbromide

>  <URL> (1,605)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

>  <CAS Number> (1,605)
80-50-2

>  <ALogP> (1,605)
-0.169

>  <HBA_Count> (1,605)
2

>  <HBD_Count> (1,605)
0

>  <Num_RotatableBonds> (1,605)
7

>  <Name> (1,605)
anisotropine methylbromide.cdx

$$$$
benzthiazide.cdx
csChFnd80/08181710342D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    1.2110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3910    1.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2118    4.0221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.8155    3.3216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0281    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2405    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6653    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6653    1.9217    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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,606)
1606

>  <Formula> (1,606)
C15H14ClN3O4S3

>  <MolWeight> (1,606)
431.93736

>  <Item Name> (1,606)
benzthiazide

>  <Catalog Number> (1,606)
S4308

>  <Synonyms> (1,606)
Benzothiazide

>  <Target> (1,606)
Others

>  <Form> (1,606)
Free Base

>  <URL> (1,606)
http://www.selleckchem.com/products/benzthiazide.html

>  <CAS Number> (1,606)
91-33-8

>  <ALogP> (1,606)
1.966

>  <HBA_Count> (1,606)
5

>  <HBD_Count> (1,606)
2

>  <Num_RotatableBonds> (1,606)
5

>  <Name> (1,606)
benzthiazide.cdx

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/08181710342D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9328    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.0632    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4689    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4734    7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1712    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
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 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,607)
1607

>  <Formula> (1,607)
C28H29NO4

>  <MolWeight> (1,607)
443.53416

>  <Item Name> (1,607)
bephenium hydroxynaphthoate

>  <Catalog Number> (1,607)
S4389

>  <Synonyms> (1,607)
N/A

>  <Target> (1,607)
Others

>  <Form> (1,607)
hydroxynaphthoa

>  <URL> (1,607)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

>  <CAS Number> (1,607)
3818-50-6

>  <ALogP> (1,607)
2.833

>  <HBA_Count> (1,607)
1

>  <HBD_Count> (1,607)
1

>  <Num_RotatableBonds> (1,607)
7

>  <Name> (1,607)
bephenium hydroxynaphthoate.cdx

$$$$
brucine.cdx
csChFnd80/08181710342D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.2403    8.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7505    2.9096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7101    1.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,608)
1608

>  <Formula> (1,608)
C23H30N2O9S

>  <MolWeight> (1,608)
510.5573

>  <Item Name> (1,608)
Brucine sulfate salt hydrate

>  <Catalog Number> (1,608)
S4390

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
Others

>  <Form> (1,608)
sulphate
sulph

>  <URL> (1,608)
http://www.selleckchem.com/products/brucine.html

>  <CAS Number> (1,608)
652154-10-4

>  <ALogP> (1,608)
0.298

>  <HBA_Count> (1,608)
4

>  <HBD_Count> (1,608)
0

>  <Num_RotatableBonds> (1,608)
2

>  <Name> (1,608)
brucine.cdx

$$$$
calcium gluceptate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,609)
1609

>  <Formula> (1,609)
C14H26CaO16

>  <MolWeight> (1,609)
490.42464

>  <Item Name> (1,609)
Calcium Gluceptate

>  <Catalog Number> (1,609)
S4311

>  <Synonyms> (1,609)
N/A

>  <Target> (1,609)
Others

>  <Form> (1,609)
Gluceptate

>  <URL> (1,609)
http://www.selleckchem.com/products/calcium-gluceptate.html

>  <CAS Number> (1,609)
17140-60-2

>  <ALogP> (1,609)
-6.465

>  <HBA_Count> (1,609)
4

>  <HBD_Count> (1,609)
12

>  <Num_RotatableBonds> (1,609)
16

>  <Name> (1,609)
calcium gluceptate.cdx

$$$$
camylofine chlorhydrate.cdx
csChFnd80/08181710342D

 25 23  0  0  0  0  0  0  0  0999 V2000
    7.2692    6.3064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,610)
1610

>  <Formula> (1,610)
C19H34Cl2N2O2

>  <MolWeight> (1,610)
393.39146

>  <Item Name> (1,610)
camylofine chlorhydrate

>  <Catalog Number> (1,610)
S4391

>  <Synonyms> (1,610)
Camylofine Chlorhydrate

>  <Target> (1,610)
Others

>  <Form> (1,610)
chlorhydrate

>  <URL> (1,610)
http://www.selleckchem.com/products/camylofin-chlorhydrate.html

>  <CAS Number> (1,610)
54-30-8

>  <ALogP> (1,610)
4.391

>  <HBA_Count> (1,610)
2

>  <HBD_Count> (1,610)
1

>  <Num_RotatableBonds> (1,610)
12

>  <Name> (1,610)
camylofine chlorhydrate.cdx

$$$$
carbachol.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,611)
1611

>  <Formula> (1,611)
C6H15ClN2O2

>  <MolWeight> (1,611)
182.6485

>  <Item Name> (1,611)
carbachol

>  <Catalog Number> (1,611)
S4359

>  <Synonyms> (1,611)
Carbamylcholine

>  <Target> (1,611)
Others

>  <Form> (1,611)
Chloride

>  <URL> (1,611)
http://www.selleckchem.com/products/carbachol.html

>  <CAS Number> (1,611)
51-83-2

>  <ALogP> (1,611)
-4.079

>  <HBA_Count> (1,611)
2

>  <HBD_Count> (1,611)
1

>  <Num_RotatableBonds> (1,611)
4

>  <Name> (1,611)
carbachol.cdx

$$$$
carbadox.cdx
csChFnd80/08181710342D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,612)
1612

>  <Formula> (1,612)
C11H10N4O4

>  <MolWeight> (1,612)
262.2215

>  <Item Name> (1,612)
carbadox

>  <Catalog Number> (1,612)
S4312

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
Others

>  <Form> (1,612)
Free Base

>  <URL> (1,612)
http://www.selleckchem.com/products/carbadox.html

>  <CAS Number> (1,612)
6804-07-5

>  <ALogP> (1,612)
-0.134

>  <HBA_Count> (1,612)
3

>  <HBD_Count> (1,612)
1

>  <Num_RotatableBonds> (1,612)
3

>  <Name> (1,612)
carbadox.cdx

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/08181710342D

 45 47  0  0  0  0  0  0  0  0999 V2000
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 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,613)
1613

>  <Formula> (1,613)
C34H48Na2O7

>  <MolWeight> (1,613)
614.72026

>  <Item Name> (1,613)
Carbenoxolone disodiuM

>  <Catalog Number> (1,613)
S4368

>  <Synonyms> (1,613)
N/A

>  <Target> (1,613)
Others

>  <Form> (1,613)
disodiuM

>  <URL> (1,613)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

>  <CAS Number> (1,613)
7421-40-1

>  <ALogP> (1,613)
2.933

>  <HBA_Count> (1,613)
3

>  <HBD_Count> (1,613)
0

>  <Num_RotatableBonds> (1,613)
6

>  <Name> (1,613)
Carbenoxolone disodiuM.cdx

$$$$
ceftazidime pentahydrate.cdx
csChFnd80/08181710342D

 43 41  0  0  0  0  0  0  0  0999 V2000
   10.1565    7.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4676    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  1  8  1  0  0  0  0
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  3 12  1  0  0  0  0
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  7 20  1  6  0  0  0
  6 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,614)
1614

>  <Formula> (1,614)
C22H32N6O12S2

>  <MolWeight> (1,614)
636.65248

>  <Item Name> (1,614)
ceftazidime pentahydrate

>  <Catalog Number> (1,614)
S4314

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
Others

>  <Form> (1,614)
Pentahydrate

>  <URL> (1,614)
http://www.selleckchem.com/products/ceftazidime-pentahydrate.html

>  <CAS Number> (1,614)
78439-06-2

>  <ALogP> (1,614)
-1.729

>  <HBA_Count> (1,614)
6

>  <HBD_Count> (1,614)
2

>  <Num_RotatableBonds> (1,614)
9

>  <Name> (1,614)
ceftazidime pentahydrate.cdx

$$$$
clofoctol.cdx
csChFnd80/08181710342D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5954    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 13  8  1  0  0  0  0
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 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,615)
1615

>  <Formula> (1,615)
C21H26Cl2O

>  <MolWeight> (1,615)
365.33654

>  <Item Name> (1,615)
clofoctol

>  <Catalog Number> (1,615)
S4394

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
Others

>  <Form> (1,615)
Free Base

>  <URL> (1,615)
http://www.selleckchem.com/products/clofoctol.html

>  <CAS Number> (1,615)
37693-01-9

>  <ALogP> (1,615)
7.662

>  <HBA_Count> (1,615)
0

>  <HBD_Count> (1,615)
1

>  <Num_RotatableBonds> (1,615)
5

>  <Name> (1,615)
clofoctol.cdx

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/08181710342D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 15  2  0  0  0  0
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 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,616)
1616

>  <Formula> (1,616)
C19H36ClNO2

>  <MolWeight> (1,616)
345.94764

>  <Item Name> (1,616)
DicycloMine  Hydrochloride

>  <Catalog Number> (1,616)
S4373

>  <Synonyms> (1,616)
Dicycloverine HCl

>  <Target> (1,616)
Others

>  <Form> (1,616)
Hydrochloride

>  <URL> (1,616)
http://www.selleckchem.com/products/dicyclomine-hcl.html

>  <CAS Number> (1,616)
67-92-5

>  <ALogP> (1,616)
5.487

>  <HBA_Count> (1,616)
2

>  <HBD_Count> (1,616)
0

>  <Num_RotatableBonds> (1,616)
8

>  <Name> (1,616)
DicycloMine Hydrochloride.cdx

$$$$
diperodon hydrochloride.cdx
csChFnd80/08181710342D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,617)
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>  <Item Name> (1,617)
diperodon hydrochloride

>  <Catalog Number> (1,617)
S4397

>  <Synonyms> (1,617)
N/A

>  <Target> (1,617)
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>  <Form> (1,617)
hydrochloride

>  <URL> (1,617)
http://www.selleckchem.com/products/diperodon-hcl.html

>  <CAS Number> (1,617)
537-12-2

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diperodon hydrochloride.cdx

$$$$
diphenylpyraline hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,618)
1618

>  <Formula> (1,618)
C19H24ClNO

>  <MolWeight> (1,618)
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>  <Item Name> (1,618)
diphenylpyraline hydrochloride

>  <Catalog Number> (1,618)
S4321

>  <Synonyms> (1,618)
N/A

>  <Target> (1,618)
Others

>  <Form> (1,618)
hydrochloride

>  <URL> (1,618)
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>  <CAS Number> (1,618)
132-18-3

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diphenylpyraline hydrochloride.cdx

$$$$
disopyramide phosphate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,619)
1619

>  <Formula> (1,619)
C21H32N3O5P

>  <MolWeight> (1,619)
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>  <Item Name> (1,619)
disopyramide phosphate

>  <Catalog Number> (1,619)
S4322

>  <Synonyms> (1,619)
N/A

>  <Target> (1,619)
Others

>  <Form> (1,619)
phosphate

>  <URL> (1,619)
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>  <CAS Number> (1,619)
22059-60-5

>  <ALogP> (1,619)
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disopyramide phosphate.cdx

$$$$
ethoxzolamide.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,620)
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>  <Formula> (1,620)
C9H10N2O3S2

>  <MolWeight> (1,620)
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>  <Item Name> (1,620)
ethoxzolamide

>  <Catalog Number> (1,620)
S4326

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
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>  <Form> (1,620)
Free Base

>  <URL> (1,620)
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>  <CAS Number> (1,620)
452-35-7

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ethoxzolamide.cdx

$$$$
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csChFnd80/08181710342D

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>  <Mol_ID> (1,621)
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>  <Formula> (1,621)
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>  <MolWeight> (1,621)
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>  <Item Name> (1,621)
fosfomycin tromethamine

>  <Catalog Number> (1,621)
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>  <Synonyms> (1,621)
Phosphomycin Tromethamine, Phosphonomycin Tromethamine

>  <Target> (1,621)
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tromethamine

>  <URL> (1,621)
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fosfomycin tromethamine .cdx

$$$$
glafenine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,622)
1622

>  <Formula> (1,622)
C19H18Cl2N2O4

>  <MolWeight> (1,622)
409.26322

>  <Item Name> (1,622)
glafenine hydrochloride

>  <Catalog Number> (1,622)
S4362

>  <Synonyms> (1,622)
N/A

>  <Target> (1,622)
Others

>  <Form> (1,622)
hydrochloride

>  <URL> (1,622)
http://www.selleckchem.com/products/glafenine-hcl.html

>  <CAS Number> (1,622)
65513-72-6

>  <ALogP> (1,622)
3.418

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>  <HBD_Count> (1,622)
3

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7

>  <Name> (1,622)
glafenine hydrochloride.cdx

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,623)
1623

>  <Formula> (1,623)
C19H25ClN2

>  <MolWeight> (1,623)
316.8682

>  <Item Name> (1,623)
IMipraMine hydrochloride

>  <Catalog Number> (1,623)
S4377

>  <Synonyms> (1,623)
Melipramine HCl

>  <Target> (1,623)
Others

>  <Form> (1,623)
hydrochloride

>  <URL> (1,623)
http://www.selleckchem.com/products/imipramine-hcl.html

>  <CAS Number> (1,623)
113-52-0

>  <ALogP> (1,623)
4.769

>  <HBA_Count> (1,623)
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>  <HBD_Count> (1,623)
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>  <Num_RotatableBonds> (1,623)
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>  <Name> (1,623)
IMipraMine hydrochloride.cdx

$$$$
isoetharine mesylate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,624)
1624

>  <Formula> (1,624)
C14H25NO6S

>  <MolWeight> (1,624)
335.4164

>  <Item Name> (1,624)
isoetharine mesylate

>  <Catalog Number> (1,624)
S4330

>  <Synonyms> (1,624)
N/A

>  <Target> (1,624)
Others

>  <Form> (1,624)
mesylate

>  <URL> (1,624)
http://www.selleckchem.com/products/isoetharine-mesylate.html

>  <CAS Number> (1,624)
7279-75-6

>  <ALogP> (1,624)
1.586

>  <HBA_Count> (1,624)
0

>  <HBD_Count> (1,624)
4

>  <Num_RotatableBonds> (1,624)
5

>  <Name> (1,624)
isoetharine mesylate.cdx

$$$$
isoxicam.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,625)
1625

>  <Formula> (1,625)
C14H13N3O5S

>  <MolWeight> (1,625)
335.33512

>  <Item Name> (1,625)
isoxicam

>  <Catalog Number> (1,625)
S4398

>  <Synonyms> (1,625)
N/A

>  <Target> (1,625)
Others

>  <Form> (1,625)
Free Base

>  <URL> (1,625)
http://www.selleckchem.com/products/isoxicam.html

>  <CAS Number> (1,625)
34552-84-6

>  <ALogP> (1,625)
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>  <HBA_Count> (1,625)
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>  <HBD_Count> (1,625)
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>  <Num_RotatableBonds> (1,625)
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>  <Name> (1,625)
isoxicam.cdx

$$$$
mepenzolate bromide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,626)
1626

>  <Formula> (1,626)
C21H26BrNO3

>  <MolWeight> (1,626)
420.34004

>  <Item Name> (1,626)
mepenzolate bromide

>  <Catalog Number> (1,626)
S4375

>  <Synonyms> (1,626)
N/A

>  <Target> (1,626)
Others

>  <Form> (1,626)
bromide

>  <URL> (1,626)
http://www.selleckchem.com/products/mepenzolate-bromide.html

>  <CAS Number> (1,626)
76-90-4

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>  <Name> (1,626)
mepenzolate bromide.cdx

$$$$
mepiroxol.cdx
csChFnd80/08181710342D

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M  END
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>  <Synonyms> (1,627)
N/A

>  <Target> (1,627)
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>  <Form> (1,627)
Free Base

>  <URL> (1,627)
http://www.selleckchem.com/products/mepiroxol.html

>  <CAS Number> (1,627)
6968-72-5

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mepiroxol.cdx

$$$$
mesoridazine besylate.cdx
csChFnd80/08181710342D

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M  END
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1628

>  <Formula> (1,628)
C27H32N2O4S3

>  <MolWeight> (1,628)
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>  <Item Name> (1,628)
mesoridazine besylate

>  <Catalog Number> (1,628)
S4334

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
Others

>  <Form> (1,628)
besylate

>  <URL> (1,628)
http://www.selleckchem.com/products/mesoridazine-besylate.html

>  <CAS Number> (1,628)
32672-69-8

>  <ALogP> (1,628)
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>  <Name> (1,628)
mesoridazine besylate.cdx

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/08181710342D

 35 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,629)
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>  <Formula> (1,629)
C22H36N2O10S

>  <MolWeight> (1,629)
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>  <Item Name> (1,629)
metaproterenol sulfate

>  <Catalog Number> (1,629)
S4335

>  <Synonyms> (1,629)
Orciprenaline Sulfate

>  <Target> (1,629)
Others

>  <Form> (1,629)
sulfate

>  <URL> (1,629)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

>  <CAS Number> (1,629)
5874-97-5

>  <ALogP> (1,629)
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>  <HBA_Count> (1,629)
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>  <Name> (1,629)
metaproterenol sulfate(orciprenaline sulfate).cdx

$$$$
metaraminol bitartrate.cdx
csChFnd80/08181710342D

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>  <Formula> (1,630)
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>  <MolWeight> (1,630)
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>  <Item Name> (1,630)
metaraminol bitartrate

>  <Catalog Number> (1,630)
S4336

>  <Synonyms> (1,630)
Metaradrine Bitartrate

>  <Target> (1,630)
Others

>  <Form> (1,630)
bitartrate

>  <URL> (1,630)
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>  <CAS Number> (1,630)
33402-03-8

>  <ALogP> (1,630)
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>  <Name> (1,630)
metaraminol bitartrate.cdx

$$$$
meticrane.cdx
csChFnd80/08181710342D

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meticrane

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>  <Synonyms> (1,631)
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>  <Target> (1,631)
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>  <Form> (1,631)
Free Base

>  <URL> (1,631)
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>  <CAS Number> (1,631)
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meticrane.cdx

$$$$
moxalactam disodium.cdx
csChFnd80/08181710342D

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>  <Formula> (1,632)
C20H18N6Na2O9S

>  <MolWeight> (1,632)
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>  <Item Name> (1,632)
moxalactam disodium

>  <Catalog Number> (1,632)
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>  <Synonyms> (1,632)
Latamoxef Disodium

>  <Target> (1,632)
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>  <Form> (1,632)
disodium

>  <URL> (1,632)
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>  <CAS Number> (1,632)
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>  <ALogP> (1,632)
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moxalactam disodium.cdx

$$$$
nalmefene hydrochloride.cdx
csChFnd80/08181710342D

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>  <Formula> (1,633)
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>  <Synonyms> (1,633)
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>  <Target> (1,633)
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>  <Form> (1,633)
hydrochloride

>  <URL> (1,633)
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>  <CAS Number> (1,633)
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>  <Name> (1,633)
nalmefene hydrochloride.cdx

$$$$
nialamide.cdx
csChFnd80/08181710342D

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>  <Formula> (1,634)
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>  <Synonyms> (1,634)
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>  <Target> (1,634)
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>  <Form> (1,634)
Free Base

>  <URL> (1,634)
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>  <CAS Number> (1,634)
51-12-7

>  <ALogP> (1,634)
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nialamide.cdx

$$$$
nicotine ditartrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,635)
1635

>  <Formula> (1,635)
C18H26N2O12

>  <MolWeight> (1,635)
462.40524

>  <Item Name> (1,635)
nicotine ditartrate

>  <Catalog Number> (1,635)
S4370

>  <Synonyms> (1,635)
http://www.selleckchem.com/products/nicotiN/A

>  <Target> (1,635)
Others

>  <Form> (1,635)
ditartrate

>  <URL> (1,635)
http://www.selleckchem.com/products/nicotine-ditartrate.html

>  <CAS Number> (1,635)
65-31-6

>  <ALogP> (1,635)
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>  <Name> (1,635)
nicotine ditartrate.cdx

$$$$
nifenazone.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,636)
1636

>  <Formula> (1,636)
C17H16N4O2

>  <MolWeight> (1,636)
308.33454

>  <Item Name> (1,636)
nifenazone

>  <Catalog Number> (1,636)
S4401

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
Others

>  <Form> (1,636)
Free Base

>  <URL> (1,636)
http://www.selleckchem.com/products/nifenazone.html

>  <CAS Number> (1,636)
2139-47-1

>  <ALogP> (1,636)
0.556

>  <HBA_Count> (1,636)
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>  <HBD_Count> (1,636)
1

>  <Num_RotatableBonds> (1,636)
3

>  <Name> (1,636)
nifenazone.cdx

$$$$
noscapine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,637)
1637

>  <Formula> (1,637)
C22H24ClNO7

>  <MolWeight> (1,637)
449.88146

>  <Item Name> (1,637)
noscapine hydrochloride

>  <Catalog Number> (1,637)
S4363

>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
Others

>  <Form> (1,637)
hydrochloride

>  <URL> (1,637)
http://www.selleckchem.com/products/noscapine-hcl.html

>  <CAS Number> (1,637)
912-60-7

>  <ALogP> (1,637)
3.394

>  <HBA_Count> (1,637)
7

>  <HBD_Count> (1,637)
0

>  <Num_RotatableBonds> (1,637)
4

>  <Name> (1,637)
noscapine hydrochloride.cdx

$$$$
untitled.cdx
csChFnd80/08181710342D

 37 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,638)
1638

>  <Formula> (1,638)
C26H41NO10

>  <MolWeight> (1,638)
527.60444

>  <Item Name> (1,638)
oxelaidin citrate

>  <Catalog Number> (1,638)
S4402

>  <Synonyms> (1,638)
N/A

>  <Target> (1,638)
Others

>  <Form> (1,638)
citrate

>  <URL> (1,638)
http://www.selleckchem.com/products/oxeladin-citrate.html

>  <CAS Number> (1,638)
52432-72-1

>  <ALogP> (1,638)
-0.137

>  <HBA_Count> (1,638)
6

>  <HBD_Count> (1,638)
0

>  <Num_RotatableBonds> (1,638)
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>  <Name> (1,638)
untitled.cdx

$$$$
oxethazaine.cdx
csChFnd80/08181710342D

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>  <Formula> (1,639)
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>  <Item Name> (1,639)
oxethazaine

>  <Catalog Number> (1,639)
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>  <Synonyms> (1,639)
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>  <Target> (1,639)
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>  <Form> (1,639)
Free Base

>  <URL> (1,639)
http://www.selleckchem.com/products/oxethazaine.html

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$$$$
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csChFnd80/08181710342D

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>  <Formula> (1,640)
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>  <Synonyms> (1,640)
N/A

>  <Target> (1,640)
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>  <Form> (1,640)
Isonicotinic

>  <URL> (1,640)
http://www.selleckchem.com/products/pasiniazid.html

>  <CAS Number> (1,640)
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pasiniazid.cdx

$$$$
pentoxifylline.cdx
csChFnd80/08181710342D

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>  <Formula> (1,641)
C13H18N4O3

>  <MolWeight> (1,641)
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>  <Item Name> (1,641)
pentoxifylline

>  <Catalog Number> (1,641)
S4345

>  <Synonyms> (1,641)
N/A

>  <Target> (1,641)
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>  <Form> (1,641)
Free Base

>  <URL> (1,641)
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>  <CAS Number> (1,641)
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pentoxifylline.cdx

$$$$
phthalylsulfacetamide.cdx
csChFnd80/08181710342D

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>  <Formula> (1,642)
C16H14N2O6S

>  <MolWeight> (1,642)
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>  <Item Name> (1,642)
phthalylsulfacetamide

>  <Catalog Number> (1,642)
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>  <Synonyms> (1,642)
N/A

>  <Target> (1,642)
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>  <Form> (1,642)
Free Base

>  <URL> (1,642)
http://www.selleckchem.com/products/phthalylsulfacetamide.html

>  <CAS Number> (1,642)
131-69-1

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phthalylsulfacetamide.cdx

$$$$
pimozide.cdx
csChFnd80/08181710342D

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>  <Synonyms> (1,643)
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>  <Target> (1,643)
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>  <URL> (1,643)
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>  <CAS Number> (1,643)
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$$$$
piromidic acid.cdx
csChFnd80/08181710342D

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C14H16N4O3

>  <MolWeight> (1,644)
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>  <Item Name> (1,644)
piromidic acid

>  <Catalog Number> (1,644)
S4348

>  <Synonyms> (1,644)
N/A

>  <Target> (1,644)
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>  <Form> (1,644)
Free Base

>  <URL> (1,644)
http://www.selleckchem.com/products/piromidic-acid.html

>  <CAS Number> (1,644)
19562-30-2

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piromidic acid.cdx

$$$$
proadifen hydrochloride .cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,645)
1645

>  <Formula> (1,645)
C23H32ClNO2

>  <MolWeight> (1,645)
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>  <Item Name> (1,645)
proadifen hydrochloride

>  <Catalog Number> (1,645)
S4381

>  <Synonyms> (1,645)
SKF 525-A HCl

>  <Target> (1,645)
Others

>  <Form> (1,645)
hydrochloride

>  <URL> (1,645)
http://www.selleckchem.com/products/proadifen-hcl.html

>  <CAS Number> (1,645)
62-68-0

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>  <HBD_Count> (1,645)
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>  <Name> (1,645)
proadifen hydrochloride .cdx

$$$$
procodazole.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,646)
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>  <Formula> (1,646)
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>  <MolWeight> (1,646)
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procodazole

>  <Catalog Number> (1,646)
S4408

>  <Synonyms> (1,646)
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>  <Target> (1,646)
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>  <Form> (1,646)
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>  <URL> (1,646)
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23249-97-0

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>  <Name> (1,646)
procodazole.cdx

$$$$
procyclidine hydrochloride.cdx
csChFnd80/08181710342D

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>  <Formula> (1,647)
C19H30ClNO

>  <MolWeight> (1,647)
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>  <Item Name> (1,647)
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>  <Catalog Number> (1,647)
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>  <Synonyms> (1,647)
N/A

>  <Target> (1,647)
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>  <Form> (1,647)
hydrochloride

>  <URL> (1,647)
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>  <CAS Number> (1,647)
1508-76-5

>  <ALogP> (1,647)
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>  <Name> (1,647)
procyclidine hydrochloride.cdx

$$$$
ractopamine hydrochloride.cdx
csChFnd80/08181710342D

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1648

>  <Formula> (1,648)
C18H24ClNO3

>  <MolWeight> (1,648)
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>  <Item Name> (1,648)
ractopamine hydrochloride

>  <Catalog Number> (1,648)
S4351

>  <Synonyms> (1,648)
N/A

>  <Target> (1,648)
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>  <Form> (1,648)
hydrochloride

>  <URL> (1,648)
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>  <CAS Number> (1,648)
90274-24-1

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>  <Name> (1,648)
ractopamine hydrochloride.cdx

$$$$
SodiuM 4-aMinohippurate hydrate.cdx
csChFnd80/08181710342D

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C9H9N2NaO3

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SodiuM 4-aMinohippurate hydrate

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N/A

>  <Target> (1,649)
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$$$$
tacrine hydrochlorid.cdx
csChFnd80/08181710342D

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C13H15ClN2

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tacrine hydrochlorid

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>  <Synonyms> (1,650)
N/A

>  <Target> (1,650)
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>  <Form> (1,650)
hydrochlorid

>  <URL> (1,650)
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>  <CAS Number> (1,650)
1684-40-8

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tacrine hydrochlorid.cdx

$$$$
terfenadine.cdx
csChFnd80/08181710342D

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>  <Formula> (1,651)
C32H41NO2

>  <MolWeight> (1,651)
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>  <Item Name> (1,651)
terfenadine

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>  <Synonyms> (1,651)
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>  <Target> (1,651)
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>  <Form> (1,651)
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>  <URL> (1,651)
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>  <CAS Number> (1,651)
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terfenadine.cdx

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/08181710342D

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>  <Formula> (1,652)
C21H27ClN2S2

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>  <Item Name> (1,652)
Thioridazine hydrochloride

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>  <Synonyms> (1,652)
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>  <Target> (1,652)
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>  <Form> (1,652)
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>  <URL> (1,652)
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>  <CAS Number> (1,652)
130-61-0

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Thioridazine hydrochloride.cdx

$$$$
tolmetin sodium.cdx
csChFnd80/08181710342D

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>  <Formula> (1,653)
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>  <Item Name> (1,653)
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>  <Catalog Number> (1,653)
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>  <Synonyms> (1,653)
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>  <Target> (1,653)
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sodium

>  <URL> (1,653)
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>  <CAS Number> (1,653)
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tolmetin sodium.cdx

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/08181710342D

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M  END
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C20H24N2O6

>  <MolWeight> (1,659)
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>  <Item Name> (1,659)
Nisoldipine

>  <Catalog Number> (1,659)
S1748

>  <Synonyms> (1,659)
Zadipina

>  <Target> (1,659)
Calcium Channel

>  <Form> (1,659)
Free Base

>  <URL> (1,659)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

>  <CAS Number> (1,659)
63675-72-9

>  <ALogP> (1,659)
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Nisoldipine.cdx

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,660)
1660

>  <Formula> (1,660)
C21H28O5

>  <MolWeight> (1,660)
360.44402

>  <Item Name> (1,660)
Prednisolone

>  <Catalog Number> (1,660)
S1737

>  <Synonyms> (1,660)
Decaprednil, Predonine

>  <Target> (1,660)
Glucocorticoid Receptor

>  <Form> (1,660)
Free Base

>  <URL> (1,660)
http://www.selleckchem.com/products/Prednisolone(Hydroretrocortine).html

>  <CAS Number> (1,660)
50-24-8

>  <ALogP> (1,660)
1.26

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2

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>  <Name> (1,660)
METI-DERM (prednisolone).cdx

$$$$
Rifabutin.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,661)
1661

>  <Formula> (1,661)
C46H62N4O11

>  <MolWeight> (1,661)
847.00468

>  <Item Name> (1,661)
Rifabutin

>  <Catalog Number> (1,661)
S1741

>  <Synonyms> (1,661)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (1,661)
Antifection

>  <Form> (1,661)
Free Base

>  <URL> (1,661)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

>  <CAS Number> (1,661)
72559-06-9

>  <ALogP> (1,661)
3.931

>  <HBA_Count> (1,661)
9

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5

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5

>  <Name> (1,661)
Rifabutin.cdx

$$$$
Rifampin.cdx
csChFnd80/08181710342D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,662)
1662

>  <Formula> (1,662)
C43H58N4O12

>  <MolWeight> (1,662)
822.94022

>  <Item Name> (1,662)
Rifampin

>  <Catalog Number> (1,662)
S1764

>  <Synonyms> (1,662)
Rifampicin

>  <Target> (1,662)
DNA/RNA Synthesis

>  <Form> (1,662)
Free Base

>  <URL> (1,662)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

>  <CAS Number> (1,662)
13292-46-1

>  <ALogP> (1,662)
3.262

>  <HBA_Count> (1,662)
8

>  <HBD_Count> (1,662)
6

>  <Num_RotatableBonds> (1,662)
5

>  <Name> (1,662)
Rifampin.cdx

$$$$
Rifapentine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,663)
1663

>  <Formula> (1,663)
C47H64N4O12

>  <MolWeight> (1,663)
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>  <Item Name> (1,663)
Rifapentine

>  <Catalog Number> (1,663)
S1760

>  <Synonyms> (1,663)
Cyclopentylrifampicin

>  <Target> (1,663)
DNA/RNA Synthesis

>  <Form> (1,663)
Free Base

>  <URL> (1,663)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

>  <CAS Number> (1,663)
61379-65-5

>  <ALogP> (1,663)
4.664

>  <HBA_Count> (1,663)
8

>  <HBD_Count> (1,663)
6

>  <Num_RotatableBonds> (1,663)
6

>  <Name> (1,663)
Rifapentine.cdx

$$$$
spironolactone.cdx
csChFnd80/08181710342D

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Androgen Receptor

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Terbinafine.cdx
csChFnd80/08181710342D

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csChFnd80/08181710342D

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C16H22ClN5O2

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>  <Target> (1,667)
Dopamine Receptor

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hydrochloride

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csChFnd80/08181710342D

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Brimonidine Tartrate

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Adrenergic Receptor

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Buspirone hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,669)
1669

>  <Formula> (1,669)
C21H32ClN5O2

>  <MolWeight> (1,669)
421.96408

>  <Item Name> (1,669)
Buspirone hydrochloride

>  <Catalog Number> (1,669)
S4256

>  <Synonyms> (1,669)
N/A

>  <Target> (1,669)
5-HT Receptor

>  <Form> (1,669)
Hydrochloride

>  <URL> (1,669)
http://www.selleckchem.com/products/buspirone-hcl.html

>  <CAS Number> (1,669)
33386-08-2

>  <ALogP> (1,669)
2.403

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>  <Name> (1,669)
Buspirone hydrochloride.cdx

$$$$
Diacerein.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,670)
1670

>  <Formula> (1,670)
C19H12O8

>  <MolWeight> (1,670)
368.29378

>  <Item Name> (1,670)
Diacerein

>  <Catalog Number> (1,670)
S4267

>  <Synonyms> (1,670)
N/A

>  <Target> (1,670)
IL Receptor

>  <Form> (1,670)
Free Base

>  <URL> (1,670)
http://www.selleckchem.com/products/diacerein.html

>  <CAS Number> (1,670)
13739-02-1

>  <ALogP> (1,670)
1.973

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>  <Name> (1,670)
Diacerein.cdx

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,671)
1671

>  <Formula> (1,671)
C25H32F3N3O4

>  <MolWeight> (1,671)
495.5344896

>  <Item Name> (1,671)
Silodosin

>  <Catalog Number> (1,671)
S1613

>  <Synonyms> (1,671)
N/A

>  <Target> (1,671)
Adrenergic Recepto

>  <Form> (1,671)
Free Base

>  <URL> (1,671)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

>  <CAS Number> (1,671)
160970-54-7

>  <ALogP> (1,671)
3.451

>  <HBA_Count> (1,671)
3

>  <HBD_Count> (1,671)
3

>  <Num_RotatableBonds> (1,671)
14

>  <Name> (1,671)
RAPAFLO (silodosin).cdx

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/08181710342D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,672)
1672

>  <Formula> (1,672)
C22H29FN3O9P

>  <MolWeight> (1,672)
529.4525242

>  <Item Name> (1,672)
Sofosbuvir(PSI-7977)

>  <Catalog Number> (1,672)
S2794

>  <Synonyms> (1,672)
N/A

>  <Target> (1,672)
DNA/RNA Synthesis

>  <Form> (1,672)
Free Base

>  <URL> (1,672)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

>  <CAS Number> (1,672)
1190307-88-0

>  <ALogP> (1,672)
0.921

>  <HBA_Count> (1,672)
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>  <HBD_Count> (1,672)
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11

>  <Name> (1,672)
Sofosbuvir(PSI-7977).cdx

$$$$
Efaproxiral sodium.cdx
csChFnd80/08181710342D

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   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,673)
1673

>  <Formula> (1,673)
C20H22NNaO4

>  <MolWeight> (1,673)
363.38275

>  <Item Name> (1,673)
Efaproxiral sodium

>  <Catalog Number> (1,673)
S4263

>  <Synonyms> (1,673)
N/A

>  <Target> (1,673)
Others

>  <Form> (1,673)
Sodium salt

>  <URL> (1,673)
http://www.selleckchem.com/products/efaproxiral-sodium.html

>  <CAS Number> (1,673)
170787-99-2

>  <ALogP> (1,673)
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>  <HBA_Count> (1,673)
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>  <HBD_Count> (1,673)
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>  <Num_RotatableBonds> (1,673)
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>  <Name> (1,673)
Efaproxiral sodium.cdx

$$$$
Etofibrate.cdx
csChFnd80/08181710342D

 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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   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,674)
1674

>  <Formula> (1,674)
C18H18ClNO5

>  <MolWeight> (1,674)
363.79222

>  <Item Name> (1,674)
Etofibrate

>  <Catalog Number> (1,674)
S4264

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
Others

>  <Form> (1,674)
Free Base

>  <URL> (1,674)
http://www.selleckchem.com/products/etofibrate.html

>  <CAS Number> (1,674)
31637-97-5

>  <ALogP> (1,674)
3.334

>  <HBA_Count> (1,674)
6

>  <HBD_Count> (1,674)
0

>  <Num_RotatableBonds> (1,674)
9

>  <Name> (1,674)
Etofibrate.cdx

$$$$
Flufenamic acid.cdx
csChFnd80/08181710342D

 20 21  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
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M  END
>  <Mol_ID> (1,675)
1675

>  <Formula> (1,675)
C14H10F3NO2

>  <MolWeight> (1,675)
281.2299096

>  <Item Name> (1,675)
Flufenamic acid

>  <Catalog Number> (1,675)
S4268

>  <Synonyms> (1,675)
N/A

>  <Target> (1,675)
COX

>  <Form> (1,675)
Free Base

>  <URL> (1,675)
http://www.selleckchem.com/products/flufenamic-acid.html

>  <CAS Number> (1,675)
530-78-9

>  <ALogP> (1,675)
3.952

>  <HBA_Count> (1,675)
1

>  <HBD_Count> (1,675)
1

>  <Num_RotatableBonds> (1,675)
4

>  <Name> (1,675)
Flufenamic acid.cdx

$$$$
Luliconazole.cdx
csChFnd80/08181710342D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,676)
1676

>  <Formula> (1,676)
C14H9Cl2N3S2

>  <MolWeight> (1,676)
354.27736

>  <Item Name> (1,676)
Luliconazole

>  <Catalog Number> (1,676)
S4258

>  <Synonyms> (1,676)
N/A

>  <Target> (1,676)
Antifection

>  <Form> (1,676)
Free Base

>  <URL> (1,676)
http://www.selleckchem.com/products/luliconazole.html

>  <CAS Number> (1,676)
187164-19-8

>  <ALogP> (1,676)
4.031

>  <HBA_Count> (1,676)
1

>  <HBD_Count> (1,676)
0

>  <Num_RotatableBonds> (1,676)
2

>  <Name> (1,676)
Luliconazole.cdx

$$$$
Nicaraven.cdx
csChFnd80/08181710342D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    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> (1,677)
1677

>  <Formula> (1,677)
C15H16N4O2

>  <MolWeight> (1,677)
284.31314

>  <Item Name> (1,677)
Nicaraven

>  <Catalog Number> (1,677)
S4265

>  <Synonyms> (1,677)
N/A

>  <Target> (1,677)
Others

>  <Form> (1,677)
Free Base

>  <URL> (1,677)
http://www.selleckchem.com/products/nicaraven.html

>  <CAS Number> (1,677)
79455-30-4

>  <ALogP> (1,677)
-0.029

>  <HBA_Count> (1,677)
4

>  <HBD_Count> (1,677)
2

>  <Num_RotatableBonds> (1,677)
5

>  <Name> (1,677)
Nicaraven.cdx

$$$$
Tamibarotene.cdx
csChFnd80/08181710342D

 26 28  0  0  0  0  0  0  0  0999 V2000
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C23H20N6O

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N/A

>  <Target> (1,713)
Wnt/beta-catenin

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Free Base

>  <URL> (1,713)
http://www.selleckchem.com/products/lgk-974.html

>  <CAS Number> (1,713)
1243244-14-5

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LGK-974.cdx

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,714)
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C9H16ClNO2

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S4376

>  <Synonyms> (1,714)
N/A

>  <Target> (1,714)
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hydrochloride

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>  <CAS Number> (1,714)
6109-70-2

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Aceclidine Hydrochloride.cdx

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/08181710342D

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M  END
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1715

>  <Formula> (1,715)
C21H20ClF2N3O3

>  <MolWeight> (1,715)
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>  <Item Name> (1,715)
Difloxacin HCl

>  <Catalog Number> (1,715)
S4384

>  <Synonyms> (1,715)
N/A

>  <Target> (1,715)
Others

>  <Form> (1,715)
hydrochloride

>  <URL> (1,715)
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>  <CAS Number> (1,715)
91296-86-5

>  <ALogP> (1,715)
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Difluoxacin hydrochloride .cdx

$$$$
Doxycycline hyclate.cdx
csChFnd80/08181710342D

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Wnt/beta-catenin

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Epigenetic Reader Domain

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csChFnd80/08181710342D

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K-Ras(G12C) inhibitor 6.cdx

$$$$
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M  END
>  <Mol_ID> (1,767)
1767

>  <Formula> (1,767)
C53H66N4O20

>  <MolWeight> (1,767)
1079.10594

>  <Item Name> (1,767)
Vinorelbine Tartrate

>  <Catalog Number> (1,767)
S4269

>  <Synonyms> (1,767)
N/A

>  <Target> (1,767)
Microtubule Associated

>  <Form> (1,767)
Tartrate

>  <URL> (1,767)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

>  <CAS Number> (1,767)
125317-39-7

>  <ALogP> (1,767)
-4

>  <HBA_Count> (1,767)
11

>  <HBD_Count> (1,767)
5

>  <Num_RotatableBonds> (1,767)
16

>  <Name> (1,767)
Vinorelbine tartrate.cdx

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,768)
1768

>  <Formula> (1,768)
C15H26N2O5

>  <MolWeight> (1,768)
314.37734

>  <Item Name> (1,768)
Loxistatin Acid (E-64C)

>  <Catalog Number> (1,768)
S7392

>  <Synonyms> (1,768)
NSC 694279, EP 475

>  <Target> (1,768)
Cysteine Protease

>  <Form> (1,768)
Free Base

>  <URL> (1,768)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

>  <CAS Number> (1,768)
76684-89-4

>  <ALogP> (1,768)
1.037

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4

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2

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9

>  <Name> (1,768)
E-64c (Loxistatin Acid).cdx

$$$$
Trelagliptin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,769)
1769

>  <Formula> (1,769)
C18H20FN5O2

>  <MolWeight> (1,769)
357.3821032

>  <Item Name> (1,769)
Trelagliptin

>  <Catalog Number> (1,769)
S7513

>  <Synonyms> (1,769)
SYR-472

>  <Target> (1,769)
DPP-4

>  <Form> (1,769)
Free Base

>  <URL> (1,769)
http://www.selleckchem.com/products/trelagliptin.html

>  <CAS Number> (1,769)
865759-25-7

>  <ALogP> (1,769)
1.476

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2

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1

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3

>  <Name> (1,769)
Trelagliptin.cdx

$$$$
PU-H71.cdx
csChFnd80/08181710342D

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PFK15

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PFK-015

>  <Target> (1,780)
Others

>  <Form> (1,780)
Free Base

>  <URL> (1,780)
http://www.selleckchem.com/products/pfk15.html

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4382-63-2

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LM-3086.cdx

$$$$
Almorexant HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,781)
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>  <Formula> (1,781)
C29H32ClF3N2O3

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Almorexant HCl

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S2160

>  <Synonyms> (1,781)
N/A

>  <Target> (1,781)
OX Receptor

>  <Form> (1,781)
Hydrochloride

>  <URL> (1,781)
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>  <CAS Number> (1,781)
913358-93-7

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Almorexant HCl.cdx

$$$$
HS-173.cdx
csChFnd80/08181710342D

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1782

>  <Formula> (1,782)
C21H18N4O4S

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N/A

>  <Target> (1,782)
PI3K

>  <Form> (1,782)
Free Base

>  <URL> (1,782)
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>  <CAS Number> (1,782)
1276110-06-5

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>  <Name> (1,782)
HS-173.cdx

$$$$
GSK923295.cdx
csChFnd80/08181710342D

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>  <Formula> (1,783)
C32H38ClN5O4

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>  <Synonyms> (1,783)
N/A

>  <Target> (1,783)
Kinesin

>  <Form> (1,783)
Free Base

>  <URL> (1,783)
http://www.selleckchem.com/products/gsk923295.html

>  <CAS Number> (1,783)
1088965-37-0

>  <ALogP> (1,783)
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>  <Name> (1,783)
GSK923295.cdx

$$$$
Z-FA-FMK.cdx
csChFnd80/08181710342D

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TAM Receptor

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Vincristine Sulfate.cdx
csChFnd80/08181710342D

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Vincristine Sulfate

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Leurocristine

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Autophagy,Microtubule Associated

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Vincristine Sulfate.cdx

$$$$
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csChFnd80/08181710342D

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PF-543 .cdx

$$$$
AZD1208.cdx
csChFnd80/08181710342D

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AZD1208.cdx

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Pentamidine isethionate.cdx
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phosphatase

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Pentamidine isethionate.cdx

$$$$
INH1.cdx
csChFnd80/08181710342D

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>  <Formula> (1,806)
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Pim

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>  <URL> (1,806)
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CX-6258 HCl .cdx

$$$$
EHT 1864.cdx
csChFnd80/08181710342D

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>  <Target> (1,807)
Rho

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>  <URL> (1,807)
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>  <CAS Number> (1,807)
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EHT 1864.cdx

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c-Met

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M  END
>  <Mol_ID> (1,818)
1818

>  <Formula> (1,818)
C8H11ClFNO2S

>  <MolWeight> (1,818)
239.6948432

>  <Item Name> (1,818)
AEBSF HCl

>  <Catalog Number> (1,818)
S7378

>  <Synonyms> (1,818)
N/A

>  <Target> (1,818)
Serine Protease

>  <Form> (1,818)
Hydrochloride

>  <URL> (1,818)
http://www.selleckchem.com/products/aebsf-hcl.html

>  <CAS Number> (1,818)
30827-99-7

>  <ALogP> (1,818)
1.261

>  <HBA_Count> (1,818)
2

>  <HBD_Count> (1,818)
1

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3

>  <Name> (1,818)
AEBSF hydrochloride .cdx

$$$$
MALT1 inhibitor.cdx
csChFnd80/08181710342D

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    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,819)
1819

>  <Formula> (1,819)
C19H17Cl3N4O3

>  <MolWeight> (1,819)
455.72228

>  <Item Name> (1,819)
MI-2 (MALT1 inhibitor)

>  <Catalog Number> (1,819)
S7429

>  <Synonyms> (1,819)
N/A

>  <Target> (1,819)
MALT

>  <Form> (1,819)
Free Base

>  <URL> (1,819)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

>  <CAS Number> (1,819)
1047953-91-2

>  <ALogP> (1,819)
4.653

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1

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8

>  <Name> (1,819)
MALT1 inhibitor.cdx

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/08181710342D

 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> (1,820)
1820

>  <Formula> (1,820)
C19H20F3IN2O5S

>  <MolWeight> (1,820)
572.3371796

>  <Item Name> (1,820)
Refametinib (RDEA119, Bay 86-9766)

>  <Catalog Number> (1,820)
S1089

>  <Synonyms> (1,820)
BAY 869766

>  <Target> (1,820)
MEK

>  <Form> (1,820)
Free Base

>  <URL> (1,820)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

>  <CAS Number> (1,820)
923032-37-5

>  <ALogP> (1,820)
2.827

>  <HBA_Count> (1,820)
3

>  <HBD_Count> (1,820)
4

>  <Num_RotatableBonds> (1,820)
9

>  <Name> (1,820)
Refametinib (RDEA119, Bay 86-9766) .cdx

$$$$
TAPI-1.cdx
csChFnd80/08181710342D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,821)
1821

>  <Formula> (1,821)
C26H37N5O5

>  <MolWeight> (1,821)
499.60248

>  <Item Name> (1,821)
TAPI-1

>  <Catalog Number> (1,821)
S7434

>  <Synonyms> (1,821)
N/A

>  <Target> (1,821)
Others

>  <Form> (1,821)
Free Base

>  <URL> (1,821)
http://www.selleckchem.com/products/tapi-1.html

>  <CAS Number> (1,821)
171235-71-5

>  <ALogP> (1,821)
0.954

>  <HBA_Count> (1,821)
4

>  <HBD_Count> (1,821)
5

>  <Num_RotatableBonds> (1,821)
13

>  <Name> (1,821)
TAPI-1.cdx

$$$$
PF-3758309.cdx
csChFnd80/08181710342D

 35 39  0  0  0  0  0  0  0  0999 V2000
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STAT

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csChFnd80/08181710342D

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C12H17Cl2NO3

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Meclofenoxate (Centrophenoxine) HCl

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N/A

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Meclofenoxate HCl.cdx

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csChFnd80/08181710342D

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csChFnd80/08181710342D

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Nelfinavir Mesylate

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>  <Target> (1,836)
HIV Protease

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Mesylate

>  <URL> (1,836)
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159989-65-8

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Nelfinavir mesylate .cdx

$$$$
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Sodium Channel

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3858-89-7

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$$$$
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Adrenergic Receptor

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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    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
    7.2746    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253    3.1294    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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  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
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 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
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 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  1  0  0  0
  6 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 22  2  0  0  0  0
 11 23  1  0  0  0  0
 15 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  6  0  0  0
 12 30  1  6  0  0  0
  9 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,839)
1839

>  <Formula> (1,839)
C21H22Cl2N2O8

>  <MolWeight> (1,839)
501.31398

>  <Item Name> (1,839)
Demeclocycline HCl

>  <Catalog Number> (1,839)
S4279

>  <Synonyms> (1,839)
N/A

>  <Target> (1,839)
Antifection

>  <Form> (1,839)
Hydrochloride

>  <URL> (1,839)
http://www.selleckchem.com/products/demeclocycline-hci.html

>  <CAS Number> (1,839)
64-73-3

>  <ALogP> (1,839)
-0.053

>  <HBA_Count> (1,839)
3

>  <HBD_Count> (1,839)
5

>  <Num_RotatableBonds> (1,839)
2

>  <Name> (1,839)
Demeclocycline hydrochloride.cdx

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/08181710342D

 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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 15  2  1  0  0  0  0
  3 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,840)
1840

>  <Formula> (1,840)
C20H22ClN

>  <MolWeight> (1,840)
311.84838

>  <Item Name> (1,840)
Cyclobenzaprine HCl

>  <Catalog Number> (1,840)
S4283

>  <Synonyms> (1,840)
N/A

>  <Target> (1,840)
5-HT Receptor

>  <Form> (1,840)
Hydrochloride

>  <URL> (1,840)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

>  <CAS Number> (1,840)
6202-23-9

>  <ALogP> (1,840)
4.709

>  <HBA_Count> (1,840)
0

>  <HBD_Count> (1,840)
0

>  <Num_RotatableBonds> (1,840)
3

>  <Name> (1,840)
Cyclobenzaprine HCl.cdx

$$$$
SB-3CT.cdx
csChFnd80/08181710342D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  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 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,841)
1841

>  <Formula> (1,841)
C15H14O3S2

>  <MolWeight> (1,841)
306.39986

>  <Item Name> (1,841)
SB-3CT

>  <Catalog Number> (1,841)
S7430

>  <Synonyms> (1,841)
N/A

>  <Target> (1,841)
MMP

>  <Form> (1,841)
Free Base

>  <URL> (1,841)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (1,841)
292605-14-2

>  <ALogP> (1,841)
3.377

>  <HBA_Count> (1,841)
3

>  <HBD_Count> (1,841)
0

>  <Num_RotatableBonds> (1,841)
5

>  <Name> (1,841)
SB-3CT.cdx

$$$$
Anidulafungin.cdx
csChFnd80/08181710342D

 82 88  0  0  0  0  0  0  0  0999 V2000
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   10.8097    9.0599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2078    9.1332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9416    7.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3330    7.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8434   10.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3771    3.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3937    4.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9539    3.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7524   14.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2130   17.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,842)
1842

>  <Formula> (1,842)
C58H73N7O17

>  <MolWeight> (1,842)
1140.23692

>  <Item Name> (1,842)
Anidulafungin (LY303366)

>  <Catalog Number> (1,842)
S4286

>  <Synonyms> (1,842)
N/A

>  <Target> (1,842)
Antifection

>  <Form> (1,842)
Free Base

>  <URL> (1,842)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

>  <CAS Number> (1,842)
166663-25-8

>  <ALogP> (1,842)
-0.358

>  <HBA_Count> (1,842)
8

>  <HBD_Count> (1,842)
14

>  <Num_RotatableBonds> (1,842)
14

>  <Name> (1,842)
Anidulafungin.cdx

$$$$
Chloroambucil.cdx
csChFnd80/08181710342D

 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
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M  END
>  <Mol_ID> (1,843)
1843

>  <Formula> (1,843)
C14H19Cl2NO2

>  <MolWeight> (1,843)
304.21216

>  <Item Name> (1,843)
Chloroambucil

>  <Catalog Number> (1,843)
S4288

>  <Synonyms> (1,843)
Chlorambucil

>  <Target> (1,843)
DNA/RNA Synthesis

>  <Form> (1,843)
Free Base

>  <URL> (1,843)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (1,843)
305-03-3

>  <ALogP> (1,843)
3.899

>  <HBA_Count> (1,843)
1

>  <HBD_Count> (1,843)
0

>  <Num_RotatableBonds> (1,843)
9

>  <Name> (1,843)
Chloroambucil.cdx

$$$$
Bambuterol HCl.cdx
csChFnd80/08181710342D

 27 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,844)
1844

>  <Formula> (1,844)
C18H30ClN3O5

>  <MolWeight> (1,844)
403.9009

>  <Item Name> (1,844)
Bambuterol HCl

>  <Catalog Number> (1,844)
S4277

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
Adrenergic Receptor

>  <Form> (1,844)
Hydrochloride

>  <URL> (1,844)
http://www.selleckchem.com/products/bambuterol-hci.html

>  <CAS Number> (1,844)
81732-46-9

>  <ALogP> (1,844)
2.109

>  <HBA_Count> (1,844)
4

>  <HBD_Count> (1,844)
2

>  <Num_RotatableBonds> (1,844)
8

>  <Name> (1,844)
Bambuterol HCl.cdx

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/08181710342D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,845)
1845

>  <Formula> (1,845)
C16H21ClIN3O4S

>  <MolWeight> (1,845)
513.77811

>  <Item Name> (1,845)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (1,845)
S7332

>  <Synonyms> (1,845)
N/A

>  <Target> (1,845)
Rho

>  <Form> (1,845)
Free Base

>  <URL> (1,845)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (1,845)
1469337-91-4

>  <ALogP> (1,845)
1.17

>  <HBA_Count> (1,845)
4

>  <HBD_Count> (1,845)
2

>  <Num_RotatableBonds> (1,845)
7

>  <Name> (1,845)
K-Ras(G12C) inhibitor 9.cdx

$$$$
SH-4-54.cdx
csChFnd80/08181710342D

 42 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,846)
1846

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C29H27F5N2O5S

>  <MolWeight> (1,846)
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SH-4-54

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S7337

>  <Synonyms> (1,846)
N/A

>  <Target> (1,846)
STAT

>  <Form> (1,846)
Free Base

>  <URL> (1,846)
http://www.selleckchem.com/products/sh-4-54.html

>  <CAS Number> (1,846)
1456632-40-8

>  <ALogP> (1,846)
6.221

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4

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0

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9

>  <Name> (1,846)
SH-4-54.cdx

$$$$
Promethazine hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,847)
1847

>  <Formula> (1,847)
C17H21ClN2S

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>  <Item Name> (1,847)
Promethazine HCl

>  <Catalog Number> (1,847)
S4293

>  <Synonyms> (1,847)
N/A

>  <Target> (1,847)
Histamine Receptor

>  <Form> (1,847)
Hydrochloride

>  <URL> (1,847)
http://www.selleckchem.com/products/promethazine-hcl.html

>  <CAS Number> (1,847)
58-33-3

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Promethazine hydrochloride.cdx

$$$$
MetoclopraMide HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,848)
1848

>  <Formula> (1,848)
C14H23Cl2N3O2

>  <MolWeight> (1,848)
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>  <Item Name> (1,848)
MetoclopraMide HCl

>  <Catalog Number> (1,848)
S4289

>  <Synonyms> (1,848)
N/A

>  <Target> (1,848)
Dopamine Receptor

>  <Form> (1,848)
Hydrochloride

>  <URL> (1,848)
http://www.selleckchem.com/products/metoclopramide-hcl.html

>  <CAS Number> (1,848)
7232-21-5

>  <ALogP> (1,848)
2.157

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2

>  <HBD_Count> (1,848)
2

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7

>  <Name> (1,848)
MetoclopraMide HCl.cdx

$$$$
Zotarolimus.cdx
csChFnd80/08181710342D

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S7565

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>  <Target> (1,853)
Src

>  <Form> (1,853)
Free Base

>  <URL> (1,853)
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837422-57-8

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WH-4-023.cdx

$$$$
N6022.cdx
csChFnd80/08181710342D

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M  END
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1854

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C24H22N4O3

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414.45648

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N6022

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S7589

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N/A

>  <Target> (1,854)
Others

>  <Form> (1,854)
Free Base

>  <URL> (1,854)
http://www.selleckchem.com/products/n6022.html

>  <CAS Number> (1,854)
1208315-24-5

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N6022.cdx

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,855)
1855

>  <Formula> (1,855)
C21H28ClNO

>  <MolWeight> (1,855)
345.90612

>  <Item Name> (1,855)
Diphenidol HCl

>  <Catalog Number> (1,855)
S4292

>  <Synonyms> (1,855)
N/A

>  <Target> (1,855)
AChR

>  <Form> (1,855)
Hydrochloride

>  <URL> (1,855)
http://www.selleckchem.com/products/diphenidol-hcl.html

>  <CAS Number> (1,855)
3254-89-5

>  <ALogP> (1,855)
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Diphenidol hydrochloride.cdx

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,856)
1856

>  <Formula> (1,856)
C23H34N3Na2O10P

>  <MolWeight> (1,856)
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>  <Item Name> (1,856)
Phosphoramidon Disodium Salt

>  <Catalog Number> (1,856)
S7382

>  <Synonyms> (1,856)
N/A

>  <Target> (1,856)
Others

>  <Form> (1,856)
Disodium Salt

>  <URL> (1,856)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

>  <CAS Number> (1,856)
164204-38-0

>  <ALogP> (1,856)
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>  <Name> (1,856)
Phosphoramidon disodium salt.cdx

$$$$
Digoxin .cdx
csChFnd80/08181710342D

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Sodium Channel

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Procainamide hydrochloride.cdx
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M  END
>  <Mol_ID> (1,861)
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>  <Formula> (1,861)
C13H22ClN3O

>  <MolWeight> (1,861)
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>  <Item Name> (1,861)
Procainamide HCl

>  <Catalog Number> (1,861)
S4294

>  <Synonyms> (1,861)
N/A

>  <Target> (1,861)
Sodium Channel

>  <Form> (1,861)
Hydrochloride

>  <URL> (1,861)
http://www.selleckchem.com/products/procainamide-hcl.html

>  <CAS Number> (1,861)
614-39-1

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Procainamide hydrochloride.cdx

$$$$
Labetalol hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,862)
1862

>  <Formula> (1,862)
C19H25ClN2O3

>  <MolWeight> (1,862)
364.8664

>  <Item Name> (1,862)
Labetalol HCl

>  <Catalog Number> (1,862)
S4291

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
Adrenergic Receptor

>  <Form> (1,862)
Hydrochloride

>  <URL> (1,862)
http://www.selleckchem.com/products/labetalol-hcl.html

>  <CAS Number> (1,862)
32780-64-6

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Labetalol hydrochloride.cdx

$$$$
deltarasin.cdx
csChFnd80/08181710342D

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1863

>  <Formula> (1,863)
C40H37N5O

>  <MolWeight> (1,863)
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>  <Item Name> (1,863)
Deltarasin

>  <Catalog Number> (1,863)
S7224

>  <Synonyms> (1,863)
N/A

>  <Target> (1,863)
PDE

>  <Form> (1,863)
Free Base

>  <URL> (1,863)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (1,863)
1440898-61-2

>  <ALogP> (1,863)
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>  <HBD_Count> (1,863)
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>  <Name> (1,863)
deltarasin.cdx

$$$$
Optovin.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,864)
1864

>  <Formula> (1,864)
C15H13N3OS2

>  <MolWeight> (1,864)
315.41322

>  <Item Name> (1,864)
Optovin

>  <Catalog Number> (1,864)
S8073

>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
Calcium Channel

>  <Form> (1,864)
Free Base

>  <URL> (1,864)
http://www.selleckchem.com/products/optovin.html

>  <CAS Number> (1,864)
348575-88-2

>  <ALogP> (1,864)
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>  <Name> (1,864)
Optovin.cdx

$$$$
Meclofenamate sodium.cdx
csChFnd80/08181710342D

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  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,865)
1865

>  <Formula> (1,865)
C14H10Cl2NNaO2

>  <MolWeight> (1,865)
318.13047

>  <Item Name> (1,865)
Meclofenamate sodium

>  <Catalog Number> (1,865)
S4295

>  <Synonyms> (1,865)
N/A

>  <Target> (1,865)
COX

>  <Form> (1,865)
Sodium Salt

>  <URL> (1,865)
http://www.selleckchem.com/products/meclofenamate-sodium.html

>  <CAS Number> (1,865)
6385-02-0

>  <ALogP> (1,865)
4.915

>  <HBA_Count> (1,865)
2

>  <HBD_Count> (1,865)
1

>  <Num_RotatableBonds> (1,865)
4

>  <Name> (1,865)
Meclofenamate sodium.cdx

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/08181710342D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,866)
1866

>  <Formula> (1,866)
C17H17ClF6N2O

>  <MolWeight> (1,866)
414.7730992

>  <Item Name> (1,866)
Mefloquine HCl

>  <Catalog Number> (1,866)
S4420

>  <Synonyms> (1,866)
N/A

>  <Target> (1,866)
Antifection

>  <Form> (1,866)
Hydrochloride

>  <URL> (1,866)
http://www.selleckchem.com/products/mefloquine-hcl.html

>  <CAS Number> (1,866)
51773-92-3

>  <ALogP> (1,866)
4.684

>  <HBA_Count> (1,866)
1

>  <HBD_Count> (1,866)
2

>  <Num_RotatableBonds> (1,866)
4

>  <Name> (1,866)
Mefloquine hydrochloride.cdx

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/08181710342D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
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M  END
>  <Mol_ID> (1,867)
1867

>  <Formula> (1,867)
C20H18FN5O2

>  <MolWeight> (1,867)
379.3876232

>  <Item Name> (1,867)
HSP990 (NVP-HSP990)

>  <Catalog Number> (1,867)
S7097

>  <Synonyms> (1,867)
N/A

>  <Target> (1,867)
HSP (e.g. HSP90)

>  <Form> (1,867)
Free Base

>  <URL> (1,867)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (1,867)
934343-74-5

>  <ALogP> (1,867)
2.669

>  <HBA_Count> (1,867)
5

>  <HBD_Count> (1,867)
2

>  <Num_RotatableBonds> (1,867)
3

>  <Name> (1,867)
NVP-HSP990(HSP990) .cdx

$$$$
3-deazaneplanocin A (DZNeP).cdx
csChFnd80/08181710342D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 11  9  1  1  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,868)
1868

>  <Formula> (1,868)
C12H15ClN4O3

>  <MolWeight> (1,868)
298.7255

>  <Item Name> (1,868)
3-deazaneplanocin A (DZNeP) HCl

>  <Catalog Number> (1,868)
S7120

>  <Synonyms> (1,868)
N/A

>  <Target> (1,868)
Histone Methyltransferase

>  <Form> (1,868)
Hydrochloride 

>  <URL> (1,868)
http://www.selleckchem.com/products/3-deazaneplanocin-a-dznep.html

>  <CAS Number> (1,868)
120964-45-6

>  <ALogP> (1,868)
-0.776

>  <HBA_Count> (1,868)
2

>  <HBD_Count> (1,868)
4

>  <Num_RotatableBonds> (1,868)
2

>  <Name> (1,868)
3-deazaneplanocin A (DZNeP).cdx

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/08181710342D

 86 85  0  0  0  0  0  0  0  0999 V2000
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Aliskiren Hemifumarate

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N/A

>  <Target> (1,869)
RAAS

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fumarate salt

>  <URL> (1,869)
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>  <CAS Number> (1,869)
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Aliskiren hemifumarate.cdx

$$$$
Bepotastine besilate.cdx
csChFnd80/08181710342D

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>  <Formula> (1,870)
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>  <MolWeight> (1,870)
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>  <Item Name> (1,870)
Bepotastine Besilate

>  <Catalog Number> (1,870)
S3037

>  <Synonyms> (1,870)
N/A

>  <Target> (1,870)
Histamine Receptor

>  <Form> (1,870)
Besilate salt

>  <URL> (1,870)
http://www.selleckchem.com/products/bepotastine-besilate.html

>  <CAS Number> (1,870)
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Bepotastine besilate.cdx

$$$$
BIBW2992 (Afatinib).cdx
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1871

>  <Formula> (1,871)
C24H25ClFN5O3

>  <MolWeight> (1,871)
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>  <Synonyms> (1,871)
N/A

>  <Target> (1,871)
EGFR

>  <Form> (1,871)
Free Base

>  <URL> (1,871)
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>  <CAS Number> (1,871)
439081-18-2

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BIBW2992 (Afatinib).cdx

$$$$
Caspofungin acetate.cdx
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M  END
>  <Mol_ID> (1,872)
1872

>  <Formula> (1,872)
C56H96N10O19

>  <MolWeight> (1,872)
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>  <Item Name> (1,872)
Caspofungin Acetate

>  <Catalog Number> (1,872)
S3073

>  <Synonyms> (1,872)
N/A

>  <Target> (1,872)
Antifection

>  <Form> (1,872)
diacetate

>  <URL> (1,872)
http://www.selleckchem.com/products/caspofungin-acetate.html

>  <CAS Number> (1,872)
179463-17-3

>  <ALogP> (1,872)
-8.482

>  <HBA_Count> (1,872)
9

>  <HBD_Count> (1,872)
16

>  <Num_RotatableBonds> (1,872)
23

>  <Name> (1,872)
Caspofungin acetate.cdx

$$$$
Doripenem Hydrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,873)
1873

>  <Formula> (1,873)
C15H26N4O7S2

>  <MolWeight> (1,873)
438.51954

>  <Item Name> (1,873)
Doripenem Hydrate

>  <Catalog Number> (1,873)
S1374

>  <Synonyms> (1,873)
S-4661

>  <Target> (1,873)
Antifection

>  <Form> (1,873)
Hydrate

>  <URL> (1,873)
http://www.selleckchem.com/products/Doripenem-Hydrate.html

>  <CAS Number> (1,873)
364622-82-2

>  <ALogP> (1,873)
-5.546

>  <HBA_Count> (1,873)
4

>  <HBD_Count> (1,873)
4

>  <Num_RotatableBonds> (1,873)
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>  <Name> (1,873)
Doripenem Hydrate.cdx

$$$$
Fesoterodine fumarate.cdx
csChFnd80/08181710342D

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   11.3393    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 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  9  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
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
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 16 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,874)
1874

>  <Formula> (1,874)
C30H41NO7

>  <MolWeight> (1,874)
527.64904

>  <Item Name> (1,874)
Fesoterodine Fumarate

>  <Catalog Number> (1,874)
S2240

>  <Synonyms> (1,874)
N/A

>  <Target> (1,874)
AChR

>  <Form> (1,874)
Fumarate 

>  <URL> (1,874)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

>  <CAS Number> (1,874)
286930-03-8

>  <ALogP> (1,874)
2.714

>  <HBA_Count> (1,874)
4

>  <HBD_Count> (1,874)
1

>  <Num_RotatableBonds> (1,874)
13

>  <Name> (1,874)
Fesoterodine fumarate.cdx

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/08181710342D

 67 68  0  0  0  0  0  0  0  0999 V2000
    8.6143    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    6.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6143    8.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    9.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8268   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    9.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601   11.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   12.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0434   14.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310   14.7719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559   14.7719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   15.4768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6850   10.5646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725    8.4646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6892    9.1622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2601    3.5500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9728    3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7493    3.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6546    2.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9819    7.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1985    7.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4110    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6234    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8358    7.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0483    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2607    7.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4731    7.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6856    7.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2607    5.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0483    9.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8358    5.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6234    9.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7624    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4039    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6163    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8288    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0412    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8288    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4039    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 12  7  1  0  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
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 25 26  1  0  0  0  0
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 14 29  1  6  0  0  0
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 36 32  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  6  0  0  0
 45 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 58 59  1  0  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
 61 64  1  1  0  0  0
 60 65  1  6  0  0  0
 59 66  1  6  0  0  0
 58 67  1  6  0  0  0
M  END
>  <Mol_ID> (1,875)
1875

>  <Formula> (1,875)
C37H56F7N6O16P

>  <MolWeight> (1,875)
1004.8337234

>  <Item Name> (1,875)
Fosaprepitant dimeglumine salt

>  <Catalog Number> (1,875)
S3038

>  <Synonyms> (1,875)
MK-0517

>  <Target> (1,875)
Others

>  <Form> (1,875)
dimeglumine salt

>  <URL> (1,875)
http://www.selleckchem.com/products/fosaprepitant.html

>  <CAS Number> (1,875)
265121-04-8

>  <ALogP> (1,875)
-1.235

>  <HBA_Count> (1,875)
4

>  <HBD_Count> (1,875)
13

>  <Num_RotatableBonds> (1,875)
21

>  <Name> (1,875)
Fosaprepitant dimeglumine.cdx

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/08181710342D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    2.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    4.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    6.3486    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
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  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
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 18 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
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 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> (1,876)
1876

>  <Formula> (1,876)
C22H26ClF2NO4

>  <MolWeight> (1,876)
441.8959464

>  <Item Name> (1,876)
Nebivolol HCl

>  <Catalog Number> (1,876)
S1549

>  <Synonyms> (1,876)
N/A

>  <Target> (1,876)
Adrenergic Receptor

>  <Form> (1,876)
Hydrochloride

>  <URL> (1,876)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (1,876)
152520-56-4

>  <ALogP> (1,876)
3.939

>  <HBA_Count> (1,876)
2

>  <HBD_Count> (1,876)
3

>  <Num_RotatableBonds> (1,876)
6

>  <Name> (1,876)
Nebivolol HCl (R-067555).cdx

$$$$
Ouabain Octahydrate.cdx
csChFnd80/08181710342D

 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
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M  END
>  <Mol_ID> (1,877)
1877

>  <Formula> (1,877)
C29H60O20

>  <MolWeight> (1,877)
728.7747

>  <Item Name> (1,877)
Ouabain

>  <Catalog Number> (1,877)
S4016

>  <Synonyms> (1,877)
N/A

>  <Target> (1,877)
Sodium Channel

>  <Form> (1,877)
8hydrate

>  <URL> (1,877)
http://www.selleckchem.com/products/ouabain.html

>  <CAS Number> (1,877)
630-60-4

>  <ALogP> (1,877)
-3.829

>  <HBA_Count> (1,877)
4

>  <HBD_Count> (1,877)
6

>  <Num_RotatableBonds> (1,877)
4

>  <Name> (1,877)
Ouabain Octahydrate.cdx

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,878)
1878

>  <Formula> (1,878)
C44H69NO12

>  <MolWeight> (1,878)
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>  <Item Name> (1,878)
Tacrolimus (FK506)

>  <Catalog Number> (1,878)
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>  <Synonyms> (1,878)
FR900506

>  <Target> (1,878)
mTOR

>  <Form> (1,878)
Free Base

>  <URL> (1,878)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

>  <CAS Number> (1,878)
104987-11-3

>  <ALogP> (1,878)
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>  <HBA_Count> (1,878)
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>  <Name> (1,878)
PROGRAF (tacrolimus).cdx

$$$$
Rosuvastatin calcium.cdx
csChFnd80/08181710342D

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Rosuvastatin Calcium

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HMG-CoA Reductase

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Calcium salt

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Rosuvastatin calcium.cdx

$$$$
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Ruxolitinib (INCB018424)

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N/A

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JAK

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Free Base

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941678-49-5

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R-Ruxolitinib.cdx

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M  END
>  <Mol_ID> (1,893)
1893

>  <Formula> (1,893)
C26H33FN4O3S

>  <MolWeight> (1,893)
500.6286232

>  <Item Name> (1,893)
LCL161

>  <Catalog Number> (1,893)
S7009

>  <Synonyms> (1,893)
N/A

>  <Target> (1,893)
IAP

>  <Form> (1,893)
Free Base

>  <URL> (1,893)
http://www.selleckchem.com/products/lcl161.html

>  <CAS Number> (1,893)
1005342-46-0

>  <ALogP> (1,893)
3.785

>  <HBA_Count> (1,893)
4

>  <HBD_Count> (1,893)
2

>  <Num_RotatableBonds> (1,893)
8

>  <Name> (1,893)
LCL161.cdx

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,894)
1894

>  <Formula> (1,894)
C15H17ClIN3O3

>  <MolWeight> (1,894)
449.67125

>  <Item Name> (1,894)
K-Ras(G12C) inhibitor 12

>  <Catalog Number> (1,894)
S7331

>  <Synonyms> (1,894)
N/A

>  <Target> (1,894)
Rho

>  <Form> (1,894)
Free Base

>  <URL> (1,894)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

>  <CAS Number> (1,894)
1469337-95-8

>  <ALogP> (1,894)
1.819

>  <HBA_Count> (1,894)
2

>  <HBD_Count> (1,894)
2

>  <Num_RotatableBonds> (1,894)
4

>  <Name> (1,894)
K-Ras(G12C) inhibitor 12.cdx

$$$$
Tasquinimod .cdx
csChFnd80/08181710342D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,895)
1895

>  <Formula> (1,895)
C20H17F3N2O4

>  <MolWeight> (1,895)
406.3551896

>  <Item Name> (1,895)
Tasquinimod

>  <Catalog Number> (1,895)
S7617

>  <Synonyms> (1,895)
ABR-215050

>  <Target> (1,895)
HDAC

>  <Form> (1,895)
Free Base

>  <URL> (1,895)
http://www.selleckchem.com/products/tasquinimod.html

>  <CAS Number> (1,895)
254964-60-8

>  <ALogP> (1,895)
2.797

>  <HBA_Count> (1,895)
3

>  <HBD_Count> (1,895)
1

>  <Num_RotatableBonds> (1,895)
4

>  <Name> (1,895)
Tasquinimod .cdx

$$$$
AGK 2.cdx
csChFnd80/08181710342D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,896)
1896

>  <Formula> (1,896)
C23H13Cl2N3O2

>  <MolWeight> (1,896)
434.27422

>  <Item Name> (1,896)
AGK2

>  <Catalog Number> (1,896)
S7577

>  <Synonyms> (1,896)
N/A

>  <Target> (1,896)
Sirtuin

>  <Form> (1,896)
Free Base

>  <URL> (1,896)
http://www.selleckchem.com/products/agk2.html

>  <CAS Number> (1,896)
304896-28-4

>  <ALogP> (1,896)
5.641

>  <HBA_Count> (1,896)
3

>  <HBD_Count> (1,896)
1

>  <Num_RotatableBonds> (1,896)
4

>  <Name> (1,896)
AGK 2.cdx

$$$$
Anacardic Acid.cdx
csChFnd80/08181710342D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,897)
1897

>  <Formula> (1,897)
C22H36O3

>  <MolWeight> (1,897)
348.51944

>  <Item Name> (1,897)
Anacardic Acid

>  <Catalog Number> (1,897)
S7582

>  <Synonyms> (1,897)
6-pentadecylsalicylic Acid

>  <Target> (1,897)
Histone Acetyltransferase

>  <Form> (1,897)
Free Base

>  <URL> (1,897)
http://www.selleckchem.com/products/anacardic-acid.html

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Anacardic Acid.cdx

$$$$
Abscisic acid.cdx
csChFnd80/08181710342D

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1898

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C15H20O4

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Abscisic Acid (Dormin)

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S7594

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Abscisin II

>  <Target> (1,898)
Others

>  <Form> (1,898)
Free Base

>  <URL> (1,898)
http://www.selleckchem.com/products/abscisic-acid-dormin.html

>  <CAS Number> (1,898)
21293-29-8

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Abscisic acid.cdx

$$$$
Salmeterol xinafoate.cdx
csChFnd80/08181710342D

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Salmeterol Xinafoate

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N/A

>  <Target> (1,899)
Adrenergic Receptor

>  <Form> (1,899)
xinafoate

>  <URL> (1,899)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

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Salmeterol xinafoate.cdx

$$$$
GNF5837.cdx
csChFnd80/08181710342D

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GNF5837.cdx

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PD128907.cdx
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Dopamine Receptor

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JNK

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Mdm2

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$$$$
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(+)-Nutlin-3

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Nutlin-3b.cdx

$$$$
Disopyramide Phosphate.cdx
csChFnd80/08181710342D

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Pentoxyverine Citrate

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AChR

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Disopyramide Phosphate.cdx

$$$$
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csChFnd80/08181710342D

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Sodium Channel

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levobupivacaine hydrochloride.cdx

$$$$
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csChFnd80/08181710342D

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ALK

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Histone Methyltransferase

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M  END
>  <Mol_ID> (1,947)
1947

>  <Formula> (1,947)
C22H21N3O3S

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407.48544

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ML141

>  <Catalog Number> (1,947)
S7686

>  <Synonyms> (1,947)
CID-2950007

>  <Target> (1,947)
Rho

>  <Form> (1,947)
Free Base

>  <URL> (1,947)
http://www.selleckchem.com/products/ml141.html

>  <CAS Number> (1,947)
71203-35-5

>  <ALogP> (1,947)
3.87

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>  <Name> (1,947)
ML141.cdx

$$$$
BRD4770.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,948)
1948

>  <Formula> (1,948)
C25H23N3O3

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413.46842

>  <Item Name> (1,948)
BRD4770

>  <Catalog Number> (1,948)
S7591

>  <Synonyms> (1,948)
N/A

>  <Target> (1,948)
Histone Methyltransferase

>  <Form> (1,948)
Free Base

>  <URL> (1,948)
http://www.selleckchem.com/products/brd4770.html

>  <CAS Number> (1,948)
1374601-40-7

>  <ALogP> (1,948)
5.094

>  <HBA_Count> (1,948)
4

>  <HBD_Count> (1,948)
1

>  <Num_RotatableBonds> (1,948)
8

>  <Name> (1,948)
BRD4770.cdx

$$$$
PX-478 2HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,949)
1949

>  <Formula> (1,949)
C13H20Cl4N2O3

>  <MolWeight> (1,949)
394.1215

>  <Item Name> (1,949)
PX-478 2HCl

>  <Catalog Number> (1,949)
S7612

>  <Synonyms> (1,949)
N/A

>  <Target> (1,949)
HIF

>  <Form> (1,949)
Dihydrochlorid

>  <URL> (1,949)
http://www.selleckchem.com/products/px-478-2hcl.html

>  <CAS Number> (1,949)
685898-44-6

>  <ALogP> (1,949)
-0.251

>  <HBA_Count> (1,949)
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>  <HBD_Count> (1,949)
1

>  <Num_RotatableBonds> (1,949)
8

>  <Name> (1,949)
PX-478 2HCl.cdx

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,950)
1950

>  <Formula> (1,950)
C22H22O8

>  <MolWeight> (1,950)
414.40528

>  <Item Name> (1,950)
Picropodophyllin (PPP)

>  <Catalog Number> (1,950)
S7668

>  <Synonyms> (1,950)
AXL1717

>  <Target> (1,950)
IGF-1R

>  <Form> (1,950)
Free Base

>  <URL> (1,950)
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>  <CAS Number> (1,950)
477-47-4

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>  <HBD_Count> (1,950)
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>  <Name> (1,950)
S7668-Picropodophyllin (PPP).cdx

$$$$
YK-4-279.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,951)
1951

>  <Formula> (1,951)
C17H13Cl2NO4

>  <MolWeight> (1,951)
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>  <Item Name> (1,951)
YK-4-279

>  <Catalog Number> (1,951)
S7679

>  <Synonyms> (1,951)
N/A

>  <Target> (1,951)
DNA/RNA Synthesis

>  <Form> (1,951)
Free Base

>  <URL> (1,951)
http://www.selleckchem.com/products/yk-4-279.html

>  <CAS Number> (1,951)
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>  <ALogP> (1,951)
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>  <HBD_Count> (1,951)
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>  <Name> (1,951)
YK-4-279.cdx

$$$$
Reversine.cdx
csChFnd80/08181710342D

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Histone Demethylase

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M  END
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>  <MolWeight> (1,975)
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>  <Synonyms> (1,975)
N/A

>  <Target> (1,975)
PI3K

>  <Form> (1,975)
Free Base

>  <URL> (1,975)
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>  <CAS Number> (1,975)
955977-50-1

>  <ALogP> (1,975)
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PI-3065.cdx

$$$$
BAF312 (Siponimod).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,976)
1976

>  <Formula> (1,976)
C29H35F3N2O3

>  <MolWeight> (1,976)
516.5950096

>  <Item Name> (1,976)
BAF312 (Siponimod)

>  <Catalog Number> (1,976)
S7179

>  <Synonyms> (1,976)
N/A

>  <Target> (1,976)
S1P Receptor

>  <Form> (1,976)
Free Base

>  <URL> (1,976)
http://www.selleckchem.com/products/baf312-siponimod.html

>  <CAS Number> (1,976)
1230487-00-9

>  <ALogP> (1,976)
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>  <HBA_Count> (1,976)
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>  <HBD_Count> (1,976)
0

>  <Num_RotatableBonds> (1,976)
10

>  <Name> (1,976)
BAF312 (Siponimod).cdx

$$$$
FTI 277 HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,977)
1977

>  <Formula> (1,977)
C22H30ClN3O3S2

>  <MolWeight> (1,977)
484.0749

>  <Item Name> (1,977)
FTI 277 HCl

>  <Catalog Number> (1,977)
S7465

>  <Synonyms> (1,977)
N/A

>  <Target> (1,977)
Transferase

>  <Form> (1,977)
hydrochloride salt

>  <URL> (1,977)
http://www.selleckchem.com/products/fti-277-hcl.html

>  <CAS Number> (1,977)
180977-34-8

>  <ALogP> (1,977)
2.897

>  <HBA_Count> (1,977)
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>  <HBD_Count> (1,977)
3

>  <Num_RotatableBonds> (1,977)
12

>  <Name> (1,977)
FTI 277 HCl.cdx

$$$$
GKT137831.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (1,978)
1978

>  <Formula> (1,978)
C21H19ClN4O2

>  <MolWeight> (1,978)
394.85416

>  <Item Name> (1,978)
GKT137831

>  <Catalog Number> (1,978)
S7171

>  <Synonyms> (1,978)
N/A

>  <Target> (1,978)
NADPH oxidase

>  <Form> (1,978)
Free Base

>  <URL> (1,978)
http://www.selleckchem.com/products/gkt137831.html

>  <CAS Number> (1,978)
1218942-37-0

>  <ALogP> (1,978)
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>  <HBA_Count> (1,978)
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>  <HBD_Count> (1,978)
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>  <Num_RotatableBonds> (1,978)
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>  <Name> (1,978)
GKT137831.cdx

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,979)
1979

>  <Formula> (1,979)
C24H28Cl2N2O4

>  <MolWeight> (1,979)
479.39612

>  <Item Name> (1,979)
SBE 13 HCl

>  <Catalog Number> (1,979)
S7720

>  <Synonyms> (1,979)
N/A

>  <Target> (1,979)
PLK

>  <Form> (1,979)
Hydrochloride

>  <URL> (1,979)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <CAS Number> (1,979)
1052532-15-6

>  <ALogP> (1,979)
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>  <HBA_Count> (1,979)
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>  <HBD_Count> (1,979)
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SBE 13 hydrochloride.cdx

$$$$
Bikinin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,980)
1980

>  <Formula> (1,980)
C9H9BrN2O3

>  <MolWeight> (1,980)
273.08336

>  <Item Name> (1,980)
Bikinin

>  <Catalog Number> (1,980)
S7722

>  <Synonyms> (1,980)
N/A

>  <Target> (1,980)
GSK-3

>  <Form> (1,980)
Free Base

>  <URL> (1,980)
http://www.selleckchem.com/products/bikinin.html

>  <CAS Number> (1,980)
188011-69-0

>  <ALogP> (1,980)
0.932

>  <HBA_Count> (1,980)
3

>  <HBD_Count> (1,980)
1

>  <Num_RotatableBonds> (1,980)
4

>  <Name> (1,980)
Bikinin.cdx

$$$$
SD208.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,981)
1981

>  <Formula> (1,981)
C17H10ClFN6

>  <MolWeight> (1,981)
352.7529032

>  <Item Name> (1,981)
SD-208

>  <Catalog Number> (1,981)
S7624

>  <Synonyms> (1,981)
N/A

>  <Target> (1,981)
TGF-beta/Smad

>  <Form> (1,981)
Free Base

>  <URL> (1,981)
http://www.selleckchem.com/products/sd-208.html

>  <CAS Number> (1,981)
627536-09-8

>  <ALogP> (1,981)
3.139

>  <HBA_Count> (1,981)
5

>  <HBD_Count> (1,981)
1

>  <Num_RotatableBonds> (1,981)
3

>  <Name> (1,981)
SD208.cdx

$$$$
LFM-A13.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,982)
1982

>  <Formula> (1,982)
C11H8Br2N2O2

>  <MolWeight> (1,982)
360.00142

>  <Item Name> (1,982)
LFM-A13

>  <Catalog Number> (1,982)
S7734

>  <Synonyms> (1,982)
N/A

>  <Target> (1,982)
BTK

>  <Form> (1,982)
Free Base

>  <URL> (1,982)
http://www.selleckchem.com/products/lfm-a13.html

>  <CAS Number> (1,982)
244240-24-2

>  <ALogP> (1,982)
2.645

>  <HBA_Count> (1,982)
1

>  <HBD_Count> (1,982)
2

>  <Num_RotatableBonds> (1,982)
2

>  <Name> (1,982)
LFM-A13.cdx

$$$$
XEN445.cdx
csChFnd80/08181710342D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (1,983)
1983

>  <Formula> (1,983)
C18H17F3N2O3R

>  <MolWeight> (1,983)
366.3343896

>  <Item Name> (1,983)
XEN445

>  <Catalog Number> (1,983)
S7457

>  <Synonyms> (1,983)
N/A

>  <Target> (1,983)
Lipase

>  <Form> (1,983)
Free Base

>  <URL> (1,983)
http://www.selleckchem.com/products/xen445.html

>  <CAS Number> (1,983)
1515856-92-4

>  <ALogP> (1,983)
3.725

>  <HBA_Count> (1,983)
3

>  <HBD_Count> (1,983)
0

>  <Num_RotatableBonds> (1,983)
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>  <Name> (1,983)
XEN445.cdx

$$$$
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M  END
>  <Mol_ID> (1,987)
1987

>  <Formula> (1,987)
C28H27F4N7O3S

>  <MolWeight> (1,987)
617.6176928

>  <Item Name> (1,987)
LY2584702 tosylate

>  <Catalog Number> (1,987)
S7704

>  <Synonyms> (1,987)
N/A

>  <Target> (1,987)
S6 Kinase

>  <Form> (1,987)
Tosylate

>  <URL> (1,987)
http://www.selleckchem.com/products/ly2584702-tosylate.html

>  <CAS Number> (1,987)
1082949-68-5

>  <ALogP> (1,987)
5.829

>  <HBA_Count> (1,987)
4

>  <HBD_Count> (1,987)
1

>  <Num_RotatableBonds> (1,987)
5

>  <Name> (1,987)
LY2584702 tosylate.cdx

$$$$
RN486.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,988)
1988

>  <Formula> (1,988)
C35H35FN6O3

>  <MolWeight> (1,988)
606.6892032

>  <Item Name> (1,988)
RN486

>  <Catalog Number> (1,988)
S7080

>  <Synonyms> (1,988)
N/A

>  <Target> (1,988)
BTK

>  <Form> (1,988)
Free Base

>  <URL> (1,988)
http://www.selleckchem.com/products/rn486.html

>  <CAS Number> (1,988)
no

>  <ALogP> (1,988)
3.061

>  <HBA_Count> (1,988)
3

>  <HBD_Count> (1,988)
2

>  <Num_RotatableBonds> (1,988)
7

>  <Name> (1,988)
RN486.cdx

$$$$
Dovitinib Lactate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,989)
1989

>  <Formula> (1,989)
C24H27FN6O4

>  <MolWeight> (1,989)
482.5073832

>  <Item Name> (1,989)
Dovitinib (TKI258) Lactate

>  <Catalog Number> (1,989)
S7765

>  <Synonyms> (1,989)
N/A

>  <Target> (1,989)
FLT3

>  <Form> (1,989)
Lactate

>  <URL> (1,989)
http://www.selleckchem.com/products/dovitinib-tki258-lactate.html

>  <CAS Number> (1,989)
915769-50-5

>  <ALogP> (1,989)
-1.646

>  <HBA_Count> (1,989)
3

>  <HBD_Count> (1,989)
4

>  <Num_RotatableBonds> (1,989)
3

>  <Name> (1,989)
Dovitinib Lactate.cdx

$$$$
BLZ945.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (1,990)
1990

>  <Formula> (1,990)
C20H22N4O3S

>  <MolWeight> (1,990)
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>  <Mol_ID> (1,994)
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N/A

>  <Target> (1,994)
Histone Methyltransferase

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1995

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N/A

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AhR

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301326-22-7

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>  <Target> (1,996)
Histone Demethylase

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>  <URL> (1,996)
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GSK-LSD1  dihydrochloride.cdx

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Rho

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>  <Name> (1,997)
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2002

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C22H21N3O3S

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>  <Synonyms> (2,002)
N/A

>  <Target> (2,002)
Trk receptor

>  <Form> (2,002)
Free Base

>  <URL> (2,002)
http://www.selleckchem.com/products/ana-12.html

>  <CAS Number> (2,002)
219766-25-3

>  <ALogP> (2,002)
3.088

>  <HBA_Count> (2,002)
3

>  <HBD_Count> (2,002)
3

>  <Num_RotatableBonds> (2,002)
4

>  <Name> (2,002)
ANA-12.cdx

$$$$
LM-3573.cdx
csChFnd80/08181710342D

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2003

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Dasatinib Monohydrate

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S7782

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BMS-354825 Monohydrate

>  <Target> (2,003)
Src

>  <Form> (2,003)
Monohydrate

>  <URL> (2,003)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

>  <CAS Number> (2,003)
863127-77-9

>  <ALogP> (2,003)
3.232

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4

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3

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7

>  <Name> (2,003)
LM-3573.cdx

$$$$
LM-3572.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,004)
2004

>  <Formula> (2,004)
C22H27FN4O2

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>  <Item Name> (2,004)
Sunitinib

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SU11248

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PDGFR

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>  <URL> (2,004)
http://www.selleckchem.com/products/sunitinib.html

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557795-19-4

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3

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7

>  <Name> (2,004)
LM-3572.cdx

$$$$
Elacridar.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,005)
2005

>  <Formula> (2,005)
C34H33N3O5

>  <MolWeight> (2,005)
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>  <Item Name> (2,005)
Elacridar (GF120918)

>  <Catalog Number> (2,005)
S7772

>  <Synonyms> (2,005)
N/A

>  <Target> (2,005)
P-gp

>  <Form> (2,005)
Free Base

>  <URL> (2,005)
http://www.selleckchem.com/products/elacridar-gf120918.html

>  <CAS Number> (2,005)
143664-11-3

>  <ALogP> (2,005)
5.742

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5

>  <HBD_Count> (2,005)
2

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Elacridar.cdx

$$$$
Erlotinib free Base.cdx
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M  END
>  <Mol_ID> (2,006)
2006

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C22H23N3O4

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>  <Synonyms> (2,006)
CP358774, NSC 718781

>  <Target> (2,006)
EGFR

>  <Form> (2,006)
Free Base

>  <URL> (2,006)
http://www.selleckchem.com/products/erlotinib.html

>  <CAS Number> (2,006)
183321-74-6

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>  <Name> (2,006)
Erlotinib free Base.cdx

$$$$
CL-387785.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,007)
2007

>  <Formula> (2,007)
C18H13BrN4O

>  <MolWeight> (2,007)
381.22602

>  <Item Name> (2,007)
CL-387785 (EKI-785)

>  <Catalog Number> (2,007)
S7557

>  <Synonyms> (2,007)
N/A

>  <Target> (2,007)
EGFR

>  <Form> (2,007)
Free Base

>  <URL> (2,007)
http://www.selleckchem.com/products/cl-387785-eki-785.html

>  <CAS Number> (2,007)
194423-06-8

>  <ALogP> (2,007)
4.568

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3

>  <HBD_Count> (2,007)
2

>  <Num_RotatableBonds> (2,007)
4

>  <Name> (2,007)
CL-387785.cdx

$$$$
PF-2341066.cdx
csChFnd80/08181710342D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 29 24  1  0  0  0  0
  9 30  1  1  0  0  0
 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (2,008)
2008

>  <Formula> (2,008)
C21H22Cl2FN5O

>  <MolWeight> (2,008)
450.3366832

>  <Item Name> (2,008)
Crizotinib (PF-02341066)

>  <Catalog Number> (2,008)
S1068

>  <Synonyms> (2,008)
N/A

>  <Target> (2,008)
c-Met, ALK

>  <Form> (2,008)
Free Base

>  <URL> (2,008)
http://www.selleckchem.com/products/PF-2341066.html

>  <CAS Number> (2,008)
877399-52-5, 877399-53-6 (acetate)

>  <ALogP> (2,008)
3.693

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3

>  <HBD_Count> (2,008)
2

>  <Num_RotatableBonds> (2,008)
5

>  <Name> (2,008)
PF-2341066.cdx

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,009)
2009

>  <Formula> (2,009)
C24H30ClN7O2

>  <MolWeight> (2,009)
483.9937

>  <Item Name> (2,009)
PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (2,009)
S1116

>  <Synonyms> (2,009)
N/A

>  <Target> (2,009)
CDK

>  <Form> (2,009)
Hydrochloride

>  <URL> (2,009)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (2,009)
827022-32-2, 571190-30-2 (free base)

>  <ALogP> (2,009)
3.183

>  <HBA_Count> (2,009)
5

>  <HBD_Count> (2,009)
2

>  <Num_RotatableBonds> (2,009)
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>  <Name> (2,009)
PD-0332991 hydrochloride.cdx

$$$$
S-crizotinib.cdx
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  7 51  1  0  0  0  0
M  END
>  <Mol_ID> (2,027)
2027

>  <Formula> (2,027)
C33H33N3O15

>  <MolWeight> (2,027)
711.62622

>  <Item Name> (2,027)
BRD7552

>  <Catalog Number> (2,027)
S7363

>  <Synonyms> (2,027)
N/A

>  <Target> (2,027)
Others

>  <Form> (2,027)
Free Base

>  <URL> (2,027)
http://www.selleckchem.com/products/brd7552.html

>  <CAS Number> (2,027)
1137359-47-7

>  <ALogP> (2,027)
3.49

>  <HBA_Count> (2,027)
14

>  <HBD_Count> (2,027)
4

>  <Num_RotatableBonds> (2,027)
14

>  <Name> (2,027)
BRD7552.cdx

$$$$
Purvalanol A.cdx
csChFnd80/08181710342D

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    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,028)
2028

>  <Formula> (2,028)
C19H25ClN6O

>  <MolWeight> (2,028)
388.8944

>  <Item Name> (2,028)
Purvalanol A

>  <Catalog Number> (2,028)
S7793

>  <Synonyms> (2,028)
N/A

>  <Target> (2,028)
CDK

>  <Form> (2,028)
Free Base

>  <URL> (2,028)
http://www.selleckchem.com/products/purvalanol-a.html

>  <CAS Number> (2,028)
212844-53-6

>  <ALogP> (2,028)
4.462

>  <HBA_Count> (2,028)
3

>  <HBD_Count> (2,028)
3

>  <Num_RotatableBonds> (2,028)
7

>  <Name> (2,028)
Purvalanol A.cdx

$$$$
AZD2932.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,029)
2029

>  <Formula> (2,029)
C24H25N5O4

>  <MolWeight> (2,029)
447.4864

>  <Item Name> (2,029)
AZD2932

>  <Catalog Number> (2,029)
S7003

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
PDGFR

>  <Form> (2,029)
Free Base

>  <URL> (2,029)
http://www.selleckchem.com/products/azd2932.html

>  <CAS Number> (2,029)
883986-34-3

>  <ALogP> (2,029)
3.65

>  <HBA_Count> (2,029)
7

>  <HBD_Count> (2,029)
1

>  <Num_RotatableBonds> (2,029)
8

>  <Name> (2,029)
AZD2932.cdx

$$$$
NU1025.cdx
csChFnd80/08181710342D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,030)
2030

>  <Formula> (2,030)
C9H8N2O2

>  <MolWeight> (2,030)
176.17202

>  <Item Name> (2,030)
NU1025

>  <Catalog Number> (2,030)
S7730

>  <Synonyms> (2,030)
NSC 696807

>  <Target> (2,030)
PARP

>  <Form> (2,030)
Free Base

>  <URL> (2,030)
http://www.selleckchem.com/products/nu1025.html

>  <CAS Number> (2,030)
90417-38-2

>  <ALogP> (2,030)
0.587

>  <HBA_Count> (2,030)
2

>  <HBD_Count> (2,030)
2

>  <Num_RotatableBonds> (2,030)
0

>  <Name> (2,030)
NU1025.cdx

$$$$
Marimastat (BB-25.cdx
csChFnd80/08181710342D

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S7774

>  <Synonyms> (2,035)
N/A

>  <Target> (2,035)
Src

>  <Form> (2,035)
Free Base

>  <URL> (2,035)
http://www.selleckchem.com/products/su6656.html

>  <CAS Number> (2,035)
330161-87-0

>  <ALogP> (2,035)
2.616

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SU6656.cdx

$$$$
A-438079 HCl.cdx
csChFnd80/08181710342D

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>  <Formula> (2,036)
C13H10Cl3N5

>  <MolWeight> (2,036)
342.611

>  <Item Name> (2,036)
A-438079 HCl

>  <Catalog Number> (2,036)
S7705

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
P2 Receptor

>  <Form> (2,036)
Hydrochloride

>  <URL> (2,036)
http://www.selleckchem.com/products/a-438079-hcl.html

>  <CAS Number> (2,036)
899431-18-6

>  <ALogP> (2,036)
3.209

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>  <Name> (2,036)
A-438079 HCl.cdx

$$$$
KNK437.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,037)
2037

>  <Formula> (2,037)
C13H11NO4

>  <MolWeight> (2,037)
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>  <Item Name> (2,037)
KNK437

>  <Catalog Number> (2,037)
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>  <Synonyms> (2,037)
N/A

>  <Target> (2,037)
HSP (e.g. HSP90)

>  <Form> (2,037)
Free Base

>  <URL> (2,037)
http://www.selleckchem.com/products/knk437.html

>  <CAS Number> (2,037)
218924-25-5

>  <ALogP> (2,037)
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>  <Name> (2,037)
KNK437.cdx

$$$$
cyclo(RGDfK).cdx
csChFnd80/08181710342D

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2038

>  <Formula> (2,038)
C29H42F3N9O9

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Cyclo (-RGDfK)

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>  <Synonyms> (2,038)
N/A

>  <Target> (2,038)
Integrin

>  <Form> (2,038)
triflouroacetate

>  <URL> (2,038)
http://www.selleckchem.com/products/cyclo-rgdfk.html

>  <CAS Number> (2,038)
161552-03-0

>  <ALogP> (2,038)
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>  <Name> (2,038)
cyclo(RGDfK).cdx

$$$$
D 4476.cdx
csChFnd80/08181710342D

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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,051)
2051

>  <Formula> (2,051)
C21H29N6O5P

>  <MolWeight> (2,051)
476.465921

>  <Item Name> (2,051)
Tenofovir Alafenamide (GS-7340)

>  <Catalog Number> (2,051)
S7856

>  <Synonyms> (2,051)
N/A

>  <Target> (2,051)
Reverse Transcriptase

>  <Form> (2,051)
Free Base

>  <URL> (2,051)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

>  <CAS Number> (2,051)
379270-37-8

>  <ALogP> (2,051)
1.526

>  <HBA_Count> (2,051)
8

>  <HBD_Count> (2,051)
2

>  <Num_RotatableBonds> (2,051)
12

>  <Name> (2,051)
Tenofovir alafenamide.cdx

$$$$
BPTES.cdx
csChFnd80/08181710342D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,052)
2052

>  <Formula> (2,052)
C24H24N6O2S3

>  <MolWeight> (2,052)
524.68136

>  <Item Name> (2,052)
BPTES

>  <Catalog Number> (2,052)
S7753

>  <Synonyms> (2,052)
N/A

>  <Target> (2,052)
Glutaminase

>  <Form> (2,052)
Free Base

>  <URL> (2,052)
http://www.selleckchem.com/products/bptes.html

>  <CAS Number> (2,052)
314045-39-1

>  <ALogP> (2,052)
3.432

>  <HBA_Count> (2,052)
6

>  <HBD_Count> (2,052)
2

>  <Num_RotatableBonds> (2,052)
12

>  <Name> (2,052)
BPTES.cdx

$$$$
Licochalcone A.cdx
csChFnd80/08181710342D

 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> (2,053)
2053

>  <Formula> (2,053)
C21H22O4

>  <MolWeight> (2,053)
338.39698

>  <Item Name> (2,053)
Licochalcone A

>  <Catalog Number> (2,053)
S7828

>  <Synonyms> (2,053)
N/A

>  <Target> (2,053)
Estrogen/progestogen Receptor

>  <Form> (2,053)
Free Base

>  <URL> (2,053)
http://www.selleckchem.com/products/licochalcone-a.html

>  <CAS Number> (2,053)
58749-22-7

>  <ALogP> (2,053)
4.667

>  <HBA_Count> (2,053)
2

>  <HBD_Count> (2,053)
2

>  <Num_RotatableBonds> (2,053)
6

>  <Name> (2,053)
Licochalcone A.cdx

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/08181710342D

 41 42  0  0  0  0  0  0  0  0999 V2000
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diolamine

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DPP-4

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 phosphate &monohydrate

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Histone Methyltransferase

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disodium salt

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M  END
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C25H27N9

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>  <Item Name> (2,076)
UM171

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S7608

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N/A

>  <Target> (2,076)
Others

>  <Form> (2,076)
Free Base

>  <URL> (2,076)
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1448724-09-1

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UM171.cdx

$$$$
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2077

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C30H30CaO8

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>  <Item Name> (2,077)
Fenoprofen calcium hydrate

>  <Catalog Number> (2,077)
S3027

>  <Synonyms> (2,077)
N/A

>  <Target> (2,077)
Immunology & Inflammation related

>  <Form> (2,077)
Calcium dihydrate salt

>  <URL> (2,077)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

>  <CAS Number> (2,077)
71720-56-4

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S3027.cdx

$$$$
S4059.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,078)
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C5FeN6Na2O

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Sodium Nitroprusside

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N/A

>  <Target> (2,078)
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Fe complex

>  <URL> (2,078)
http://www.selleckchem.com/products/sodium-nitroprusside.html

>  <CAS Number> (2,078)
14402-89-2

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S4059.cdx

$$$$
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csChFnd80/08181710342D

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2079

>  <Formula> (2,079)
C20H16Cl3N3O4S

>  <MolWeight> (2,079)
500.78274

>  <Item Name> (2,079)
Sertaconazole nitrate

>  <Catalog Number> (2,079)
S3161

>  <Synonyms> (2,079)
FI-7045

>  <Target> (2,079)
Antifection

>  <Form> (2,079)
Nitrate

>  <URL> (2,079)
http://www.selleckchem.com/products/sertaconazole-nitrate.html

>  <CAS Number> (2,079)
99592-39-9

>  <ALogP> (2,079)
4.584

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Sertaconazole nitrate.cdx

$$$$
Pyrilamine Maleate.cdx
csChFnd80/08181710342D

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M  END
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2080

>  <Formula> (2,080)
C21H27N3O5

>  <MolWeight> (2,080)
401.45618

>  <Item Name> (2,080)
Pyrilamine maleate

>  <Catalog Number> (2,080)
S4382

>  <Synonyms> (2,080)
Mepyramine Maleate

>  <Target> (2,080)
Others

>  <Form> (2,080)
maleate

>  <URL> (2,080)
http://www.selleckchem.com/products/pyrila

>  <CAS Number> (2,080)
59-33-6

>  <ALogP> (2,080)
0.09

>  <HBA_Count> (2,080)
4

>  <HBD_Count> (2,080)
0

>  <Num_RotatableBonds> (2,080)
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>  <Name> (2,080)
Pyrilamine Maleate.cdx

$$$$
RTA 408.cdx
csChFnd80/08181710342D

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2081

>  <Formula> (2,081)
C33H44F2N2O3

>  <MolWeight> (2,081)
554.7108664

>  <Item Name> (2,081)
Omaveloxolone (RTA-408)

>  <Catalog Number> (2,081)
S7672

>  <Synonyms> (2,081)
N/A

>  <Target> (2,081)
NF-¦ÊB

>  <Form> (2,081)
Free Base

>  <URL> (2,081)
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>  <CAS Number> (2,081)
1474034-05-3

>  <ALogP> (2,081)
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>  <HBD_Count> (2,081)
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>  <Name> (2,081)
RTA 408.cdx

$$$$
8-Bromo-cAMP.cdx
csChFnd80/08181710342D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,082)
2082

>  <Formula> (2,082)
C10H10BrN5NaO6P

>  <MolWeight> (2,082)
430.083831

>  <Item Name> (2,082)
8-Bromo-cAMP

>  <Catalog Number> (2,082)
S7857

>  <Synonyms> (2,082)
N/A

>  <Target> (2,082)
PKA

>  <Form> (2,082)
sodium salt

>  <URL> (2,082)
http://www.selleckchem.com/products/8-bromo-camp.html

>  <CAS Number> (2,082)
76939-46-3

>  <ALogP> (2,082)
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2

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>  <Name> (2,082)
8-Bromo-cAMP.cdx

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/08181710342D

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2083

>  <Formula> (2,083)
C11H13BrFN7O4S

>  <MolWeight> (2,083)
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>  <Item Name> (2,083)
Epacadostat (INCB024360)

>  <Catalog Number> (2,083)
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>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
IDO

>  <Form> (2,083)
Free Base

>  <URL> (2,083)
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>  <CAS Number> (2,083)
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>  <ALogP> (2,083)
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$$$$
Smoothened agonist (SAG) HCl.cdx
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Smoothened agonist (SAG) HCl.cdx

$$$$
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MTH1

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TH287.cdx

$$$$
BQ-123.cdx
csChFnd80/08181710342D

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Endothelin Receptor

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GSK503.cdx
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832115-62-5

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Isoxazole 9 (ISX-9).cdx

$$$$
Oleuropein.cdx
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>  <Target> (2,096)
ROS

>  <Form> (2,096)
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>  <URL> (2,096)
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32619-42-4

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Oleuropein.cdx

$$$$
MMAE.cdx
csChFnd80/08181710342D

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Monomethyl auristatin E (MMAE)

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>  <Target> (2,097)
Microtubule Associated

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Free Base

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MMAE.cdx

$$$$
Dp44mT.cdx
csChFnd80/08181710342D

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Dp44mT.cdx

$$$$
Vidofludimus .cdx
csChFnd80/08181710342D

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2099

>  <Formula> (2,099)
C20H18FNO4

>  <MolWeight> (2,099)
355.3596232

>  <Item Name> (2,099)
Vidofludimus

>  <Catalog Number> (2,099)
S7262

>  <Synonyms> (2,099)
SC12267, 4SC-101

>  <Target> (2,099)
Dehydrogenase

>  <Form> (2,099)
Free Base

>  <URL> (2,099)
http://www.selleckchem.com/products/vidofludimus.html

>  <CAS Number> (2,099)
717824-30-1

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>  <Name> (2,099)
Vidofludimus .cdx

$$$$
PF-03084014.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,100)
2100

>  <Formula> (2,100)
C27H41F2N5O

>  <MolWeight> (2,100)
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PF-03084014 (PF-3084014)

>  <Catalog Number> (2,100)
S8018

>  <Synonyms> (2,100)
N/A

>  <Target> (2,100)
Gamma-secretase

>  <Form> (2,100)
Free Base

>  <URL> (2,100)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

>  <CAS Number> (2,100)
1290543-63-3

>  <ALogP> (2,100)
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3

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>  <Name> (2,100)
PF-03084014.cdx

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,101)
2101

>  <Formula> (2,101)
C25H29N3O3

>  <MolWeight> (2,101)
419.51606

>  <Item Name> (2,101)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Catalog Number> (2,101)
S7912

>  <Synonyms> (2,101)
N/A

>  <Target> (2,101)
PD-1/PD-L1

>  <Form> (2,101)
Free Base

>  <URL> (2,101)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

>  <CAS Number> (2,101)
1675203-84-5

>  <ALogP> (2,101)
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2

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10

>  <Name> (2,101)
PD-L1 inhibitor 2.cdx

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/08181710342D

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2102

>  <Formula> (2,102)
C24H16F3NO4

>  <MolWeight> (2,102)
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>  <Item Name> (2,102)
Tiplaxtinin (PAI-039)

>  <Catalog Number> (2,102)
S7922

>  <Synonyms> (2,102)
N/A

>  <Target> (2,102)
Others

>  <Form> (2,102)
Free Base

>  <URL> (2,102)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

>  <CAS Number> (2,102)
393105-53-8

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0

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>  <Name> (2,102)
Tiplaxtinin(PAI-039).cdx

$$$$
GSK2801.cdx
csChFnd80/08181710342D

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HDAC

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FGFR

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>  <Target> (2,146)
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$$$$
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csChFnd80/08181710342D

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SCH 530348, MK-5348

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Protease-activated Receptor

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Free Base

>  <URL> (2,147)
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$$$$
SKF38393.cdx
csChFnd80/08181710342D

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2148

>  <Formula> (2,148)
C16H18ClNO2

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>  <Item Name> (2,148)
SKF38393 HCl

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>  <Synonyms> (2,148)
N/A

>  <Target> (2,148)
Dopamine Receptor

>  <Form> (2,148)
Hydrochloride

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62717-42-4

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SKF38393.cdx

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ORY-1001.cdx
csChFnd80/08181710342D

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ORY-1001 (RG-6016) 2HCl

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    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,154)
2154

>  <Formula> (2,154)
C23H14Na2O11

>  <MolWeight> (2,154)
512.3302

>  <Item Name> (2,154)
Disodium Cromoglycate

>  <Catalog Number> (2,154)
S1911

>  <Synonyms> (2,154)
Gynazole

>  <Target> (2,154)
Calcium Channel

>  <Form> (2,154)
Disodium Salt

>  <URL> (2,154)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

>  <CAS Number> (2,154)
15826-37-6

>  <ALogP> (2,154)
-1.178

>  <HBA_Count> (2,154)
6

>  <HBD_Count> (2,154)
1

>  <Num_RotatableBonds> (2,154)
8

>  <Name> (2,154)
Disodium Cromoglycate.cdx

$$$$
Tranexamic acid.cdx
csChFnd80/08181710342D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  3  7  1  1  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> (2,155)
2155

>  <Formula> (2,155)
C8H15NO2

>  <MolWeight> (2,155)
157.2102

>  <Item Name> (2,155)
Tranexamic acid (Transamin)

>  <Catalog Number> (2,155)
S1875

>  <Synonyms> (2,155)
Cyklokapron

>  <Form> (2,155)
Free Base

>  <URL> (2,155)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

>  <CAS Number> (2,155)
1197-18-8

>  <ALogP> (2,155)
-1.753

>  <HBA_Count> (2,155)
1

>  <HBD_Count> (2,155)
1

>  <Num_RotatableBonds> (2,155)
2

>  <Name> (2,155)
Tranexamic acid.cdx

$$$$
Flubendazole.cdx
csChFnd80/08181710342D

 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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M  END
>  <Mol_ID> (2,156)
2156

>  <Formula> (2,156)
C16H12FN3O3

>  <MolWeight> (2,156)
313.2831832

>  <Item Name> (2,156)
Flubendazole (Flutelmium)

>  <Catalog Number> (2,156)
S1837

>  <Synonyms> (2,156)
N/A

>  <Target> (2,156)
Others

>  <Form> (2,156)
Free Base

>  <URL> (2,156)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

>  <CAS Number> (2,156)
31430-15-6

>  <ALogP> (2,156)
3.26

>  <HBA_Count> (2,156)
4

>  <HBD_Count> (2,156)
2

>  <Num_RotatableBonds> (2,156)
4

>  <Name> (2,156)
Flubendazole.cdx

$$$$
NADIDE.cdx
csChFnd80/08181710342D

 44 48  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  6  0  0  0
M  END
>  <Mol_ID> (2,157)
2157

>  <Formula> (2,157)
C21H27N7O14P2

>  <MolWeight> (2,157)
663.425102

>  <Item Name> (2,157)
NAD+

>  <Catalog Number> (2,157)
S2518

>  <Synonyms> (2,157)
N/A

>  <Target> (2,157)
Others

>  <Form> (2,157)
Free Base

>  <URL> (2,157)
http://www.selleckchem.com/products/nad.html

>  <CAS Number> (2,157)
53-84-9

>  <ALogP> (2,157)
-4.524

>  <HBA_Count> (2,157)
9

>  <HBD_Count> (2,157)
6

>  <Num_RotatableBonds> (2,157)
11

>  <Name> (2,157)
NADIDE.cdx

$$$$
Streptomycin sulfate.cdx
csChFnd80/08181710342D

 99100  0  0  0  0  0  0  0  0999 V2000
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$$$$
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phosphatase

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$$$$
Anacetrapib.cdx
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Leucovorin Calcium Pentahydrate

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Calcium, Calcium Folinatc, Citrovorum Factor

>  <Target> (2,167)
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Calcium salt & 5hydrate

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$$$$
Ibandronate sodium.cdx
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Ibandronate sodium

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>  <Synonyms> (2,168)
N/A

>  <Target> (2,168)
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Sodium

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138926-19-9

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Ibandronate sodium.cdx

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/08181710342D

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N/A

>  <Target> (2,169)
NOS

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HCl

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1119-34-2

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L-Arginine hydrochloride.cdx

$$$$
Thiamine hydrochloride.cdx
csChFnd80/08181710342D

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>  <Formula> (2,170)
C12H18Cl2N4OS

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Thiamine HCl (Vitamin B1)

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N/A

>  <Target> (2,170)
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>  <Form> (2,170)
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$$$$
Tideglusib.cdx
csChFnd80/08181710342D

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>  <Synonyms> (2,171)
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>  <Target> (2,171)
GSK-3

>  <Form> (2,171)
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Tideglusib.cdx

$$$$
Sitaxentan sodium.cdx
csChFnd80/08181710342D

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M  END
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C18H14ClN2NaO6S2

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Sitaxentan sodium (TBC-11251)

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S3034

>  <Synonyms> (2,172)
N/A

>  <Target> (2,172)
ETA Receptor

>  <Form> (2,172)
Sodium salt

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http://www.selleckchem.com/products/sitaxentan-sodium-tbc-11251.html

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210421-74-2

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Sitaxentan sodium.cdx

$$$$
SAR131675.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,173)
2173

>  <Formula> (2,173)
C18H22N4O4

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SAR131675

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S2842

>  <Synonyms> (2,173)
N/A

>  <Target> (2,173)
VEGFR

>  <Form> (2,173)
Free Base

>  <URL> (2,173)
http://www.selleckchem.com/products/sar131675.html

>  <CAS Number> (2,173)
N/A

>  <ALogP> (2,173)
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SAR131675.cdx

$$$$
Palonosetron HCl.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,174)
2174

>  <Formula> (2,174)
C19H25ClN2O

>  <MolWeight> (2,174)
332.8676

>  <Item Name> (2,174)
Palonosetron HCl

>  <Catalog Number> (2,174)
S3050

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
5-HT Receptor

>  <Form> (2,174)
HCL

>  <URL> (2,174)
http://www.selleckchem.com/products/palonosetron-hcl.html

>  <CAS Number> (2,174)
135729-62-3

>  <ALogP> (2,174)
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>  <Name> (2,174)
Palonosetron HCl.cdx

$$$$
(R)-baclofen.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,175)
2175

>  <Formula> (2,175)
C10H12ClNO2

>  <MolWeight> (2,175)
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>  <Item Name> (2,175)
(R)-baclofen

>  <Catalog Number> (2,175)
S3072

>  <Synonyms> (2,175)
N/A

>  <Target> (2,175)
GABA Receptor

>  <Form> (2,175)
Free Base

>  <URL> (2,175)
http://www.selleckchem.com/products/r-baclofen.html

>  <CAS Number> (2,175)
69308-37-8

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(R)-baclofen.cdx

$$$$
untitled.cdx
csChFnd80/08181710342D

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  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,176)
2176

>  <Formula> (2,176)
C21H46NO4P

>  <MolWeight> (2,176)
407.568001

>  <Item Name> (2,176)
Miltefosine (Hexadecylphosphocholine)

>  <Catalog Number> (2,176)
S3056

>  <Synonyms> (2,176)
N/A

>  <Target> (2,176)
Akt

>  <Form> (2,176)
Free Base

>  <URL> (2,176)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

>  <CAS Number> (2,176)
58066-85-6

>  <ALogP> (2,176)
3.722

>  <HBA_Count> (2,176)
2

>  <HBD_Count> (2,176)
0

>  <Num_RotatableBonds> (2,176)
20

>  <Name> (2,176)
untitled.cdx

$$$$
Schisandrin B.cdx
csChFnd80/08181710342D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (2,177)
2177

>  <Formula> (2,177)
C23H28O6

>  <MolWeight> (2,177)
400.46482

>  <Item Name> (2,177)
Schisandrin B

>  <Catalog Number> (2,177)
S3600

>  <Synonyms> (2,177)
N/A

>  <Target> (2,177)
Others

>  <Form> (2,177)
Free Base

>  <URL> (2,177)
http://www.selleckchem.com/products/schisandrin-b.html

>  <CAS Number> (2,177)
61281-37-6

>  <ALogP> (2,177)
5.067

>  <HBA_Count> (2,177)
6

>  <HBD_Count> (2,177)
0

>  <Num_RotatableBonds> (2,177)
4

>  <Name> (2,177)
Schisandrin B.cdx

$$$$
L-NAME HCl.cdx
csChFnd80/08181710342D

 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
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 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> (2,178)
2178

>  <Formula> (2,178)
C7H16ClN5O4

>  <MolWeight> (2,178)
269.68604

>  <Item Name> (2,178)
L-NAME HCl

>  <Catalog Number> (2,178)
S2877

>  <Synonyms> (2,178)
N/A

>  <Target> (2,178)
NOS

>  <Form> (2,178)
Hydrochloride

>  <URL> (2,178)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (2,178)
51298-62-5

>  <ALogP> (2,178)
1.463

>  <HBA_Count> (2,178)
2

>  <HBD_Count> (2,178)
3

>  <Num_RotatableBonds> (2,178)
9

>  <Name> (2,178)
L-NAME HCl.cdx

$$$$
Hygromycin B.cdx
csChFnd80/08181710342D

 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
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    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
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    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (2,179)
2179

>  <Formula> (2,179)
C20H37N3O13

>  <MolWeight> (2,179)
527.52008

>  <Item Name> (2,179)
Hygromycin B

>  <Catalog Number> (2,179)
S2908

>  <Synonyms> (2,179)
N/A

>  <Target> (2,179)
Antifection

>  <Form> (2,179)
Free Base

>  <URL> (2,179)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (2,179)
31282-04-9

>  <ALogP> (2,179)
-5.97

>  <HBA_Count> (2,179)
5

>  <HBD_Count> (2,179)
11

>  <Num_RotatableBonds> (2,179)
6

>  <Name> (2,179)
Hygromycin B.cdx

$$$$
Amikacin sulfate.cdx
csChFnd80/08181710342D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.7009    9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3870   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    9.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676    8.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   11.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   10.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3094   11.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0288   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5330   14.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1870   15.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3467    7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,180)
2180

>  <Formula> (2,180)
C22H47N5O21S2

>  <MolWeight> (2,180)
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>  <Item Name> (2,180)
Amikacin disulfate

>  <Catalog Number> (2,180)
S3065

>  <Synonyms> (2,180)
N/A

>  <Target> (2,180)
Antifection

>  <Form> (2,180)
Sulfate

>  <URL> (2,180)
http://www.selleckchem.com/products/amikacin-sulfate.html

>  <CAS Number> (2,180)
39831-55-5

>  <ALogP> (2,180)
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Amikacin sulfate.cdx

$$$$
G-418 sulphate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,181)
2181

>  <Formula> (2,181)
C20H44N4O18S2

>  <MolWeight> (2,181)
692.70936

>  <Item Name> (2,181)
Geneticin (G418 Sulfate)

>  <Catalog Number> (2,181)
S3028

>  <Synonyms> (2,181)
N/A

>  <Target> (2,181)
Antifection

>  <Form> (2,181)
Disulfate

>  <URL> (2,181)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

>  <CAS Number> (2,181)
108321-42-2

>  <ALogP> (2,181)
-6.833

>  <HBA_Count> (2,181)
4

>  <HBD_Count> (2,181)
9

>  <Num_RotatableBonds> (2,181)
6

>  <Name> (2,181)
G-418 sulphate.cdx

$$$$
Prazosin hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,182)
2182

>  <Formula> (2,182)
C19H22ClN5O4

>  <MolWeight> (2,182)
419.86208

>  <Item Name> (2,182)
Prazosin HCl

>  <Catalog Number> (2,182)
S1424

>  <Synonyms> (2,182)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (2,182)
Others

>  <Form> (2,182)
Hydrochloride

>  <URL> (2,182)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

>  <CAS Number> (2,182)
19237-84-4

>  <ALogP> (2,182)
2.489

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>  <Name> (2,182)
Prazosin hydrochloride.cdx

$$$$
Calcifediol.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,183)
2183

>  <Formula> (2,183)
C27H44O2

>  <MolWeight> (2,183)
400.63706

>  <Item Name> (2,183)
Calcifediol

>  <Catalog Number> (2,183)
S1469

>  <Synonyms> (2,183)
Calcidiol, Didrogyl, Hidroferol

>  <Target> (2,183)
Vitamin

>  <Form> (2,183)
Free Base

>  <URL> (2,183)
http://www.selleckchem.com/products/Calcifediol.html

>  <CAS Number> (2,183)
19356-17-3

>  <ALogP> (2,183)
6.404

>  <HBA_Count> (2,183)
0

>  <HBD_Count> (2,183)
1

>  <Num_RotatableBonds> (2,183)
6

>  <Name> (2,183)
Calcifediol.cdx

$$$$
DEPEN (penicillamine).cdx
csChFnd80/08181710342D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9191    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (2,184)
2184

>  <Formula> (2,184)
C5H11NO2S

>  <MolWeight> (2,184)
149.21134

>  <Item Name> (2,184)
Penicillamine (Cuprimine)

>  <Catalog Number> (2,184)
S1853

>  <Synonyms> (2,184)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (2,184)
Others

>  <Form> (2,184)
Free Base

>  <URL> (2,184)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

>  <CAS Number> (2,184)
52-67-5

>  <ALogP> (2,184)
-2.496

>  <HBA_Count> (2,184)
1

>  <HBD_Count> (2,184)
1

>  <Num_RotatableBonds> (2,184)
2

>  <Name> (2,184)
DEPEN (penicillamine).cdx

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/08181710342D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  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  2  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
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 11 20  1  1  0  0  0
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 20 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
M  END
>  <Mol_ID> (2,185)
2185

>  <Formula> (2,185)
C21H31N3O5

>  <MolWeight> (2,185)
405.48794

>  <Item Name> (2,185)
Lisinopril (Zestril)

>  <Catalog Number> (2,185)
S2076

>  <Synonyms> (2,185)
Prinivil

>  <Target> (2,185)
RAAS

>  <Form> (2,185)
Free Base

>  <URL> (2,185)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (2,185)
83915-83-7

>  <ALogP> (2,185)
-3.673

>  <HBA_Count> (2,185)
3

>  <HBD_Count> (2,185)
2

>  <Num_RotatableBonds> (2,185)
12

>  <Name> (2,185)
LIQUID PRED (Lisinopril).cdx

$$$$
Cilazapril monohydrate.cdx
csChFnd80/08181710342D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8635    7.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4823    7.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 10  1  6  0  0  0
 14 15  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,186)
2186

>  <Formula> (2,186)
C22H33N3O6

>  <MolWeight> (2,186)
435.51392

>  <Item Name> (2,186)
Cilazapril monohydrate (Inhibace)

>  <Catalog Number> (2,186)
S2081

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
RAAS

>  <Form> (2,186)
Monohydrate

>  <URL> (2,186)
http://www.selleckchem.com/products/cilazapril-monohydrate-inhibace.html

>  <CAS Number> (2,186)
92077-78-6

>  <ALogP> (2,186)
-0.922

>  <HBA_Count> (2,186)
4

>  <HBD_Count> (2,186)
1

>  <Num_RotatableBonds> (2,186)
9

>  <Name> (2,186)
Cilazapril monohydrate.cdx

$$$$
Fosinopril sodium.cdx
csChFnd80/08181710342D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.9951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   14.6894    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    9.6034   18.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,187)
2187

>  <Formula> (2,187)
C30H45NNaO7P

>  <MolWeight> (2,187)
585.644331

>  <Item Name> (2,187)
Fosinopril sodium (Monopril)

>  <Catalog Number> (2,187)
S2095

>  <Synonyms> (2,187)
N/A

>  <Target> (2,187)
RAAS

>  <Form> (2,187)
Sodium Salt 

>  <URL> (2,187)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (2,187)
88889-14-9

>  <ALogP> (2,187)
4.129

>  <HBA_Count> (2,187)
5

>  <HBD_Count> (2,187)
0

>  <Num_RotatableBonds> (2,187)
15

>  <Name> (2,187)
Fosinopril sodium.cdx

$$$$
Dichlorphenamide.cdx
csChFnd80/08181710342D

 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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    2.0951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,188)
2188

>  <Formula> (2,188)
C6H6Cl2N2O4S2

>  <MolWeight> (2,188)
305.15884

>  <Item Name> (2,188)
Dichlorphenamide (Diclofenamide)

>  <Catalog Number> (2,188)
S2177

>  <Synonyms> (2,188)
Diclofenamide

>  <Target> (2,188)
Others

>  <Form> (2,188)
Free Base

>  <URL> (2,188)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

>  <CAS Number> (2,188)
120-97-8

>  <ALogP> (2,188)
0.569

>  <HBA_Count> (2,188)
4

>  <HBD_Count> (2,188)
2

>  <Num_RotatableBonds> (2,188)
2

>  <Name> (2,188)
Dichlorphenamide.cdx

$$$$
Tobramycin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,189)
2189

>  <Formula> (2,189)
C18H37N5O9

>  <MolWeight> (2,189)
467.51448

>  <Item Name> (2,189)
Tobramycin

>  <Catalog Number> (2,189)
S2514

>  <Synonyms> (2,189)
N/A

>  <Target> (2,189)
Antifection

>  <Form> (2,189)
Free Base

>  <URL> (2,189)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (2,189)
32986-56-4

>  <ALogP> (2,189)
-6.86

>  <HBA_Count> (2,189)
4

>  <HBD_Count> (2,189)
10

>  <Num_RotatableBonds> (2,189)
6

>  <Name> (2,189)
Tobramycin.cdx

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/08181710342D

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S1135

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LY-231514

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DHFR, DNA/RNA Synthesis

>  <Form> (2,195)
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150399-23-8

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csChFnd80/08181710342D

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Gemcitabine HCl (Gemzar)

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S1149

>  <Synonyms> (2,196)
Gemzar

>  <Target> (2,196)
DNA/RNA Synthesis

>  <Form> (2,196)
Hydrochloride

>  <URL> (2,196)
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Gemcitabine hydrochloride.cdx

$$$$
Carboplatin.cdx
csChFnd80/08181710342D

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Paraplatin

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DNA/RNA Synthesis

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Free Base

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Carboplatin.cdx

$$$$
S1037.cdx
csChFnd80/08181710342D

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2198

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>  <MolWeight> (2,198)
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>  <Item Name> (2,198)
Perifosine (KRX-0401)

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NSC639966

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Akt

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157716-52-4

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S1037.cdx

$$$$
D-glutamine.cdx
csChFnd80/08181710342D

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D-glutamine.cdx

$$$$
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M  END
>  <Mol_ID> (2,200)
2200

>  <Formula> (2,200)
C20H24FN3O6S

>  <MolWeight> (2,200)
453.4844632

>  <Item Name> (2,200)
Danofloxacin Mesylate

>  <Catalog Number> (2,200)
S3058

>  <Synonyms> (2,200)
N/A

>  <Target> (2,200)
Antifection

>  <Form> (2,200)
Mesylate

>  <URL> (2,200)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

>  <CAS Number> (2,200)
119478-55-6

>  <ALogP> (2,200)
-1.539

>  <HBA_Count> (2,200)
2

>  <HBD_Count> (2,200)
0

>  <Num_RotatableBonds> (2,200)
3

>  <Name> (2,200)
Danofloxacin mesylate.cdx

$$$$
Pamidronate Disodium.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,201)
2201

>  <Formula> (2,201)
C3H9NNa2O7P2

>  <MolWeight> (2,201)
279.033122

>  <Item Name> (2,201)
Pamidronate Disodium

>  <Catalog Number> (2,201)
S1311

>  <Synonyms> (2,201)
Aredia

>  <Target> (2,201)
Others

>  <Form> (2,201)
Disodium salt

>  <URL> (2,201)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

>  <CAS Number> (2,201)
57248-88-1

>  <ALogP> (2,201)
-5.016

>  <HBA_Count> (2,201)
0

>  <HBD_Count> (2,201)
1

>  <Num_RotatableBonds> (2,201)
4

>  <Name> (2,201)
Pamidronate Disodium.cdx

$$$$
Gabapentin hcl.cdx
csChFnd80/08181710342D

 13 12  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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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,202)
2202

>  <Formula> (2,202)
C9H18ClNO2

>  <MolWeight> (2,202)
207.69772

>  <Item Name> (2,202)
Gabapentin Hydrochloride

>  <Catalog Number> (2,202)
S1338

>  <Synonyms> (2,202)
Gabarone, Neurontin

>  <Target> (2,202)
GABA Receptor

>  <Form> (2,202)
Hydrochloride

>  <URL> (2,202)
http://www.selleckchem.com/products/Gabapentin.html

>  <CAS Number> (2,202)
60142-95-2

>  <ALogP> (2,202)
-1.104

>  <HBA_Count> (2,202)
1

>  <HBD_Count> (2,202)
1

>  <Num_RotatableBonds> (2,202)
3

>  <Name> (2,202)
Gabapentin hcl.cdx

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/08181710342D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
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 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> (2,203)
2203

>  <Formula> (2,203)
C17H22BrNO3

>  <MolWeight> (2,203)
368.26548

>  <Item Name> (2,203)
Galanthamine hydrobromide

>  <Catalog Number> (2,203)
S1339

>  <Synonyms> (2,203)
Reminyl

>  <Target> (2,203)
AChR
mAChRs

>  <Form> (2,203)
Hydrobromide

>  <URL> (2,203)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (2,203)
1953-04-4

>  <ALogP> (2,203)
1.933

>  <HBA_Count> (2,203)
2

>  <HBD_Count> (2,203)
1

>  <Num_RotatableBonds> (2,203)
1

>  <Name> (2,203)
Galanthamine hydrobromide.cdx

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/08181710342D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,204)
2204

>  <Formula> (2,204)
C18H25ClN4O

>  <MolWeight> (2,204)
348.8703

>  <Item Name> (2,204)
Granisetron HCl

>  <Catalog Number> (2,204)
S1345

>  <Synonyms> (2,204)
Kytril

>  <Target> (2,204)
5-HT Receptor

>  <Form> (2,204)
Hydrochloride

>  <URL> (2,204)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

>  <CAS Number> (2,204)
107007-99-8

>  <ALogP> (2,204)
2.783

>  <HBA_Count> (2,204)
2

>  <HBD_Count> (2,204)
1

>  <Num_RotatableBonds> (2,204)
2

>  <Name> (2,204)
Granisetron Hydrochloride.cdx

$$$$
Dorzolamide HCL.cdx
csChFnd80/08181710342D

 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
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M  END
>  <Mol_ID> (2,205)
2205

>  <Formula> (2,205)
C10H17ClN2O4S3

>  <MolWeight> (2,205)
360.90098

>  <Item Name> (2,205)
Dorzolamide HCL

>  <Catalog Number> (2,205)
S1375

>  <Synonyms> (2,205)
Trusopt, Cosopt

>  <Target> (2,205)
Carbonic Anhydrase

>  <Form> (2,205)
Hydrochloride

>  <URL> (2,205)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (2,205)
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Dorzolamide HCL.cdx

$$$$
Mizoribine.cdx
csChFnd80/08181710342D

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2206

>  <Formula> (2,206)
C9H13N3O6

>  <MolWeight> (2,206)
259.21602

>  <Item Name> (2,206)
Mizoribine (Bredinin)

>  <Catalog Number> (2,206)
S1384

>  <Synonyms> (2,206)
HE 69

>  <Target> (2,206)
DNA/RNA Synthesis

>  <Form> (2,206)
Free Base

>  <URL> (2,206)
http://www.selleckchem.com/products/Mizoribine.html

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50924-49-7

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Mizoribine.cdx

$$$$
Varenicline tartrate.cdx
csChFnd80/08181710342D

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2207

>  <Formula> (2,207)
C17H19N3O6

>  <MolWeight> (2,207)
361.34926

>  <Item Name> (2,207)
Varenicline tartrate

>  <Catalog Number> (2,207)
S1440

>  <Synonyms> (2,207)
Chantix, Champix

>  <Target> (2,207)
AChR

>  <Form> (2,207)
Tartrate

>  <URL> (2,207)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (2,207)
375815-87-5

>  <ALogP> (2,207)
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3

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Varenicline tartrate.cdx

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,208)
2208

>  <Formula> (2,208)
C23H43N3O5

>  <MolWeight> (2,208)
441.60462

>  <Item Name> (2,208)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (2,208)
S1506

>  <Synonyms> (2,208)
Perindopril, Coversyl

>  <Target> (2,208)
RAAS

>  <Form> (2,208)
t-Butylamine

>  <URL> (2,208)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (2,208)
107133-36-8

>  <ALogP> (2,208)
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>  <Num_RotatableBonds> (2,208)
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>  <Name> (2,208)
ACEON (perindopril erbumine).cdx

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/08181710342D

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2209

>  <Formula> (2,209)
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>  <MolWeight> (2,209)
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>  <Item Name> (2,209)
Ibuprofen Lysine (NeoProfen)

>  <Catalog Number> (2,209)
S1518

>  <Synonyms> (2,209)
NeoProfen

>  <Target> (2,209)
COX

>  <Form> (2,209)
Lysine

>  <URL> (2,209)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

>  <CAS Number> (2,209)
57469-77-9

>  <ALogP> (2,209)
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>  <Name> (2,209)
NEOPROFEN (ibuprofen lysine).cdx

$$$$
P529.cdx
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M  END
>  <Mol_ID> (2,210)
2210

>  <Formula> (2,210)
C24H22O6

>  <MolWeight> (2,210)
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>  <Item Name> (2,210)
Palomid 529

>  <Catalog Number> (2,210)
S2238

>  <Synonyms> (2,210)
P529

>  <Target> (2,210)
mTOR

>  <Form> (2,210)
Free Base

>  <URL> (2,210)
http://www.selleckchem.com/products/Palomid-529-P529.html

>  <CAS Number> (2,210)
914913-88-5

>  <ALogP> (2,210)
4.257

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5

>  <HBD_Count> (2,210)
1

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>  <Name> (2,210)
P529.cdx

$$$$

csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,211)
2211

>  <Formula> (2,211)
C28H38N12O6S

>  <MolWeight> (2,211)
670.74312

>  <Item Name> (2,211)
Abacavir sulfate

>  <Catalog Number> (2,211)
S3165

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
Reverse Transcriptase

>  <Form> (2,211)
Sulfate

>  <URL> (2,211)
http://www.selleckchem.com/products/abacavir-sulfate.html

>  <CAS Number> (2,211)
188062-50-2

>  <ALogP> (2,211)
0.932

>  <HBA_Count> (2,211)
6

>  <HBD_Count> (2,211)
6

>  <Num_RotatableBonds> (2,211)
8

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,212)
2212

>  <Formula> (2,212)
C19H20N3NaO6S

>  <MolWeight> (2,212)
441.43337

>  <Item Name> (2,212)
Oxacillin sodium monohydrate

>  <Catalog Number> (2,212)
S2563

>  <Synonyms> (2,212)
N/A

>  <Target> (2,212)
Antifection

>  <Form> (2,212)
Sodium Salt & hydrate

>  <URL> (2,212)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

>  <CAS Number> (2,212)
7240-38-2

>  <ALogP> (2,212)
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>  <Name> (2,212)
Oxacillin sodium monohydrate.cdx

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/08181710342D

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2213

>  <Formula> (2,213)
C9H13N3O5

>  <MolWeight> (2,213)
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>  <Item Name> (2,213)
Cytarabine

>  <Catalog Number> (2,213)
S1648

>  <Synonyms> (2,213)
N/A

>  <Target> (2,213)
Others

>  <Form> (2,213)
Free Base

>  <URL> (2,213)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

>  <CAS Number> (2,213)
147-94-4

>  <ALogP> (2,213)
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>  <Name> (2,213)
DEPOCYT (cytarabine).cdx

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/08181710342D

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(-)-Tetramisole

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Ergamisol

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Immunology & Inflammation related

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Hydrochloride

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16595-80-5

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Metformin hydrochloride.cdx
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C4H12ClN5

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Metformin hydrochloride (Glucophage)

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Glucophage, Riomet, Diabex

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Hydrochloride

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1115-70-4

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csChFnd80/08181710342D

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2216

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C22H26N4O3

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PF 3716556

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S2222

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N/A

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ATPase, Proton Pump

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Free Base

>  <URL> (2,216)
http://www.selleckchem.com/products/PF-3716556.html

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928774-43-0

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PF 3716556.cdx

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/08181710342D

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C3H6N2O2

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D-Cycloserine

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S1998

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Seromycin

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Antifection

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Free Base

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68-41-7

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$$$$
Sodium butyrate.cdx
csChFnd80/08181710342D

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C4H7NaO2

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Sodium butyrate

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Butyric acid sodium salt

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HDAC

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Sodium Salt

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156-54-7

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Sodium orthovanadate.cdx
csChFnd80/08181710342D

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Na3O4V

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Sodium orthovanadate

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ATPase

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Sodium Salt

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Taurine.cdx
csChFnd80/08181710342D

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2220

>  <Formula> (2,220)
C2H7NO3S

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Taurine

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S2008

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2-Aminoethanesulfonic acid

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Others

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Free Base

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107-35-7

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Taurine.cdx

$$$$
Tanshinone I.cdx
csChFnd80/08181710342D

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C18H12O3

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Tanshinone I

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S2364

>  <Synonyms> (2,221)
N/A

>  <Target> (2,221)
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>  <Form> (2,221)
Free Base

>  <URL> (2,221)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (2,221)
568-73-0

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Tanshinone I.cdx

$$$$
Lappaconite Hydrobromide.cdx
csChFnd80/08181710342D

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2222

>  <Formula> (2,222)
C32H45BrN2O8

>  <MolWeight> (2,222)
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>  <Item Name> (2,222)
Lappaconite Hydrobromide

>  <Catalog Number> (2,222)
S2387

>  <Synonyms> (2,222)
N/A

>  <Target> (2,222)
Others

>  <Form> (2,222)
Hydrobromide

>  <URL> (2,222)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

>  <CAS Number> (2,222)
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Lappaconite Hydrobromide.cdx

$$$$
Fudosteine.cdx
csChFnd80/08181710342D

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M  END
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2223

>  <Formula> (2,223)
C6H13NO3S

>  <MolWeight> (2,223)
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>  <Item Name> (2,223)
Fudosteine

>  <Catalog Number> (2,223)
S2129

>  <Synonyms> (2,223)
N/A

>  <Target> (2,223)
Others

>  <Form> (2,223)
Free Base

>  <URL> (2,223)
http://www.selleckchem.com/products/Fudosteine.html

>  <CAS Number> (2,223)
13189-98-5

>  <ALogP> (2,223)
-3.373

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Fudosteine.cdx

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/08181710342D

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2224

>  <Formula> (2,224)
C9H17NO2

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Gabapentin (Neurontin)

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Fanatrex, Gabarone, Neurontin

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GABA Receptor

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Free Base

>  <URL> (2,224)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

>  <CAS Number> (2,224)
60142-96-3

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1

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NEURONTIN (gabapentin).cdx

$$$$
Creatinine.cdx
csChFnd80/08181710342D

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>  <Formula> (2,225)
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N/A

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Free Base

>  <URL> (2,225)
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60-27-5

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Creatinine.cdx

$$$$
Neratinib.cdx
csChFnd80/08181710342D

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Neratinib (HKI-272)

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>  <Target> (2,226)
HER2, EGFR

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Free Base

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698387-09-6

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Neratinib.cdx

$$$$
Daphnetin.cdx
csChFnd80/08181710342D

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C9H6O4

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Daphnetin

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N/A

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DNA/RNA Synthesis

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Free Base

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486-35-1

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Daphnetin.cdx

$$$$
SB743921.cdx
csChFnd80/08181710342D

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C31H34Cl2N2O3

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SB 743921HCl

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S2182

>  <Synonyms> (2,228)
N/A

>  <Target> (2,228)
Kinesin

>  <Form> (2,228)
Hydrochloride

>  <URL> (2,228)
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940929-33-9

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SB743921.cdx

$$$$
dihydroartemisinin.cdx
csChFnd80/08181710342D

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C15H24O5

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Dihydroartemisinin (DHA)

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N/A

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Others

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Free Base

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dihydroartemisinin.cdx

$$$$
Glycyrrhizic acid.cdx
csChFnd80/08181710342D

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>  <Target> (2,230)
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>  <Formula> (2,231)
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>  <MolWeight> (2,231)
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>  <Item Name> (2,231)
Limonin

>  <Catalog Number> (2,231)
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>  <Synonyms> (2,231)
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>  <Target> (2,231)
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>  <Form> (2,231)
Free Base

>  <URL> (2,231)
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Limonin.cdx

$$$$
Oridonin.cdx
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>  <Item Name> (2,232)
Oridonin (Isodonol)

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Isodonol

>  <Target> (2,232)
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>  <Form> (2,232)
Free Base

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http://www.selleckchem.com/products/Oridonin(Isodonol).html

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Oridonin.cdx

$$$$
Dihydromyricetin.cdx
csChFnd80/08181710342D

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Free Base

>  <URL> (2,233)
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Dihydromyricetin.cdx

$$$$
Sophocarpine.cdx
csChFnd80/08181710342D

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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   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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 14  9  1  0  0  0  0
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  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (2,234)
2234

>  <Formula> (2,234)
C15H22N2O

>  <MolWeight> (2,234)
246.34798

>  <Item Name> (2,234)
Sophocarpine

>  <Catalog Number> (2,234)
S2405

>  <Synonyms> (2,234)
N/A

>  <Target> (2,234)
Others

>  <Form> (2,234)
Free Base

>  <URL> (2,234)
http://www.selleckchem.com/products/Sophocarpine.html

>  <CAS Number> (2,234)
6483-15-4

>  <ALogP> (2,234)
1.394

>  <HBA_Count> (2,234)
1

>  <HBD_Count> (2,234)
0

>  <Num_RotatableBonds> (2,234)
0

>  <Name> (2,234)
Sophocarpine.cdx

$$$$
Donepezil HCl.cdx
csChFnd80/08181710342D

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    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    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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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,235)
2235

>  <Formula> (2,235)
C24H30ClNO3

>  <MolWeight> (2,235)
415.9529

>  <Item Name> (2,235)
Donepezil HCl (Aricept)

>  <Catalog Number> (2,235)
S2462

>  <Synonyms> (2,235)
N/A

>  <Target> (2,235)
AChR

>  <Form> (2,235)
Hydrochloride

>  <URL> (2,235)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

>  <CAS Number> (2,235)
120011-70-3

>  <ALogP> (2,235)
4.951

>  <HBA_Count> (2,235)
3

>  <HBD_Count> (2,235)
0

>  <Num_RotatableBonds> (2,235)
6

>  <Name> (2,235)
Donepezil HCl.cdx

$$$$
Neostigmine bromide.cdx
csChFnd80/08181710342D

 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
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   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    1.4000    0.0000 N   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,236)
2236

>  <Formula> (2,236)
C12H19BrN2O2

>  <MolWeight> (2,236)
303.19546

>  <Item Name> (2,236)
Neostigmine bromide (Prostigmin)

>  <Catalog Number> (2,236)
S2490

>  <Synonyms> (2,236)
Prostigmin, Vagostigmin

>  <Target> (2,236)
AChR

>  <Form> (2,236)
Bromide

>  <URL> (2,236)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

>  <CAS Number> (2,236)
114-80-7

>  <ALogP> (2,236)
-1.907

>  <HBA_Count> (2,236)
2

>  <HBD_Count> (2,236)
0

>  <Num_RotatableBonds> (2,236)
3

>  <Name> (2,236)
Neostigmine bromide.cdx

$$$$
Salbutamol sulfate.cdx
csChFnd80/08181710342D

 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
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,237)
2237

>  <Formula> (2,237)
C13H23NO7S

>  <MolWeight> (2,237)
337.38922

>  <Item Name> (2,237)
Salbutamol sulfate (Albuterol)

>  <Catalog Number> (2,237)
S2507

>  <Synonyms> (2,237)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (2,237)
Adrenergic Receptor

>  <Form> (2,237)
Sulfate

>  <URL> (2,237)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

>  <CAS Number> (2,237)
51022-70-9

>  <ALogP> (2,237)
0.334

>  <HBA_Count> (2,237)
0

>  <HBD_Count> (2,237)
4

>  <Num_RotatableBonds> (2,237)
5

>  <Name> (2,237)
Salbutamol sulfate.cdx

$$$$
Sulfadoxine.cdx
csChFnd80/08181710342D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    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
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  8 11  2  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,238)
2238

>  <Formula> (2,238)
C12H14N4O4S

>  <MolWeight> (2,238)
310.32896

>  <Item Name> (2,238)
Sulfadoxine (Sulphadoxine)

>  <Catalog Number> (2,238)
S2511

>  <Synonyms> (2,238)
Sulphadoxine

>  <Target> (2,238)
Antifection

>  <Form> (2,238)
Free Base

>  <URL> (2,238)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

>  <CAS Number> (2,238)
2447-57-6

>  <ALogP> (2,238)
0.837

>  <HBA_Count> (2,238)
6

>  <HBD_Count> (2,238)
2

>  <Num_RotatableBonds> (2,238)
5

>  <Name> (2,238)
Sulfadoxine.cdx

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/08181710342D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.9732    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
  2  3  1  0  0  0  0
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 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,247)
2247

>  <Formula> (2,247)
C20H21CaN7O7

>  <MolWeight> (2,247)
511.50144

>  <Item Name> (2,247)
Calcium levofolinate (Calcium Folinate)

>  <Catalog Number> (2,247)
S2588

>  <Synonyms> (2,247)
N/A

>  <Form> (2,247)
Calcium salt

>  <URL> (2,247)
http://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

>  <CAS Number> (2,247)
80433-71-2

>  <ALogP> (2,247)
-4.561

>  <HBA_Count> (2,247)
4

>  <HBD_Count> (2,247)
5

>  <Num_RotatableBonds> (2,247)
9

>  <Name> (2,247)
Calcium levofolinate.cdx

$$$$
ADONITOL.cdx
csChFnd80/08181710342D

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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (2,248)
2248

>  <Formula> (2,248)
C5H12O5

>  <MolWeight> (2,248)
152.14578

>  <Item Name> (2,248)
Ribitol (Adonitol)

>  <Catalog Number> (2,248)
S2612

>  <Synonyms> (2,248)
Adonite
)

>  <Target> (2,248)
Antifection

>  <Form> (2,248)
Free Base

>  <URL> (2,248)
http://www.selleckchem.com/products/ribitol-adonitol.html

>  <CAS Number> (2,248)
488-81-3

>  <ALogP> (2,248)
-2.43

>  <HBA_Count> (2,248)
0

>  <HBD_Count> (2,248)
5

>  <Num_RotatableBonds> (2,248)
4

>  <Name> (2,248)
ADONITOL.cdx

$$$$
ATP disodium salt.cdx
csChFnd80/08181710342D

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    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,249)
2249

>  <Formula> (2,249)
C10H14N5Na2O13P3

>  <MolWeight> (2,249)
551.144683

>  <Item Name> (2,249)
ATP (Adenosine-Triphosphate)

>  <Catalog Number> (2,249)
S1985

>  <Synonyms> (2,249)
N/A

>  <Target> (2,249)
Others

>  <Form> (2,249)
Disodium Salt

>  <URL> (2,249)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

>  <CAS Number> (2,249)
987-65-5

>  <ALogP> (2,249)
-5.474

>  <HBA_Count> (2,249)
7

>  <HBD_Count> (2,249)
3

>  <Num_RotatableBonds> (2,249)
8

>  <Name> (2,249)
ATP disodium salt.cdx

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/08181710342D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,250)
2250

>  <Formula> (2,250)
C12H20ClN3O

>  <MolWeight> (2,250)
257.7597

>  <Item Name> (2,250)
Procarbazine hydrochloride (Matulane)

>  <Catalog Number> (2,250)
S1995

>  <Synonyms> (2,250)
N/A

>  <Target> (2,250)
DNA/RNA

>  <Form> (2,250)
Hydrochloride

>  <URL> (2,250)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

>  <CAS Number> (2,250)
366-70-1

>  <ALogP> (2,250)
1.12

>  <HBA_Count> (2,250)
1

>  <HBD_Count> (2,250)
3

>  <Num_RotatableBonds> (2,250)
5

>  <Name> (2,250)
Procarbazine Hydrochloride.cdx

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/08181710342D

 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
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    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,251)
2251

>  <Formula> (2,251)
C11H11N3O2S

>  <MolWeight> (2,251)
249.28894

>  <Item Name> (2,251)
Sulfapyridine (Dagenan)

>  <Catalog Number> (2,251)
S1617

>  <Synonyms> (2,251)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (2,251)
Antifection

>  <Form> (2,251)
Free Base

>  <URL> (2,251)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

>  <CAS Number> (2,251)
144-83-2

>  <ALogP> (2,251)
0.959

>  <HBA_Count> (2,251)
3

>  <HBD_Count> (2,251)
2

>  <Num_RotatableBonds> (2,251)
3

>  <Name> (2,251)
SULFAPYRIDINE (sulfapyridine).cdx

$$$$
RGD peptide.cdx
csChFnd80/08181710342D

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  1  3  1  0  0  0  0
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  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> (2,252)
2252

>  <Formula> (2,252)
C12H22N6O6

>  <MolWeight> (2,252)
346.33968

>  <Item Name> (2,252)
RGD (Arg-Gly-Asp) Peptides

>  <Catalog Number> (2,252)
S8008

>  <Synonyms> (2,252)
Arginine-Glycine-Aspartic Acid

>  <Target> (2,252)
Integrase

>  <Form> (2,252)
Free Base

>  <URL> (2,252)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

>  <CAS Number> (2,252)
99896-85-2

>  <ALogP> (2,252)
-5.846

>  <HBA_Count> (2,252)
4

>  <HBD_Count> (2,252)
5

>  <Num_RotatableBonds> (2,252)
12

>  <Name> (2,252)
RGD peptide.cdx

$$$$
N6-methyladenosine.cdx
csChFnd80/08181710342D

 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> (2,253)
2253

>  <Formula> (2,253)
C11H15N5O4

>  <MolWeight> (2,253)
281.2679

>  <Item Name> (2,253)
N6-methyladenosine (m6A)

>  <Catalog Number> (2,253)
S3190

>  <Synonyms> (2,253)
N/A

>  <Target> (2,253)
Others

>  <Form> (2,253)
Free Base

>  <URL> (2,253)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (2,253)
1867-73-8

>  <ALogP> (2,253)
-1.326

>  <HBA_Count> (2,253)
4

>  <HBD_Count> (2,253)
4

>  <Num_RotatableBonds> (2,253)
3

>  <Name> (2,253)
N6-methyladenosine.cdx

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/08181710342D

 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
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    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> (2,254)
2254

>  <Formula> (2,254)
C22H25ClN2O8

>  <MolWeight> (2,254)
480.8955

>  <Item Name> (2,254)
Doxycycline HCl

>  <Catalog Number> (2,254)
S4005

>  <Synonyms> (2,254)
N/A

>  <Target> (2,254)
Others

>  <Form> (2,254)
hydrochloride

>  <URL> (2,254)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (2,254)
10592-13-9

>  <ALogP> (2,254)
-0.369

>  <HBA_Count> (2,254)
3

>  <HBD_Count> (2,254)
5

>  <Num_RotatableBonds> (2,254)
2

>  <Name> (2,254)
Doxycycline Hydrochloride.cdx

$$$$
Pemirolast potassium.cdx
csChFnd80/08181710342D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8493    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    3.7345    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.2107    5.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    3.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    5.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    4.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    5.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.2957    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,255)
2255

>  <Formula> (2,255)
C10H7KN6O

>  <MolWeight> (2,255)
266.30048

>  <Item Name> (2,255)
Pemirolast (BMY 26517) potassium

>  <Catalog Number> (2,255)
S4008

>  <Synonyms> (2,255)
TWT-8152

>  <Target> (2,255)
Histamine Receptor

>  <Form> (2,255)
Potassium

>  <URL> (2,255)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

>  <CAS Number> (2,255)
100299-08-9

>  <ALogP> (2,255)
-1.246

>  <HBA_Count> (2,255)
5

>  <HBD_Count> (2,255)
0

>  <Num_RotatableBonds> (2,255)
1

>  <Name> (2,255)
Pemirolast potassium.cdx

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/08181710342D

  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> (2,256)
2256

>  <Formula> (2,256)
FNa2O3P

>  <MolWeight> (2,256)
143.9499042

>  <Item Name> (2,256)
Sodium Monofluorophosphate

>  <Catalog Number> (2,256)
S4013

>  <Synonyms> (2,256)
Sodium Fluorophosphate

>  <Target> (2,256)
phosphatase
Others

>  <Form> (2,256)
Disodium salt

>  <URL> (2,256)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

>  <CAS Number> (2,256)
10163-15-2

>  <ALogP> (2,256)
-2.357

>  <HBA_Count> (2,256)
0

>  <HBD_Count> (2,256)
0

>  <Num_RotatableBonds> (2,256)
0

>  <Name> (2,256)
Sodium Fluorophosphate.cdx

$$$$
(+)-Bicuculline.cdx
csChFnd80/08181710342D

 29 34  0  0  0  0  0  0  0  0999 V2000
    5.4665    3.5168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0842    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5934    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    6.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2119    2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    3.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2119    6.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9911    8.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    7.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    9.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    9.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    4.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084    3.2401    0.0000 H   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 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
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  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
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M  END
>  <Mol_ID> (2,257)
2257

>  <Formula> (2,257)
C20H17NO6

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>  <Item Name> (2,257)
(+)-Bicuculline

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S7071

>  <Synonyms> (2,257)
D-Bicuculline

>  <Target> (2,257)
GABA Receptor

>  <Form> (2,257)
Free Base

>  <URL> (2,257)
http://www.selleckchem.com/products/bicuculline.html

>  <CAS Number> (2,257)
485-49-4

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(+)-Bicuculline.cdx

$$$$
netilmicin sulfate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,258)
2258

>  <Formula> (2,258)
C42H92N10O34S5

>  <MolWeight> (2,258)
1441.55148

>  <Item Name> (2,258)
Netilmicin Sulfate

>  <Catalog Number> (2,258)
S4052

>  <Synonyms> (2,258)
N/A

>  <Target> (2,258)
Antifection

>  <Form> (2,258)
Sulfate

>  <URL> (2,258)
http://www.selleckchem.com/products/netilmicin-sulfate.html

>  <CAS Number> (2,258)
7664-93-9

>  <ALogP> (2,258)
-10.844

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8

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14

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16

>  <Name> (2,258)
netilmicin sulfate.cdx

$$$$
Hexamethonium bromide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,259)
2259

>  <Formula> (2,259)
C12H30Br2N2

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362.188

>  <Item Name> (2,259)
Hexamethonium Bromide

>  <Catalog Number> (2,259)
S4069

>  <Synonyms> (2,259)
N/A

>  <Target> (2,259)
AChR

>  <Form> (2,259)
Bromide

>  <URL> (2,259)
http://www.selleckchem.com/products/hexamethonium-bromide.html

>  <CAS Number> (2,259)
55-97-0

>  <ALogP> (2,259)
-5.532

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0

>  <HBD_Count> (2,259)
0

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7

>  <Name> (2,259)
Hexamethonium bromide.cdx

$$$$
Pirarubicin.cdx
csChFnd80/08181710342D

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2260

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C32H37NO12

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627.63568

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Pirarubicin

>  <Catalog Number> (2,260)
S1393

>  <Synonyms> (2,260)
N/A

>  <Target> (2,260)
Topoisomerase

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Free Base

>  <URL> (2,260)
http://www.selleckchem.com/products/Pirarubicin.html

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72496-41-4

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Pirarubicin.cdx

$$$$
Mildronate.cdx
csChFnd80/08181710342D

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2261

>  <Formula> (2,261)
C6H15N2O2+

>  <MolWeight> (2,261)
147.1955

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Mildronate

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S4130

>  <Synonyms> (2,261)
N/A

>  <Target> (2,261)
Hydroxylase

>  <Form> (2,261)
Free Base

>  <URL> (2,261)
https://www.selleckchem.com/products/mildronate.html

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76144-81-5

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-1.797

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Mildronate.cdx

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,262)
2262

>  <Formula> (2,262)
C14H34Cl2N2O6

>  <MolWeight> (2,262)
397.33556

>  <Item Name> (2,262)
Succinylcholine Chloride Dihydrate

>  <Catalog Number> (2,262)
S4121

>  <Synonyms> (2,262)
Suxamethonium Chloride Dihydrate

>  <Target> (2,262)
AChR

>  <Form> (2,262)
Chloride dihydrate

>  <URL> (2,262)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.ht

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6101-15-1

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Succinylcholine Chloride Dihydrate.cdx

$$$$
Terbutaline sulfate.cdx
csChFnd80/08181710342D

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2263

>  <Formula> (2,263)
C24H40N2O10S

>  <MolWeight> (2,263)
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Terbutaline Sulfate

>  <Catalog Number> (2,263)
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>  <Synonyms> (2,263)
N/A

>  <Target> (2,263)
Adrenergic Receptor

>  <Form> (2,263)
Sulfate

>  <URL> (2,263)
https://www.selleckchem.com/products/terbutaline-sulfate.html

>  <CAS Number> (2,263)
23031-32-5

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Terbutaline sulfate.cdx

$$$$
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M  END
>  <Mol_ID> (2,264)
2264

>  <Formula> (2,264)
C20H28N4O4

>  <MolWeight> (2,264)
388.46072

>  <Item Name> (2,264)
Ilomastat (GM6001, Galardin)

>  <Catalog Number> (2,264)
S7157

>  <Synonyms> (2,264)
Galardin, Ilomastat

>  <Target> (2,264)
MMP

>  <Form> (2,264)
Free Base

>  <URL> (2,264)
https://www.selleckchem.com/products/gm6001.html

>  <CAS Number> (2,264)
142880-36-2

>  <ALogP> (2,264)
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GM6001 (galardin, ilomastat).cdx

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/08181710342D

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A   39
3.5H2O
M  END
>  <Mol_ID> (2,265)
2265

>  <Formula> (2,265)
C18H16N8Na2O7RS3

>  <MolWeight> (2,265)
598.54358

>  <Item Name> (2,265)
Ceftriaxone Sodium Trihydrate

>  <Catalog Number> (2,265)
S4158

>  <Synonyms> (2,265)
N/A

>  <Target> (2,265)
Antifection

>  <Form> (2,265)
Free Base

>  <URL> (2,265)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

>  <CAS Number> (2,265)
104376-79-6

>  <ALogP> (2,265)
-1.716

>  <HBA_Count> (2,265)
8

>  <HBD_Count> (2,265)
2

>  <Num_RotatableBonds> (2,265)
8

>  <Name> (2,265)
Ceftriaxone sodium trihydrate.cdx

$$$$
Chloroquine phosphate.cdx
csChFnd80/08181710342D

 32 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,266)
2266

>  <Formula> (2,266)
C18H32ClN3O8P2

>  <MolWeight> (2,266)
515.862502

>  <Item Name> (2,266)
Chloroquine Phosphate

>  <Catalog Number> (2,266)
S4157

>  <Synonyms> (2,266)
N/A

>  <Target> (2,266)
Others

>  <Form> (2,266)
Diphosphate

>  <URL> (2,266)
http://www.selleckchem.com/products/chloroquine-phosphate.html

>  <CAS Number> (2,266)
50-63-5

>  <ALogP> (2,266)
3.408

>  <HBA_Count> (2,266)
1

>  <HBD_Count> (2,266)
1

>  <Num_RotatableBonds> (2,266)
8

>  <Name> (2,266)
Chloroquine phosphate.cdx

$$$$
Eprazinone 2HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,267)
2267

>  <Formula> (2,267)
C24H34Cl2N2O2

>  <MolWeight> (2,267)
453.44496

>  <Item Name> (2,267)
Eprazinone 2HCl

>  <Catalog Number> (2,267)
S4137

>  <Synonyms> (2,267)
N/A

>  <Target> (2,267)
Free Base

>  <Form> (2,267)
Dihydrochloride

>  <URL> (2,267)
http://www.selleckchem.com/products/eprazinone-2hcl.html

>  <CAS Number> (2,267)
10402-53-6

>  <ALogP> (2,267)
4.838

>  <HBA_Count> (2,267)
2

>  <HBD_Count> (2,267)
0

>  <Num_RotatableBonds> (2,267)
9

>  <Name> (2,267)
Eprazinone 2HCl.cdx

$$$$
Sodium gluconate.cdx
csChFnd80/08181710342D

 14 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,268)
2268

>  <Formula> (2,268)
C6H11NaO7

>  <MolWeight> (2,268)
218.13711

>  <Item Name> (2,268)
Sodium Gluconate

>  <Catalog Number> (2,268)
S4174

>  <Synonyms> (2,268)
N/A

>  <Target> (2,268)
Others

>  <Form> (2,268)
Sodium salt

>  <URL> (2,268)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (2,268)
527-07-1

>  <ALogP> (2,268)
-4.287

>  <HBA_Count> (2,268)
0

>  <HBD_Count> (2,268)
5

>  <Num_RotatableBonds> (2,268)
5

>  <Name> (2,268)
Sodium gluconate.cdx

$$$$
Capreomycin Sulfate.cdx
csChFnd80/08181710342D

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A   51
xH2SO4
M  END
>  <Mol_ID> (2,269)
2269

>  <Formula> (2,269)
C25H44N14O7R

>  <MolWeight> (2,269)
652.70646

>  <Item Name> (2,269)
Capreomycin Sulfate

>  <Catalog Number> (2,269)
S4234

>  <Synonyms> (2,269)
N/A

>  <Target> (2,269)
Antifection

>  <Form> (2,269)
Sulfate

>  <URL> (2,269)
http://www.selleckchem.com/products/capreomycin-sulfate.html

>  <CAS Number> (2,269)
1405-37-4

>  <ALogP> (2,269)
-7.669

>  <HBA_Count> (2,269)
8

>  <HBD_Count> (2,269)
13

>  <Num_RotatableBonds> (2,269)
9

>  <Name> (2,269)
Capreomycin Sulfate.cdx

$$$$
Nefopam HCl.cdx
csChFnd80/08181710342D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,270)
2270

>  <Formula> (2,270)
C17H20ClNO

>  <MolWeight> (2,270)
289.7998

>  <Item Name> (2,270)
Nefopam HCl

>  <Catalog Number> (2,270)
S4180

>  <Synonyms> (2,270)
N/A

>  <Target> (2,270)
Others

>  <Form> (2,270)
Hydrochloride

>  <URL> (2,270)
http://www.selleckchem.com/products/nefopam-hcl.html

>  <CAS Number> (2,270)
23327-57-3

>  <ALogP> (2,270)
3.52

>  <HBA_Count> (2,270)
1

>  <HBD_Count> (2,270)
0

>  <Num_RotatableBonds> (2,270)
1

>  <Name> (2,270)
Nefopam HCl.cdx

$$$$
Paromomycin Sulfate.cdx
csChFnd80/08181710342D

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M  END
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2271

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Paromomycin Sulfate.cdx

$$$$

csChFnd80/08181710342D

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Proflavine Hemisulfate

>  <Catalog Number> (2,272)
S4236

>  <Synonyms> (2,272)
N/A

>  <Target> (2,272)
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>  <Form> (2,272)
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>  <URL> (2,272)
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1811-28-5

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$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/08181710342D

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2273

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C12H10BiK5O14+2

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Bismuth Subcitrate Potassium

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S4093

>  <Synonyms> (2,273)
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>  <Target> (2,273)
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>  <Form> (2,273)
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880149-29-1

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Bismuth subcitrate potassium.cdx

$$$$
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csChFnd80/08181710342D

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CH2Cl2Na2O6P2

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Clodronate Disodium

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Disodium salt

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22560-50-5, 10596-23-3(free base)

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Clodronate disodium.cdx

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/08181710342D

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>  <Formula> (2,275)
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Ribostamycin Sulfate

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>  <Target> (2,275)
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>  <Form> (2,275)
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>  <URL> (2,275)
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53797-35-6

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Ribostamycin Sulfate.cdx

$$$$
tetramisole hydrochloride.cdx
csChFnd80/08181710342D

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2276

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C11H13ClN2S

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Tetramisole HCl

>  <Catalog Number> (2,276)
S4094

>  <Synonyms> (2,276)
N/A

>  <Target> (2,276)
Antifection

>  <Form> (2,276)
Hydrochloride

>  <URL> (2,276)
http://www.selleckchem.com/products/tetramisole-hcl.html

>  <CAS Number> (2,276)
5086-74-8, 5036-02-2(free base)

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1

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tetramisole hydrochloride.cdx

$$$$
Apramycin Sulfate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,277)
2277

>  <Formula> (2,277)
C21H43N5O15S

>  <MolWeight> (2,277)
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>  <Item Name> (2,277)
Apramycin Sulfate

>  <Catalog Number> (2,277)
S4254

>  <Synonyms> (2,277)
N/A

>  <Target> (2,277)
Antifection

>  <Form> (2,277)
Sulfate

>  <URL> (2,277)
http://www.selleckchem.com/products/apramycin-sulfate.html

>  <CAS Number> (2,277)
65710-07-8

>  <ALogP> (2,277)
-7.63

>  <HBA_Count> (2,277)
5

>  <HBD_Count> (2,277)
11

>  <Num_RotatableBonds> (2,277)
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>  <Name> (2,277)
Apramycin Sulfate.cdx

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/08181710342D

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C18H19Na2O8P

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Fosbretabulin (Combretastatin A4 Phosphate,

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>  <Synonyms> (2,278)
N/A

>  <Target> (2,278)
Microtubule Associated

>  <Form> (2,278)
Disodium salt

>  <URL> (2,278)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (2,278)
168555-66-6

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Fosbretabulin disodium (Combretastatin A-4 phosphate disodi

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/08181710342D

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M  END
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C26H27N5O5S2

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Ro 31-8220 Mesylate

>  <Catalog Number> (2,279)
S7207

>  <Synonyms> (2,279)
Bisindolylmaleimide IX Mesylate

>  <Target> (2,279)
PKC

>  <Form> (2,279)
Mesylate

>  <URL> (2,279)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

>  <CAS Number> (2,279)
138489-18-6

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Ro 31-8220 mesylate.cdx

$$$$
Bardoxolone Methyl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,280)
2280

>  <Formula> (2,280)
C32H43NO4

>  <MolWeight> (2,280)
505.68812

>  <Item Name> (2,280)
Bardoxolone Methyl

>  <Catalog Number> (2,280)
S8078

>  <Synonyms> (2,280)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (2,280)
I¦ÊB/IKK

>  <Form> (2,280)
Free Base

>  <URL> (2,280)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (2,280)
218600-53-4

>  <ALogP> (2,280)
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>  <HBD_Count> (2,280)
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>  <Name> (2,280)
Bardoxolone Methyl.cdx

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,281)
2281

>  <Formula> (2,281)
C24H27Cl2N5O

>  <MolWeight> (2,281)
472.41008

>  <Item Name> (2,281)
Dorsomorphin (Compound C) 2HCl

>  <Catalog Number> (2,281)
S7306

>  <Synonyms> (2,281)
BML-275,Compound C

>  <Target> (2,281)
AMPK

>  <Form> (2,281)
Dihydrochloride

>  <URL> (2,281)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (2,281)
1219168-18-9

>  <ALogP> (2,281)
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>  <Name> (2,281)
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/08181710342D

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>  <Formula> (2,282)
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Aceclidine Hydrochloride

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N/A

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Hydrochloride

>  <URL> (2,282)
http://www.selleckchem.com/products/atenolol.html

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56715-13-0

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Aceclidine Hydrochloride.cdx

$$$$
tolazamide.cdx
csChFnd80/08181710342D

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>  <Formula> (2,283)
C14H21N3O3S

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>  <Item Name> (2,283)
tolazamide

>  <Catalog Number> (2,283)
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>  <Synonyms> (2,283)
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>  <Target> (2,283)
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Free Base

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tolazamide.cdx

$$$$
Ebastine.cdx
csChFnd80/08181710342D

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M  END
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>  <Formula> (2,284)
C32H39NO2

>  <MolWeight> (2,284)
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>  <Item Name> (2,284)
Ebastine

>  <Catalog Number> (2,284)
S4262

>  <Synonyms> (2,284)
N/A

>  <Target> (2,284)
Others

>  <Form> (2,284)
Free Base

>  <URL> (2,284)
http://www.selleckchem.com/products/ebastine.html

>  <CAS Number> (2,284)
90729-43-4

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>  <Name> (2,284)
Ebastine.cdx

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/08181710342D

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>  <Formula> (2,285)
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>  <MolWeight> (2,285)
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>  <Item Name> (2,285)
Vilazodone Hydrochloride

>  <Catalog Number> (2,285)
S4259

>  <Synonyms> (2,285)
N/A

>  <Target> (2,285)
Others

>  <Form> (2,285)
Hydrochloride

>  <URL> (2,285)
http://www.selleckchem.com/products/vilazodone-hcl.html

>  <CAS Number> (2,285)
163521-08-2

>  <ALogP> (2,285)
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>  <HBD_Count> (2,285)
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>  <Num_RotatableBonds> (2,285)
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>  <Name> (2,285)
Vilazodone Hydrochloride.cdx

$$$$
AZ191.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,286)
2286

>  <Formula> (2,286)
C24H27N7O

>  <MolWeight> (2,286)
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>  <Item Name> (2,286)
AZ191

>  <Catalog Number> (2,286)
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>  <Synonyms> (2,286)
N/A

>  <Target> (2,286)
DYRK

>  <Form> (2,286)
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>  <URL> (2,286)
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>  <ALogP> (2,286)
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>  <HBA_Count> (2,286)
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>  <HBD_Count> (2,286)
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>  <Name> (2,286)
AZ191.cdx

$$$$
ASP3026   structure.cdx
csChFnd80/08181710342D

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M  END
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C29H40N8O3S

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ASP3026

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S8054

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N/A

>  <Target> (2,287)
ALK

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Free Base

>  <URL> (2,287)
http://www.selleckchem.com/products/asp3026.html

>  <CAS Number> (2,287)
1097917-15-1

>  <ALogP> (2,287)
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ASP3026   structure.cdx

$$$$
LDN193189 HCl.cdx
csChFnd80/08181710342D

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M  END
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2288

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C25H23ClN6

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LDN193189 HCl

>  <Catalog Number> (2,288)
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>  <Synonyms> (2,288)
N/A

>  <Target> (2,288)
TGF-beta/Smad

>  <Form> (2,288)
Hydrochloride

>  <URL> (2,288)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <CAS Number> (2,288)
1062368-62-0

>  <ALogP> (2,288)
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LDN193189 HCl.cdx

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/08181710342D

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M  END
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C6H9NO5

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DMOG

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>  <Synonyms> (2,289)
Dimethyloxalylglycine

>  <Target> (2,289)
Hydroxylase

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Free Base

>  <URL> (2,289)
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>  <CAS Number> (2,289)
89464-63-1

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Dimethyloxalylglycine (DMOG).cdx

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/08181710342D

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1/2H2SO4
M  END
>  <Mol_ID> (2,290)
2290

>  <Formula> (2,290)
C20H38N6O4R

>  <MolWeight> (2,290)
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>  <Item Name> (2,290)
Leupeptin Hemisulfate

>  <Catalog Number> (2,290)
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>  <Synonyms> (2,290)
N/A

>  <Target> (2,290)
Serine Protease

>  <Form> (2,290)
Hemisulfate

>  <URL> (2,290)
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>  <CAS Number> (2,290)
103476-89-7

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Leupeptin hemisulfate .cdx

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/08181710342D

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 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  6  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,291)
2291

>  <Formula> (2,291)
C22H31Cl2N7O5

>  <MolWeight> (2,291)
544.43144

>  <Item Name> (2,291)
Puromycin 2HCl

>  <Catalog Number> (2,291)
S7417

>  <Synonyms> (2,291)
N/A

>  <Target> (2,291)
Antifection

>  <Form> (2,291)
Dihydrochloride

>  <URL> (2,291)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (2,291)
58-58-2

>  <ALogP> (2,291)
0.586

>  <HBA_Count> (2,291)
6

>  <HBD_Count> (2,291)
4

>  <Num_RotatableBonds> (2,291)
8

>  <Name> (2,291)
Puromycin dihydrochloride.cdx

$$$$
BMS863233.cdx
csChFnd80/08181710342D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.9699    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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 11 12  1  0  0  0  0
 13  4  1  0  0  0  0
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 13 15  2  0  0  0  0
 13 12  1  0  0  0  0
 16 11  1  6  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,292)
2292

>  <Formula> (2,292)
C14H13Cl2N3O2

>  <MolWeight> (2,292)
326.17792

>  <Item Name> (2,292)
XL413 (BMS-863233)

>  <Catalog Number> (2,292)
S7547

>  <Synonyms> (2,292)
N/A

>  <Target> (2,292)
CDK

>  <Form> (2,292)
Hydrochloride

>  <URL> (2,292)
http://www.selleckchem.com/products/xl413-bms-863233.html

>  <CAS Number> (2,292)
1169562-71-3

>  <ALogP> (2,292)
2.537

>  <HBA_Count> (2,292)
3

>  <HBD_Count> (2,292)
2

>  <Num_RotatableBonds> (2,292)
1

>  <Name> (2,292)
BMS863233.cdx

$$$$
Pepstatin A.cdx
csChFnd80/08181710342D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
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  5 22  2  0  0  0  0
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 17 24  1  0  0  0  0
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 23 30  1  1  0  0  0
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 29 36  2  0  0  0  0
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 35 42  1  1  0  0  0
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 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,293)
2293

>  <Formula> (2,293)
C34H63N5O9

>  <MolWeight> (2,293)
685.89212

>  <Item Name> (2,293)
Pepstatin A

>  <Catalog Number> (2,293)
S7381

>  <Synonyms> (2,293)
N/A

>  <Target> (2,293)
HIV Protease

>  <Form> (2,293)
Free Base

>  <URL> (2,293)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (2,293)
26305-03-3

>  <ALogP> (2,293)
2.301

>  <HBA_Count> (2,293)
6

>  <HBD_Count> (2,293)
7

>  <Num_RotatableBonds> (2,293)
22

>  <Name> (2,293)
Pepstatin A.cdx

$$$$
Rilmenidine phosphate.cdx
csChFnd80/08181710342D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    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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 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,294)
2294

>  <Formula> (2,294)
C10H19N2O5P

>  <MolWeight> (2,294)
278.242021

>  <Item Name> (2,294)
Rilmenidine Phosphate

>  <Catalog Number> (2,294)
S7548

>  <Synonyms> (2,294)
N/A

>  <Target> (2,294)
Others

>  <Form> (2,294)
Phosphate

>  <URL> (2,294)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (2,294)
85409-38-7

>  <ALogP> (2,294)
1.296

>  <HBA_Count> (2,294)
2

>  <HBD_Count> (2,294)
1

>  <Num_RotatableBonds> (2,294)
4

>  <Name> (2,294)
Rilmenidine phosphate.cdx

$$$$
Micafungin sodium.cdx
csChFnd80/08181710342D

 90 96  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,295)
2295

>  <Formula> (2,295)
C56H70N9NaO23S

>  <MolWeight> (2,295)
1292.25627

>  <Item Name> (2,295)
Micafungin Sodium

>  <Catalog Number> (2,295)
S4287

>  <Synonyms> (2,295)
FK463 Sodium

>  <Target> (2,295)
Antifection

>  <Form> (2,295)
Sodium Salt

>  <URL> (2,295)
http://www.selleckchem.com/products/micafungin-sodium.html

>  <CAS Number> (2,295)
208538-73-2

>  <ALogP> (2,295)
-2.974

>  <HBA_Count> (2,295)
13

>  <HBD_Count> (2,295)
15

>  <Num_RotatableBonds> (2,295)
19

>  <Name> (2,295)
Micafungin sodium.cdx

$$$$
Amifostine .cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,296)
2296

>  <Formula> (2,296)
C5H21N2O6PS

>  <MolWeight> (2,296)
268.268801

>  <Item Name> (2,296)
Amifostine

>  <Catalog Number> (2,296)
S4298

>  <Synonyms> (2,296)
N/A

>  <Target> (2,296)
Others

>  <Form> (2,296)
Trihydrate

>  <URL> (2,296)
http://www.selleckchem.com/products/amifostine.html

>  <CAS Number> (2,296)
112901-68-5

>  <ALogP> (2,296)
-1.471

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0

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2

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7

>  <Name> (2,296)
Amifostine .cdx

$$$$
Biapenem.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,297)
2297

>  <Formula> (2,297)
C15H18N4O4S

>  <MolWeight> (2,297)
350.39282

>  <Item Name> (2,297)
Biapenem

>  <Catalog Number> (2,297)
S1370

>  <Synonyms> (2,297)
L-627, LJC10627

>  <Target> (2,297)
Antifection

>  <Form> (2,297)
Free Base

>  <URL> (2,297)
http://www.selleckchem.com/products/Biapenem.html

>  <CAS Number> (2,297)
120410-24-4

>  <ALogP> (2,297)
-2.248

>  <HBA_Count> (2,297)
2

>  <HBD_Count> (2,297)
1

>  <Num_RotatableBonds> (2,297)
4

>  <Name> (2,297)
Biapenem.cdx

$$$$
Daptomycin.cdx
csChFnd80/08181710342D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,298)
2298

>  <Formula> (2,298)
C72H101N17O26

>  <MolWeight> (2,298)
1620.67064

>  <Item Name> (2,298)
Daptomycin

>  <Catalog Number> (2,298)
S1373

>  <Synonyms> (2,298)
LY146032

>  <Target> (2,298)
Others

>  <Form> (2,298)
Free Base

>  <URL> (2,298)
http://www.selleckchem.com/products/Daptomycin.html

>  <CAS Number> (2,298)
103060-53-3

>  <ALogP> (2,298)
-7.895

>  <HBA_Count> (2,298)
21

>  <HBD_Count> (2,298)
18

>  <Num_RotatableBonds> (2,298)
35

>  <Name> (2,298)
Daptomycin.cdx

$$$$
Teicoplanin.cdx
csChFnd80/08181710342D

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A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (2,299)
2299

>  <Formula> (2,299)
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 29 30  2  0  0  0  0
 31 29  1  6  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,302)
2302

>  <Formula> (2,302)
C31H42FN3O12

>  <MolWeight> (2,302)
667.6764832

>  <Item Name> (2,302)
Z-DEVD-FMK

>  <Catalog Number> (2,302)
S7312

>  <Synonyms> (2,302)
Caspase-3 Inhibitor

>  <Target> (2,302)
Caspase

>  <Form> (2,302)
Free Base

>  <URL> (2,302)
http://www.selleckchem.com/products/z-devd-fmk.html

>  <CAS Number> (2,302)
210344-95-9

>  <ALogP> (2,302)
1.347

>  <HBA_Count> (2,302)
12

>  <HBD_Count> (2,302)
3

>  <Num_RotatableBonds> (2,302)
24

>  <Name> (2,302)
Z-DEVD-FMK.cdx

$$$$
Heparin sodium.cdx
csChFnd80/08181710342D

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    0.5691    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2675    6.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    8.3600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    9.7600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.8675    8.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0481    1.5024    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    7.3741    3.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741    5.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7741    3.8522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1284    4.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4745    3.8522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7746    5.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4908    2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7202    7.3223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0725    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8268    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392    4.9145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7392    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0936    4.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4397    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7398    4.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3853    4.5598    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.6869    2.8520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   13.0431    7.3121    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559    2.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8183    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1806    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.7919    4.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7819    5.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4819    3.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8362    4.1968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1823    3.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4824    5.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1280    4.6997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.2695    3.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1280    6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4803    6.4620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.0212    6.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8262    3.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4638    1.8545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4503    0.8680    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.1162    1.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8114    2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3948    4.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6072    5.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3072    4.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6615    4.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0076    4.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3077    5.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9533    4.8872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.0948    3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6615    1.6797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.3139    1.3186    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 11 14  2  0  0  0  0
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 15 16  1  6  0  0  0
  4 17  1  6  0  0  0
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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (2,303)
2303

>  <Formula> (2,303)
C33H47N3O39R4S6-8

>  <MolWeight> (2,303)
1302.11298

>  <Item Name> (2,303)
Heparin sodium

>  <Catalog Number> (2,303)
S1346

>  <Synonyms> (2,303)
N/A

>  <Target> (2,303)
Others

>  <Form> (2,303)
Sodium salt

>  <URL> (2,303)
http://www.selleckchem.com/products/Heparin-sodium.html

>  <CAS Number> (2,303)
9041-08-1

>  <ALogP> (2,303)
-22.565

>  <HBA_Count> (2,303)
13

>  <HBD_Count> (2,303)
7

>  <Num_RotatableBonds> (2,303)
27

>  <Name> (2,303)
Heparin sodium.cdx

$$$$
Nedaplatin.cdx
csChFnd80/08181710342D

  8  6  0  0  0  0  0  0  0  0999 V2000
    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (2,304)
2304

>  <Formula> (2,304)
C2H2O3PtR2

>  <MolWeight> (2,304)
269.11348

>  <Item Name> (2,304)
Nedaplatin

>  <Catalog Number> (2,304)
S1826

>  <Synonyms> (2,304)
N/A

>  <Target> (2,304)
DNA/RNA Synthesis

>  <Form> (2,304)
Free Base

>  <URL> (2,304)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

>  <CAS Number> (2,304)
95734-82-0

>  <ALogP> (2,304)
1.142

>  <HBA_Count> (2,304)
3

>  <HBD_Count> (2,304)
0

>  <Num_RotatableBonds> (2,304)
0

>  <Name> (2,304)
Nedaplatin.cdx

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,305)
2305

>  <Formula> (2,305)
C25H31N7O6

>  <MolWeight> (2,305)
525.55694

>  <Item Name> (2,305)
ENMD-2076 L-(+)-Tartaric acid

>  <Catalog Number> (2,305)
S2018

>  <Synonyms> (2,305)
N/A

>  <Target> (2,305)
FLT3

>  <Form> (2,305)
L-(+)-Tartaric acid salt

>  <URL> (2,305)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

>  <CAS Number> (2,305)
1291074-87-7

>  <ALogP> (2,305)
-0.683

>  <HBA_Count> (2,305)
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>  <HBD_Count> (2,305)
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>  <Num_RotatableBonds> (2,305)
8

>  <Name> (2,305)
ENMD-2076 L-(+)-Tartaric acid.cdx

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,306)
2306

>  <Formula> (2,306)
C17H27ClN8O5

>  <MolWeight> (2,306)
458.89988

>  <Item Name> (2,306)
Blasticidin S HCl

>  <Catalog Number> (2,306)
S7419

>  <Synonyms> (2,306)
Blasticidine S HCl

>  <Target> (2,306)
DNA/RNA Synthesis

>  <Form> (2,306)
hydrochloride salt

>  <URL> (2,306)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

>  <CAS Number> (2,306)
3513-03-9

>  <ALogP> (2,306)
-5.035

>  <HBA_Count> (2,306)
5

>  <HBD_Count> (2,306)
4

>  <Num_RotatableBonds> (2,306)
9

>  <Name> (2,306)
Blasticidin S hydrochloride.cdx

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,307)
2307

>  <Formula> (2,307)
C18H28ClN3O5S

>  <MolWeight> (2,307)
433.95002

>  <Item Name> (2,307)
Hydroxychloroquine Sulfate

>  <Catalog Number> (2,307)
S4430

>  <Synonyms> (2,307)
N/A

>  <Target> (2,307)
Autophagy

>  <Form> (2,307)
Sulfate

>  <URL> (2,307)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

>  <CAS Number> (2,307)
747-36-4

>  <ALogP> (2,307)
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1

>  <HBD_Count> (2,307)
2

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>  <Name> (2,307)
Hydroxychloroquine sulfate.cdx

$$$$
Isepamicin sulfate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,308)
2308

>  <Formula> (2,308)
C22H45N5O16S

>  <MolWeight> (2,308)
667.6816

>  <Item Name> (2,308)
Isepamicin Sulphate

>  <Catalog Number> (2,308)
S4271

>  <Synonyms> (2,308)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (2,308)
Antifection

>  <Form> (2,308)
Sulphate

>  <URL> (2,308)
http://www.selleckchem.com/products/isepamicin-sulphate.html

>  <CAS Number> (2,308)
67814-76-0

>  <ALogP> (2,308)
-7.948

>  <HBA_Count> (2,308)
5

>  <HBD_Count> (2,308)
11

>  <Num_RotatableBonds> (2,308)
9

>  <Name> (2,308)
Isepamicin sulfate.cdx

$$$$
TH588.cdx
csChFnd80/08181710342D

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Rho

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Salirasib.cdx

$$$$
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csChFnd80/08181710342D

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DHFR

>  <Form> (2,311)
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LB-100.cdx

$$$$
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M  END
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2313

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C26H35N7O6S

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>  <Item Name> (2,313)
PD 0332991 (Palbociclib) Isethionate

>  <Catalog Number> (2,313)
S1579

>  <Synonyms> (2,313)
N/A

>  <Target> (2,313)
CDK

>  <Form> (2,313)
Isethionate

>  <URL> (2,313)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <CAS Number> (2,313)
827022-33-3, 571190-30-2(free base)

>  <ALogP> (2,313)
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PF-00080665.cdx

$$$$
Naloxone HCl dihydrate.cdx
csChFnd80/08181710342D

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2314

>  <Formula> (2,314)
C19H26ClNO6

>  <MolWeight> (2,314)
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>  <Item Name> (2,314)
Naloxone HCl Dihydrate

>  <Catalog Number> (2,314)
S4501

>  <Synonyms> (2,314)
N/A

>  <Target> (2,314)
Opioid Receptor

>  <Form> (2,314)
Hydrochloride dihydrate

>  <URL> (2,314)
http://www.selleckchem.com/products/naloxone-hcl-dihydrate.html

>  <CAS Number> (2,314)
51481-60-8

>  <ALogP> (2,314)
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>  <Name> (2,314)
Naloxone HCl dihydrate.cdx

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,315)
2315

>  <Formula> (2,315)
C22H28FNa2O8P

>  <MolWeight> (2,315)
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>  <Item Name> (2,315)
Dexamethasone Sodium Phosphate

>  <Catalog Number> (2,315)
S4028

>  <Synonyms> (2,315)
N/A

>  <Target> (2,315)
IL Receptor

>  <Form> (2,315)
Disodium salt

>  <URL> (2,315)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

>  <CAS Number> (2,315)
55203-24-2

>  <ALogP> (2,315)
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>  <Name> (2,315)
Dexamethasone sodium phosphate.cdx

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/08181710342D

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>  <Formula> (2,316)
C16H31N2O8P

>  <MolWeight> (2,316)
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>  <Item Name> (2,316)
Oseltamivir Phosphate

>  <Catalog Number> (2,316)
S2597

>  <Synonyms> (2,316)
N/A

>  <Target> (2,316)
Antifection

>  <Form> (2,316)
Phosphate salt

>  <URL> (2,316)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

>  <CAS Number> (2,316)
204255-11-8

>  <ALogP> (2,316)
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>  <Name> (2,316)
S2597-Oseltamivir phosphate.cdx

$$$$
S4117.cdx
csChFnd80/08181710342D

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Histamine Receptor

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Diphosphate

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csChFnd80/08181710342D

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$$$$
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$$$$
Mitomycin C.cdx
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$$$$
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$$$$
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Microtubule Associated

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Cucurbitacin B.cdx

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/08181710342D

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Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx

$$$$
GlyH-101.cdx
csChFnd80/08181710342D

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$$$$
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csChFnd80/08181710342D

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ROCK

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$$$$
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csChFnd80/08181710342D

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$$$$
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5-HT Receptor

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Tartrate

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$$$$
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$$$$
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csChFnd80/08181710342D

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PD-1PD-L1 inhibitor 1.cdx

$$$$
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csChFnd80/08181710342D

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>  <Target> (2,367)
S6 Kinase

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LJH685.cdx

$$$$
GSK2141795.cdx
csChFnd80/08181710342D

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GSK795

>  <Target> (2,368)
Akt

>  <Form> (2,368)
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$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/08181710342D

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Wnt/beta-catenin

>  <Form> (2,369)
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Wnt agonist 1 HCl.cdx

$$$$
MCC950.cdx
csChFnd80/08181710342D

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>  <Target> (2,381)
Adrenergic Receptor

>  <Form> (2,381)
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Epigenetic Reader Domain

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$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/08181710342D

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$$$$
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$$$$
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PRT-060318 (PRT318) 3HCl.cdx

$$$$
PD0166285.cdx
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>  <Formula> (2,416)
C16H16N5NaO7S2

>  <MolWeight> (2,416)
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>  <Item Name> (2,416)
Cefotaxime sodium

>  <Catalog Number> (2,416)
S4517

>  <Synonyms> (2,416)
N/A

>  <Target> (2,416)
Antifection

>  <Form> (2,416)
Sodium Salt

>  <URL> (2,416)
http://www.selleckchem.com/products/cefotaxime-sodium.html

>  <CAS Number> (2,416)
64485-93-4

>  <ALogP> (2,416)
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$$$$
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csChFnd80/08181710342D

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>  <Formula> (2,417)
C12H11N5

>  <MolWeight> (2,417)
225.24924

>  <Item Name> (2,417)
6-Benzylaminopurine

>  <Catalog Number> (2,417)
S4511

>  <Synonyms> (2,417)
N/A

>  <Target> (2,417)
Others

>  <Form> (2,417)
Free Base

>  <URL> (2,417)
http://www.selleckchem.com/products/6-benzylaminopurine.html

>  <CAS Number> (2,417)
1214-39-7

>  <ALogP> (2,417)
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>  <Name> (2,417)
6-Benzylaminopurine.cdx

$$$$
4-Aminobenzoic acid.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,418)
2418

>  <Formula> (2,418)
C7H7NO2

>  <MolWeight> (2,418)
137.13598

>  <Item Name> (2,418)
4-Aminobenzoic acid

>  <Catalog Number> (2,418)
S4510

>  <Synonyms> (2,418)
para-Aminobenzoic acid

>  <Target> (2,418)
Others

>  <Form> (2,418)
Free Base

>  <URL> (2,418)
http://www.selleckchem.com/products/4-aminobenzoic-acid.html

>  <CAS Number> (2,418)
150-13-0

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1

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1

>  <Name> (2,418)
4-Aminobenzoic acid.cdx

$$$$
Fenofibric acid.cdx
csChFnd80/08181710342D

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2419

>  <Formula> (2,419)
C17H15ClO4

>  <MolWeight> (2,419)
318.7516

>  <Item Name> (2,419)
Fenofibric acid

>  <Catalog Number> (2,419)
S4527

>  <Synonyms> (2,419)
NSC 281318, Trilipix, FNF acid

>  <Form> (2,419)
Free Base

>  <URL> (2,419)
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>  <CAS Number> (2,419)
42017-89-0

>  <ALogP> (2,419)
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>  <Name> (2,419)
Fenofibric acid.cdx

$$$$
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csChFnd80/08181710342D

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2420

>  <Formula> (2,420)
C16H14O3

>  <MolWeight> (2,420)
254.28056

>  <Item Name> (2,420)
Fenbufen

>  <Catalog Number> (2,420)
S4526

>  <Synonyms> (2,420)
Lederfen, CL-82204

>  <Target> (2,420)
COX

>  <Form> (2,420)
Free Base

>  <URL> (2,420)
http://www.selleckchem.com/products/fenbufen.html

>  <CAS Number> (2,420)
36330-85-5

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>  <Name> (2,420)
Fenbufen.cdx

$$$$
C-DIM12.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,421)
2421

>  <Formula> (2,421)
C23H17ClN2

>  <MolWeight> (2,421)
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>  <Item Name> (2,421)
C-DIM12

>  <Catalog Number> (2,421)
S8097

>  <Synonyms> (2,421)
N/A

>  <Target> (2,421)
Immunology & Inflammation 

>  <Form> (2,421)
Free Base

>  <URL> (2,421)
http://www.selleckchem.com/products/c-dim12.html

>  <CAS Number> (2,421)
178946-89-9

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>  <Name> (2,421)
C-DIM12.cdx

$$$$
Dihydrostreptomycin sulfate.cdx
csChFnd80/08181710342D

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Dihydrostreptomycin sulfate

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Antifection

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$$$$
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3113   28.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   28.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4502   18.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   18.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,425)
2425

>  <Formula> (2,425)
C6H13Li3O11

>  <MolWeight> (2,425)
281.98382

>  <Item Name> (2,425)
Citric acid trilithium salt tetrahydrate

>  <Catalog Number> (2,425)
S4519

>  <Synonyms> (2,425)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (2,425)
Others

>  <Form> (2,425)
Free Base

>  <URL> (2,425)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

>  <CAS Number> (2,425)
6080-58-6

>  <ALogP> (2,425)
-1.875

>  <HBA_Count> (2,425)
6

>  <HBD_Count> (2,425)
0

>  <Num_RotatableBonds> (2,425)
8

>  <Name> (2,425)
Citric acid trilithium salt tetrahydrate.cdx

$$$$
4-Aminoantipyrine.cdx
csChFnd80/08181710342D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    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
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
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 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,426)
2426

>  <Formula> (2,426)
C11H13N3O

>  <MolWeight> (2,426)
203.24042

>  <Item Name> (2,426)
4-Aminoantipyrine

>  <Catalog Number> (2,426)
S4509

>  <Synonyms> (2,426)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoant

>  <Target> (2,426)
Orhers

>  <Form> (2,426)
Free Base

>  <URL> (2,426)
http://www.selleckchem.com/products/4-aminoantipyrine.html

>  <CAS Number> (2,426)
83-07-8

>  <ALogP> (2,426)
0.021

>  <HBA_Count> (2,426)
1

>  <HBD_Count> (2,426)
1

>  <Num_RotatableBonds> (2,426)
1

>  <Name> (2,426)
4-Aminoantipyrine.cdx

$$$$
Ethylparaben.cdx
csChFnd80/08181710342D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  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
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,427)
2427

>  <Formula> (2,427)
C9H10O3

>  <MolWeight> (2,427)
166.1739

>  <Item Name> (2,427)
Ethylparaben

>  <Catalog Number> (2,427)
S4525

>  <Synonyms> (2,427)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (2,427)
Antifection

>  <Form> (2,427)
Free Base

>  <URL> (2,427)
http://www.selleckchem.com/products/ethylparaben.html

>  <CAS Number> (2,427)
120-47-8

>  <ALogP> (2,427)
1.792

>  <HBA_Count> (2,427)
2

>  <HBD_Count> (2,427)
1

>  <Num_RotatableBonds> (2,427)
3

>  <Name> (2,427)
Ethylparaben.cdx

$$$$
Iopamidol.cdx
csChFnd80/08181710342D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8499    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3371    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4 10  2  0  0  0  0
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 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,428)
2428

>  <Formula> (2,428)
C17H22I3N3O8

>  <MolWeight> (2,428)
777.08529

>  <Item Name> (2,428)
Iopamidol

>  <Catalog Number> (2,428)
S4532

>  <Synonyms> (2,428)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (2,428)
Others

>  <Form> (2,428)
Free Base

>  <URL> (2,428)
http://www.selleckchem.com/products/iopamidol.html

>  <CAS Number> (2,428)
60166-93-0

>  <ALogP> (2,428)
-1.187

>  <HBA_Count> (2,428)
3

>  <HBD_Count> (2,428)
8

>  <Num_RotatableBonds> (2,428)
10

>  <Name> (2,428)
Iopamidol.cdx

$$$$
Nitrofurantoin.cdx
csChFnd80/08181710342D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,429)
2429

>  <Formula> (2,429)
C8H6N4O5

>  <MolWeight> (2,429)
238.15704

>  <Item Name> (2,429)
Nitrofurantoin

>  <Catalog Number> (2,429)
S4536

>  <Synonyms> (2,429)
Macrodantin, Furadantine, Furadonine

>  <Target> (2,429)
Antifection

>  <Form> (2,429)
Free Base

>  <URL> (2,429)
http://www.selleckchem.com/products/nitrofurantoin.html

>  <CAS Number> (2,429)
67-20-9

>  <ALogP> (2,429)
0.105

>  <HBA_Count> (2,429)
4

>  <HBD_Count> (2,429)
1

>  <Num_RotatableBonds> (2,429)
3

>  <Name> (2,429)
Nitrofurantoin.cdx

$$$$
SBI-0640756.cdx
csChFnd80/08181710342D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,430)
C23H14ClFN2O2

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>  <Synonyms> (2,430)
N/A

>  <Target> (2,430)
Others

>  <Form> (2,430)
Free Base

>  <URL> (2,430)
http://www.selleckchem.com/products/sbi-0640756.html

>  <CAS Number> (2,430)
N/A

>  <ALogP> (2,430)
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SBI-0640756.cdx

$$$$
Dehydroacetic acid.cdx
csChFnd80/08181710342D

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>  <Formula> (2,431)
C8H8O4

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>  <Item Name> (2,431)
Dehydroacetic acid

>  <Catalog Number> (2,431)
S4522

>  <Synonyms> (2,431)
Biocide 470F, Methylacetopyronone

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Antifection

>  <Form> (2,431)
Free Base

>  <URL> (2,431)
http://www.selleckchem.com/products/dehydroacetic-acid.html

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520-45-6

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Dehydroacetic acid.cdx

$$$$
DEET.cdx
csChFnd80/08181710342D

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>  <Formula> (2,432)
C12H17NO

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DEET

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S4521

>  <Synonyms> (2,432)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (2,432)
Antifection

>  <Form> (2,432)
Free Base

>  <URL> (2,432)
http://www.selleckchem.com/products/deet.html

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134-62-3

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DEET.cdx

$$$$
Acetylleucine.cdx
csChFnd80/08181710342D

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>  <Formula> (2,433)
C8H15NO3

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Acetylleucine

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S4514

>  <Synonyms> (2,433)
N-acetyl-L-leucine

>  <Target> (2,433)
Others

>  <Form> (2,433)
Free Base

>  <URL> (2,433)
http://www.selleckchem.com/products/acetylleucine.html

>  <CAS Number> (2,433)
99-15-0

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Acetylleucine.cdx

$$$$
Aceglutamide.cdx
csChFnd80/08181710342D

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>  <Formula> (2,434)
C7H12N2O4

>  <MolWeight> (2,434)
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Aceglutamide

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>  <Synonyms> (2,434)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (2,434)
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>  <Form> (2,434)
Free Base

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2490-97-3

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Aceglutamide.cdx

$$$$
Bucetin.cdx
csChFnd80/08181710342D

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2435

>  <Formula> (2,435)
C12H17NO3

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>  <Item Name> (2,435)
Bucetin

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S4554

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N/A

>  <Target> (2,435)
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>  <Form> (2,435)
Free Base

>  <URL> (2,435)
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Bucetin.cdx

$$$$
Bithionol.cdx
csChFnd80/08181710342D

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>  <Formula> (2,436)
C12H6Cl4O2S

>  <MolWeight> (2,436)
356.05184

>  <Item Name> (2,436)
Bithionol

>  <Catalog Number> (2,436)
S4552

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Actamer

>  <Target> (2,436)
cAMP

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Free Base

>  <URL> (2,436)
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97-18-7

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Bithionol.cdx

$$$$
Resorcinol.cdx
csChFnd80/08181710342D

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  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,437)
2437

>  <Formula> (2,437)
C6H6O2

>  <MolWeight> (2,437)
110.11064

>  <Item Name> (2,437)
Resorcinol

>  <Catalog Number> (2,437)
S4579

>  <Synonyms> (2,437)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (2,437)
Antifection

>  <Form> (2,437)
Free Base

>  <URL> (2,437)
http://www.selleckchem.com/products/resorcinol.html

>  <CAS Number> (2,437)
108-46-3

>  <ALogP> (2,437)
1.346

>  <HBA_Count> (2,437)
0

>  <HBD_Count> (2,437)
2

>  <Num_RotatableBonds> (2,437)
0

>  <Name> (2,437)
Resorcinol.cdx

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/08181710342D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,438)
2438

>  <Formula> (2,438)
CH7ClN4

>  <MolWeight> (2,438)
110.54608

>  <Item Name> (2,438)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (2,438)
S4548

>  <Synonyms> (2,438)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (2,438)
Others

>  <Form> (2,438)
hydrochloride

>  <URL> (2,438)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (2,438)
1937-19-5

>  <ALogP> (2,438)
-1.098

>  <HBA_Count> (2,438)
0

>  <HBD_Count> (2,438)
3

>  <Num_RotatableBonds> (2,438)
1

>  <Name> (2,438)
Aminoguanidine (hydrochloride).cdx

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/08181710342D

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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  9 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,439)
2439

>  <Formula> (2,439)
C16H29N3O8

>  <MolWeight> (2,439)
391.41676

>  <Item Name> (2,439)
Diethylcarbamazine (citrate)

>  <Catalog Number> (2,439)
S4564

>  <Synonyms> (2,439)
N/A

>  <Target> (2,439)
Antifection

>  <Form> (2,439)
Free Base

>  <URL> (2,439)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

>  <CAS Number> (2,439)
1642-54-2

>  <ALogP> (2,439)
-3.918

>  <HBA_Count> (2,439)
4

>  <HBD_Count> (2,439)
0

>  <Num_RotatableBonds> (2,439)
7

>  <Name> (2,439)
Diethylcarbamazine (citrate).cdx

$$$$
Danthron.cdx
csChFnd80/08181710342D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,440)
2440

>  <Formula> (2,440)
C14H8O4

>  <MolWeight> (2,440)
240.21092

>  <Item Name> (2,440)
Danthron

>  <Catalog Number> (2,440)
S4561

>  <Synonyms> (2,440)
chrysazin, Antrapurol

>  <Target> (2,440)
Others

>  <Form> (2,440)
Free Base

>  <URL> (2,440)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (2,440)
117-10-2

>  <ALogP> (2,440)
2.324

>  <HBA_Count> (2,440)
2

>  <HBD_Count> (2,440)
2

>  <Num_RotatableBonds> (2,440)
0

>  <Name> (2,440)
Danthron.cdx

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/08181710342D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,441)
2441

>  <Formula> (2,441)
C20H32ClNO

>  <MolWeight> (2,441)
337.92718

>  <Item Name> (2,441)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (2,441)
S4542

>  <Synonyms> (2,441)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (2,441)
AChR

>  <Form> (2,441)
hydrochloride

>  <URL> (2,441)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (2,441)
52-49-3

>  <ALogP> (2,441)
4.799

>  <HBA_Count> (2,441)
0

>  <HBD_Count> (2,441)
0

>  <Num_RotatableBonds> (2,441)
5

>  <Name> (2,441)
Trihexyphenidyl (hydrochloride).cdx

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/08181710342D

 21 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,442)
2442

>  <Formula> (2,442)
C14H24Cl2N2O3

>  <MolWeight> (2,442)
339.25796

>  <Item Name> (2,442)
Trimetazidine dihydrochloride

>  <Catalog Number> (2,442)
S4543

>  <Synonyms> (2,442)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (2,442)
Others

>  <Form> (2,442)
Dihydrochloride

>  <URL> (2,442)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

>  <CAS Number> (2,442)
13171-25-0

>  <ALogP> (2,442)
2.039

>  <HBA_Count> (2,442)
3

>  <HBD_Count> (2,442)
1

>  <Num_RotatableBonds> (2,442)
5

>  <Name> (2,442)
Trimetazidine (dihydrochloride).cdx

$$$$
Pantoprazole sodium.cdx
csChFnd80/08181710342D

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Pantoprazole sodium

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SKF96022 sodium, BY-1023 sodium

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Proton Pump

>  <Form> (2,443)
Free Base

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http://www.selleckchem.com/products/pantoprazole-sodium.html

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138786-67-1

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Pantoprazole sodium.cdx

$$$$
Salicylic acid.cdx
csChFnd80/08181710342D

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C7H6O3

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2-Hydroxybenzoic acid

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COX

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Free Base

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csChFnd80/08181710342D

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BI-78D3

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N/A

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JNK

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Free Base

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BI-78D3.cdx

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csChFnd80/08181710342D

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2446

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C10H5F3N4O

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FCCP

>  <Catalog Number> (2,446)
S8276

>  <Synonyms> (2,446)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (2,446)
ATPase

>  <Form> (2,446)
Free Base

>  <URL> (2,446)
http://www.selleckchem.com/products/fccp.html

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370-86-5

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>  <Name> (2,446)
FCCP.cdx

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csChFnd80/08181710342D

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ONO5046, LY544349, EI546

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Serine Protease

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Sivelestat (ONO-5046).cdx

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csChFnd80/08181710342D

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C20H22ClNO

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FPS-ZM1

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>  <Target> (2,448)
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http://www.selleckchem.com/products/fps-zm1.html

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FPS-ZM1.cdx

$$$$
PF-8380.cdx
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>  <Target> (2,449)
PDE

>  <Form> (2,449)
Free Base

>  <URL> (2,449)
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>  <CAS Number> (2,449)
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>  <Name> (2,449)
PF-8380.cdx

$$$$
Methylene Blue.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,450)
2450

>  <Formula> (2,450)
C16H18ClN3S

>  <MolWeight> (2,450)
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>  <Item Name> (2,450)
Methylene Blue

>  <Catalog Number> (2,450)
S4535

>  <Synonyms> (2,450)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (2,450)
Others

>  <Form> (2,450)
Free Base

>  <URL> (2,450)
http://www.selleckchem.com/products/methylene-blue.html

>  <CAS Number> (2,450)
61-73-4

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>  <Name> (2,450)
Methylene Blue.cdx

$$$$
APTSTAT3-9R.cdx
csChFnd80/08181710342D

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TNF-alpha

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>  <Item Name> (2,461)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (2,461)
S4569

>  <Synonyms> (2,461)
Prolixin

>  <Target> (2,461)
Dopamine Receptor

>  <Form> (2,461)
dihydrochloride

>  <URL> (2,461)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

>  <CAS Number> (2,461)
146-56-5

>  <ALogP> (2,461)
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S4569 Fluphenazine (dihydrochloride).cdx

$$$$
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csChFnd80/08181710342D

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C9H19NO4

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DL-Panthenol

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S4566

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DL-Pantothenol, DL-Pantothenyl alcohol

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>  <Form> (2,462)
Free Base

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16485-10-2

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S4566 DL-Panthenol.cdx

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/08181710342D

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Iodoquinol

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Free Base

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S4565 Diiodohydroxyquinoline.cdx

$$$$
S4559 Cloxiquine.cdx
csChFnd80/08181710342D

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2464

>  <Formula> (2,464)
C9H6ClNO

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Cloxiquine

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S4559

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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
csChFnd80/08181710342D

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>  <Formula> (2,465)
C6H9NO2S

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>  <Item Name> (2,465)
Citiolone

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N/A

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Free Base

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1195-16-0

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S4558 Citiolone.cdx

$$$$
S4556 Carzenide.cdx
csChFnd80/08181710342D

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>  <Formula> (2,466)
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Carzenide

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S4556

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4-Sulfamoylbenzoic acid

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Free Base

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

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138-41-0

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S4556 Carzenide.cdx

$$$$
S4553 Bronopol.cdx
csChFnd80/08181710342D

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S4553 Bronopol.cdx

$$$$
S4549 Antimonyl (potassium tartrate trihydrate).cdx
csChFnd80/08181710342D

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M  END
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2468

>  <Formula> (2,468)
C8H10K2O15Sb2

>  <MolWeight> (2,468)
667.8726

>  <Item Name> (2,468)
Antimonyl (potassium tartrate trihydrate)

>  <Catalog Number> (2,468)
S4549

>  <Synonyms> (2,468)
Tartar emetic

>  <Target> (2,468)
Others

>  <Form> (2,468)
Free Base

>  <URL> (2,468)
http://www.selleckchem.com/products/antimonyl-potassium-tartrate-trihydrate.html

>  <CAS Number> (2,468)
28300-74-5

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S4549 Antimonyl (potassium tartrate trihydrate).cdx

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,469)
2469

>  <Formula> (2,469)
C10H16O

>  <MolWeight> (2,469)
152.23344

>  <Item Name> (2,469)
(+)-Camphor

>  <Catalog Number> (2,469)
S4516

>  <Synonyms> (2,469)
N/A

>  <Target> (2,469)
TRPV

>  <Form> (2,469)
Free Base

>  <URL> (2,469)
http://www.selleckchem.com/products/camphor.html

>  <CAS Number> (2,469)
464-49-3

>  <ALogP> (2,469)
2.075

>  <HBA_Count> (2,469)
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>  <HBD_Count> (2,469)
0

>  <Num_RotatableBonds> (2,469)
0

>  <Name> (2,469)
S4516 (+)-Camphor.cdx

$$$$
S4594 Cephalothin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,470)
2470

>  <Formula> (2,470)
C16H15N2NaO6S2

>  <MolWeight> (2,470)
418.41987

>  <Item Name> (2,470)
Cephalothin

>  <Catalog Number> (2,470)
S4594

>  <Synonyms> (2,470)
Cefalotin

>  <Target> (2,470)
Antifection

>  <Form> (2,470)
Free Base

>  <URL> (2,470)
http://www.selleckchem.com/products/cephalothin.html

>  <CAS Number> (2,470)
58-71-9

>  <ALogP> (2,470)
-1.067

>  <HBA_Count> (2,470)
4

>  <HBD_Count> (2,470)
1

>  <Num_RotatableBonds> (2,470)
7

>  <Name> (2,470)
S4594 Cephalothin.cdx

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,471)
2471

>  <Formula> (2,471)
C23H29ClO4

>  <MolWeight> (2,471)
404.92696

>  <Item Name> (2,471)
Chlormadinone acetate

>  <Catalog Number> (2,471)
S4593

>  <Synonyms> (2,471)
Gestafortin

>  <Target> (2,471)
Estrogen/progestogen 

>  <Form> (2,471)
Free Base

>  <URL> (2,471)
http://www.selleckchem.com/products/chlormadinone-acetate.html

>  <CAS Number> (2,471)
302-22-7

>  <ALogP> (2,471)
3.428

>  <HBA_Count> (2,471)
4

>  <HBD_Count> (2,471)
0

>  <Num_RotatableBonds> (2,471)
3

>  <Name> (2,471)
S4593 Chlormadinone acetate.cdx

$$$$
Tyloxapol.cdx
csChFnd80/08181710342D

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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
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>  <Formula> (2,472)
C51H80O6R5

>  <MolWeight> (2,472)
789.1773

>  <Item Name> (2,472)
Tyloxapol

>  <Catalog Number> (2,472)
S4578

>  <Synonyms> (2,472)
Triton WR1339

>  <Target> (2,472)
Others

>  <Form> (2,472)
Free Base

>  <URL> (2,472)
http://www.selleckchem.com/products/tyloxapol.html

>  <CAS Number> (2,472)
25301-02-4

>  <ALogP> (2,472)
16.58

>  <HBA_Count> (2,472)
3

>  <HBD_Count> (2,472)
3

>  <Num_RotatableBonds> (2,472)
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>  <Name> (2,472)
Tyloxapol.cdx

$$$$
Halothane.cdx
csChFnd80/08181710342D

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>  <Formula> (2,473)
C2HBrClF3

>  <MolWeight> (2,473)
197.3815496

>  <Item Name> (2,473)
Halothane

>  <Catalog Number> (2,473)
S4570

>  <Synonyms> (2,473)
Narcotane

>  <Target> (2,473)
Others

>  <Form> (2,473)
Free Base

>  <URL> (2,473)
http://www.selleckchem.com/products/halothane.html

>  <CAS Number> (2,473)
151-67-7

>  <ALogP> (2,473)
2.509

>  <HBA_Count> (2,473)
0

>  <HBD_Count> (2,473)
0

>  <Num_RotatableBonds> (2,473)
1

>  <Name> (2,473)
Halothane.cdx

$$$$
Terpin (hydrate).cdx
csChFnd80/08181710342D

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2474

>  <Formula> (2,474)
C10H22O3

>  <MolWeight> (2,474)
190.27988

>  <Item Name> (2,474)
Terpin (hydrate)

>  <Catalog Number> (2,474)
S4577

>  <Synonyms> (2,474)
N/A

>  <Target> (2,474)
Others

>  <Form> (2,474)
Free Base

>  <URL> (2,474)
http://www.selleckchem.com/products/terpin-hydrate.html

>  <CAS Number> (2,474)
2451-01-6

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1.174

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0

>  <HBD_Count> (2,474)
0

>  <Num_RotatableBonds> (2,474)
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>  <Name> (2,474)
Terpin (hydrate).cdx

$$$$
Triacetin.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,475)
2475

>  <Formula> (2,475)
C9H14O6

>  <MolWeight> (2,475)
218.20386

>  <Item Name> (2,475)
Triacetin

>  <Catalog Number> (2,475)
S4581

>  <Synonyms> (2,475)
Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (2,475)
Others

>  <Form> (2,475)
Free Base

>  <URL> (2,475)
http://www.selleckchem.com/products/triacetin.html

>  <CAS Number> (2,475)
102-76-1

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0

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8

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Triacetin.cdx

$$$$
Xylitol.cdx
csChFnd80/08181710342D

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2476

>  <Formula> (2,476)
C5H12O5

>  <MolWeight> (2,476)
152.14578

>  <Item Name> (2,476)
Xylitol

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S4546

>  <Synonyms> (2,476)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (2,476)
Others

>  <Form> (2,476)
Free Base

>  <URL> (2,476)
http://www.selleckchem.com/products/xylitol.html

>  <CAS Number> (2,476)
87-99-0

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5

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>  <Name> (2,476)
Xylitol.cdx

$$$$
Urethane.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,477)
2477

>  <Formula> (2,477)
C3H7NO2

>  <MolWeight> (2,477)
89.09318

>  <Item Name> (2,477)
Urethane

>  <Catalog Number> (2,477)
S4544

>  <Synonyms> (2,477)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (2,477)
Others

>  <Form> (2,477)
Free Base

>  <URL> (2,477)
http://www.selleckchem.com/products/urethane.html

>  <CAS Number> (2,477)
51-79-6

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0.159

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2

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1

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2

>  <Name> (2,477)
Urethane.cdx

$$$$
GSK2292767.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,478)
2478

>  <Formula> (2,478)
C24H28N6O5S

>  <MolWeight> (2,478)
512.58132

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Others

>  <Form> (2,483)
Free Base

>  <URL> (2,483)
http://www.selleckchem.com/products/benzyl-benzoate.html

>  <CAS Number> (2,483)
120-51-4

>  <ALogP> (2,483)
3.268

>  <HBA_Count> (2,483)
2

>  <HBD_Count> (2,483)
0

>  <Num_RotatableBonds> (2,483)
4

>  <Name> (2,483)
S4599 Benzyl benzoate.cdx

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,484)
2484

>  <Formula> (2,484)
C36H42ClN3O6

>  <MolWeight> (2,484)
648.18818

>  <Item Name> (2,484)
Lercanidipine (hydrochloride)

>  <Catalog Number> (2,484)
S4597

>  <Synonyms> (2,484)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (2,484)
Calcium Channel

>  <Form> (2,484)
hydrochloride

>  <URL> (2,484)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

>  <CAS Number> (2,484)
132866-11-6

>  <ALogP> (2,484)
6.514

>  <HBA_Count> (2,484)
4

>  <HBD_Count> (2,484)
1

>  <Num_RotatableBonds> (2,484)
14

>  <Name> (2,484)
S4597 Lercanidipine (hydrochloride).cdx

$$$$
S4596 Cefixime.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,485)
2485

>  <Formula> (2,485)
C16H15N5O7S2

>  <MolWeight> (2,485)
453.4496

>  <Item Name> (2,485)
Cefixime

>  <Catalog Number> (2,485)
S4596

>  <Synonyms> (2,485)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (2,485)
Antifection

>  <Form> (2,485)
Free Base

>  <URL> (2,485)
http://www.selleckchem.com/products/cefixime.html

>  <CAS Number> (2,485)
79350-37-1

>  <ALogP> (2,485)
-0.651

>  <HBA_Count> (2,485)
7

>  <HBD_Count> (2,485)
2

>  <Num_RotatableBonds> (2,485)
8

>  <Name> (2,485)
S4596 Cefixime.cdx

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,486)
2486

>  <Formula> (2,486)
C14H13N8NaO4S3

>  <MolWeight> (2,486)
476.48899

>  <Item Name> (2,486)
Cefazolin Sodium

>  <Catalog Number> (2,486)
S4595

>  <Synonyms> (2,486)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (2,486)
Antifection

>  <Form> (2,486)
Free Base

>  <URL> (2,486)
http://www.selleckchem.com/products/cefazolin-sodium.html

>  <CAS Number> (2,486)
27164-46-1

>  <ALogP> (2,486)
-2.807

>  <HBA_Count> (2,486)
7

>  <HBD_Count> (2,486)
1

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7

>  <Name> (2,486)
S4595 Cefazolin (sodium).cdx

$$$$
S4591 Nitroxoline.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,487)
2487

>  <Formula> (2,487)
C9H6N2O3

>  <MolWeight> (2,487)
190.15554

>  <Item Name> (2,487)
Nitroxoline

>  <Catalog Number> (2,487)
S4591

>  <Synonyms> (2,487)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (2,487)
Topoisomerase

>  <Form> (2,487)
Free Base

>  <URL> (2,487)
http://www.selleckchem.com/products/nitroxoline.html

>  <CAS Number> (2,487)
4008-48-4

>  <ALogP> (2,487)
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>  <HBA_Count> (2,487)
1

>  <HBD_Count> (2,487)
1

>  <Num_RotatableBonds> (2,487)
1

>  <Name> (2,487)
S4591 Nitroxoline.cdx

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,488)
2488

>  <Formula> (2,488)
C13H13N3O5S2

>  <MolWeight> (2,488)
355.38942

>  <Item Name> (2,488)
Succinylsulfathiazole

>  <Catalog Number> (2,488)
S4585

>  <Synonyms> (2,488)
Succinylsulphathiazole

>  <Target> (2,488)
Antifection

>  <Form> (2,488)
Free Base

>  <URL> (2,488)
http://www.selleckchem.com/products/succinylsulfathiazole.html

>  <CAS Number> (2,488)
116-43-8

>  <ALogP> (2,488)
0.28

>  <HBA_Count> (2,488)
5

>  <HBD_Count> (2,488)
2

>  <Num_RotatableBonds> (2,488)
7

>  <Name> (2,488)
S4585 Succinylsulfathiazole.cdx

$$$$
S4584 Butylparaben.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,489)
2489

>  <Formula> (2,489)
C11H14O3

>  <MolWeight> (2,489)
194.22706

>  <Item Name> (2,489)
Butylparaben

>  <Catalog Number> (2,489)
S4584

>  <Synonyms> (2,489)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (2,489)
Antifection

>  <Form> (2,489)
Free Base

>  <URL> (2,489)
http://www.selleckchem.com/products/butylparaben.html

>  <CAS Number> (2,489)
94-26-8

>  <ALogP> (2,489)
2.772

>  <HBA_Count> (2,489)
2

>  <HBD_Count> (2,489)
1

>  <Num_RotatableBonds> (2,489)
5

>  <Name> (2,489)
S4584 Butylparaben.cdx

$$$$
S4583 Butamben.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,490)
2490

>  <Formula> (2,490)
C11H15NO2

>  <MolWeight> (2,490)
193.2423

>  <Item Name> (2,490)
Butamben

>  <Catalog Number> (2,490)
S4583

>  <Synonyms> (2,490)
Butyl 4-aminobenzoate

>  <Target> (2,490)
Others

>  <Form> (2,490)
Free Base

>  <URL> (2,490)
http://www.selleckchem.com/products/butamben.html

>  <CAS Number> (2,490)
94-25-7

>  <ALogP> (2,490)
2.267

>  <HBA_Count> (2,490)
2

>  <HBD_Count> (2,490)
1

>  <Num_RotatableBonds> (2,490)
5

>  <Name> (2,490)
S4583 Butamben.cdx

$$$$
S4580 Hydroquinone.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,491)
2491

>  <Formula> (2,491)
C6H6O2

>  <MolWeight> (2,491)
110.11064

>  <Item Name> (2,491)
Hydroquinone

>  <Catalog Number> (2,491)
S4580

>  <Synonyms> (2,491)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (2,491)
ROS

>  <Form> (2,491)
Free Base

>  <URL> (2,491)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (2,491)
123-31-9

>  <ALogP> (2,491)
1.346

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0

>  <HBD_Count> (2,491)
2

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0

>  <Name> (2,491)
S4580 Hydroquinone.cdx

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,492)
2492

>  <Formula> (2,492)
C13H12N2O3S

>  <MolWeight> (2,492)
276.31098

>  <Item Name> (2,492)
Sulfabenzamide

>  <Catalog Number> (2,492)
S4576

>  <Synonyms> (2,492)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (2,492)
Antifection

>  <Form> (2,492)
Free Base

>  <URL> (2,492)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (2,492)
127-71-9

>  <ALogP> (2,492)
1.442

>  <HBA_Count> (2,492)
3

>  <HBD_Count> (2,492)
2

>  <Num_RotatableBonds> (2,492)
3

>  <Name> (2,492)
S4576 Sulfabenzamide.cdx

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,493)
2493

>  <Formula> (2,493)
C7H9ClN2O

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172.61216

>  <Item Name> (2,493)
Pralidoxime (chloride)

>  <Catalog Number> (2,493)
S4575

>  <Synonyms> (2,493)
2-PAM (chloride)

>  <Target> (2,493)
AChR

>  <Form> (2,493)
Free Base

>  <URL> (2,493)
http://www.selleckchem.com/products/pralidoxime-chloride.html

>  <CAS Number> (2,493)
51-15-0

>  <ALogP> (2,493)
-1.122

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1

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0

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>  <Name> (2,493)
S4575 Pralidoxime (chloride).cdx

$$$$
Cefuroxime sodium.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,494)
2494

>  <Formula> (2,494)
C16H15N4NaO8S

>  <MolWeight> (2,494)
446.36707

>  <Item Name> (2,494)
Cefuroxime sodium

>  <Catalog Number> (2,494)
S4620

>  <Synonyms> (2,494)
N/A

>  <Target> (2,494)
Antifection

>  <Form> (2,494)
Free Base

>  <URL> (2,494)
http://www.selleckchem.com/products/cefuroxime-sodium.html

>  <CAS Number> (2,494)
56238-63-2

>  <ALogP> (2,494)
-1.877

>  <HBA_Count> (2,494)
7

>  <HBD_Count> (2,494)
2

>  <Num_RotatableBonds> (2,494)
8

>  <Name> (2,494)
Cefuroxime sodium.cdx

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,495)
2495

>  <Formula> (2,495)
C20H27ClN2O4

>  <MolWeight> (2,495)
394.89238

>  <Item Name> (2,495)
Itopride hydrochloride

>  <Catalog Number> (2,495)
S4619

>  <Synonyms> (2,495)
Ganaton, HSR803

>  <Target> (2,495)
AChR

>  <Form> (2,495)
hydrochloride

>  <URL> (2,495)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (2,495)
122892-31-3

>  <ALogP> (2,495)
3.093

>  <HBA_Count> (2,495)
4

>  <HBD_Count> (2,495)
1

>  <Num_RotatableBonds> (2,495)
9

>  <Name> (2,495)
S4619 Itopride hydrochloride.cdx

$$$$
S4574 Piperazine.cdx
csChFnd80/08181710342D

  6  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,496)
2496

>  <Formula> (2,496)
C4H10N2

>  <MolWeight> (2,496)
86.1356

>  <Item Name> (2,496)
Piperazine

>  <Catalog Number> (2,496)
S4574

>  <Synonyms> (2,496)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (2,496)
GABA Receptor

>  <Form> (2,496)
Free Base

>  <URL> (2,496)
http://www.selleckchem.com/products/piperazine.html

>  <CAS Number> (2,496)
110-85-0

>  <ALogP> (2,496)
-0.795

>  <HBA_Count> (2,496)
0

>  <HBD_Count> (2,496)
2

>  <Num_RotatableBonds> (2,496)
0

>  <Name> (2,496)
S4574 Piperazine.cdx

$$$$
Sisomicin sulfate.cdx
csChFnd80/08181710342D

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C38H84N10O34S5

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>  <Item Name> (2,497)
Sisomicin sulfate

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S4540

>  <Synonyms> (2,497)
N/A

>  <Target> (2,497)
Antifectio

>  <Form> (2,497)
Free Base

>  <URL> (2,497)
http://www.selleckchem.com/products/sisomicin-sulfate.html

>  <CAS Number> (2,497)
53179-09-2

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>  <Name> (2,497)
Sisomicin sulfate.cdx

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/08181710342D

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M  END
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2498

>  <Formula> (2,498)
C20H28Cl3N3O3

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464.81362

>  <Item Name> (2,498)
Amodiaquin (dihydrochloride dihydrate)

>  <Catalog Number> (2,498)
S4589

>  <Synonyms> (2,498)
N/A

>  <Target> (2,498)
Transferase,Histone 

>  <Form> (2,498)
dihydrochloride dihydrate

>  <URL> (2,498)
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>  <CAS Number> (2,498)
6398-98-7

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>  <Name> (2,498)
S4589 Amodiaquin (dihydrochloride dihydrate).cdx

$$$$
NQDI-1.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,499)
2499

>  <Formula> (2,499)
C19H13NO4

>  <MolWeight> (2,499)
319.31082

>  <Item Name> (2,499)
NQDI-1

>  <Catalog Number> (2,499)
S8289

>  <Synonyms> (2,499)
N/A

>  <Target> (2,499)
Caspase

>  <Form> (2,499)
Free Base

>  <URL> (2,499)
http://www.selleckchem.com/products/nqdi-1.html

>  <CAS Number> (2,499)
175026-96-7

>  <ALogP> (2,499)
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1

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3

>  <Name> (2,499)
NQDI-1.cdx

$$$$
S4625 Alcaftadine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,500)
2500

>  <Formula> (2,500)
C19H21N3O

>  <MolWeight> (2,500)
307.38954

>  <Item Name> (2,500)
Alcaftadine

>  <Catalog Number> (2,500)
S4625

>  <Synonyms> (2,500)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (2,500)
Histamine Receptor

>  <Form> (2,500)
Free Base

>  <URL> (2,500)
http://www.selleckchem.com/products/alcaftadine.html

>  <CAS Number> (2,500)
147084-10-4

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>  <HBA_Count> (2,500)
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0

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>  <Name> (2,500)
S4625 Alcaftadine.cdx

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,501)
2501

>  <Formula> (2,501)
C13H6Cl6O2

>  <MolWeight> (2,501)
406.90354

>  <Item Name> (2,501)
Hexachlorophene

>  <Catalog Number> (2,501)
S4632

>  <Synonyms> (2,501)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (2,501)
Potassium Channel

>  <Form> (2,501)
Free Base

>  <URL> (2,501)
http://www.selleckchem.com/products/hexachlorophene.html

>  <CAS Number> (2,501)
70-30-4

>  <ALogP> (2,501)
7.307

>  <HBA_Count> (2,501)
0

>  <HBD_Count> (2,501)
2

>  <Num_RotatableBonds> (2,501)
2

>  <Name> (2,501)
S4632 Hexachlorophene.cdx

$$$$
S4630 Diazoxide.cdx
csChFnd80/08181710342D

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  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,502)
2502

>  <Formula> (2,502)
C8H7ClN2O2S

>  <MolWeight> (2,502)
230.67138

>  <Item Name> (2,502)
Diazoxide

>  <Catalog Number> (2,502)
S4630

>  <Synonyms> (2,502)
Sch-6783, SRG-95213, Proglycem

>  <Target> (2,502)
Potassium Channel

>  <Form> (2,502)
Free Base

>  <URL> (2,502)
http://www.selleckchem.com/products/diazoxide.html

>  <CAS Number> (2,502)
364-98-7

>  <ALogP> (2,502)
1.196

>  <HBA_Count> (2,502)
3

>  <HBD_Count> (2,502)
1

>  <Num_RotatableBonds> (2,502)
0

>  <Name> (2,502)
S4630 Diazoxide.cdx

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,503)
2503

>  <Formula> (2,503)
C23H21ClO3

>  <MolWeight> (2,503)
380.86404

>  <Item Name> (2,503)
Chlorotrianisene

>  <Catalog Number> (2,503)
S4629

>  <Synonyms> (2,503)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (2,503)
Estrogen/progestogen Receptor

>  <Form> (2,503)
Free Base

>  <URL> (2,503)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (2,503)
569-57-3

>  <ALogP> (2,503)
5.614

>  <HBA_Count> (2,503)
3

>  <HBD_Count> (2,503)
0

>  <Num_RotatableBonds> (2,503)
6

>  <Name> (2,503)
S4629 Chlorotrianisene.cdx

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,504)
2504

>  <Formula> (2,504)
C23H20N2O3S

>  <MolWeight> (2,504)
404.4815

>  <Item Name> (2,504)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (2,504)
S4628

>  <Synonyms> (2,504)
G-28315, NSC 75925

>  <Target> (2,504)
COX

>  <Form> (2,504)
Free Base

>  <URL> (2,504)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (2,504)
57-96-5

>  <ALogP> (2,504)
3.434

>  <HBA_Count> (2,504)
3

>  <HBD_Count> (2,504)
0

>  <Num_RotatableBonds> (2,504)
6

>  <Name> (2,504)
S4628 (+-)-Sulfinpyrazone.cdx

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,505)
2505

>  <Formula> (2,505)
C7H11NO2

>  <MolWeight> (2,505)
141.16774

>  <Item Name> (2,505)
Ethosuximide

>  <Catalog Number> (2,505)
S4626

>  <Synonyms> (2,505)
N/A

>  <Target> (2,505)
Calcium Channel

>  <Form> (2,505)
Free Base

>  <URL> (2,505)
http://www.selleckchem.com/products/ethosuximide.html

>  <CAS Number> (2,505)
77-67-8

>  <ALogP> (2,505)
0.543

>  <HBA_Count> (2,505)
2

>  <HBD_Count> (2,505)
1

>  <Num_RotatableBonds> (2,505)
1

>  <Name> (2,505)
S4626 ETHOSUXIMIDE.cdx

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,506)
2506

>  <Formula> (2,506)
C17H20ClNO6S

>  <MolWeight> (2,506)
401.8618

>  <Item Name> (2,506)
Fenoldopam (mesylate)

>  <Catalog Number> (2,506)
S4618

>  <Synonyms> (2,506)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (2,506)
Dopamine Receptor

>  <Form> (2,506)
mesylate

>  <URL> (2,506)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (2,506)
67227-57-0

>  <ALogP> (2,506)
2.639

>  <HBA_Count> (2,506)
0

>  <HBD_Count> (2,506)
4

>  <Num_RotatableBonds> (2,506)
1

>  <Name> (2,506)
S4618 Fenoldopam (mesylate).cdx

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/08181710342D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6599    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6066    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    7.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    7.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    8.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  6  0  0  0
  6 11  1  0  0  0  0
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  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,507)
2507

>  <Formula> (2,507)
C18H28BrNO2

>  <MolWeight> (2,507)
370.32442

>  <Item Name> (2,507)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (2,507)
S4617

>  <Synonyms> (2,507)
Dextromethorphan hydrobromide monohydrate

>  <Target> (2,507)
AChR

>  <Form> (2,507)
hydrobromide

>  <URL> (2,507)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (2,507)
6700-34-1

>  <ALogP> (2,507)
3.958

>  <HBA_Count> (2,507)
1

>  <HBD_Count> (2,507)
0

>  <Num_RotatableBonds> (2,507)
1

>  <Name> (2,507)
S4617 Dextromethorphan hydrobromide hydrate.cdx

$$$$
S4616 Nandrolone decanoate.cdx
csChFnd80/08181710342D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.3327    2.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3327    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    6.1059    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776    3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9005    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6949    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4826    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124    7.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3290    5.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1972    7.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6061    9.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9407    9.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3639   10.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6984   11.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1219   12.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4562   12.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9012   14.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    1.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    1.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    3.3362    0.0000 H   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 32  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 20 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 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,508)
2508

>  <Formula> (2,508)
C28H44O3

>  <MolWeight> (2,508)
428.64716

>  <Item Name> (2,508)
Nandrolone decanoate

>  <Catalog Number> (2,508)
S4616

>  <Synonyms> (2,508)
Deca Durabolin, 19-Nortestosterone decanoate, Retabolil

>  <Target> (2,508)
Others

>  <Form> (2,508)
Free Base

>  <URL> (2,508)
http://www.selleckchem.com/products/nandrolone-decanoate.html

>  <CAS Number> (2,508)
360-70-3

>  <ALogP> (2,508)
7.506

>  <HBA_Count> (2,508)
3

>  <HBD_Count> (2,508)
0

>  <Num_RotatableBonds> (2,508)
10

>  <Name> (2,508)
S4616 Nandrolone decanoate.cdx

$$$$
Tubercidin.cdx
csChFnd80/08181710342D

 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
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,509)
2509

>  <Formula> (2,509)
C11H14N4O4

>  <MolWeight> (2,509)
266.25326

>  <Item Name> (2,509)
Tubercidin

>  <Catalog Number> (2,509)
S8095

>  <Synonyms> (2,509)
7-deaza-adenosine

>  <Target> (2,509)
DNA/RNA Synthesis

>  <Form> (2,509)
Free Base

>  <URL> (2,509)
http://www.selleckchem.com/products/tubercidin.html

>  <CAS Number> (2,509)
69-33-0

>  <ALogP> (2,509)
-1.103

>  <HBA_Count> (2,509)
3

>  <HBD_Count> (2,509)
4

>  <Num_RotatableBonds> (2,509)
2

>  <Name> (2,509)
Tubercidin.cdx

$$$$
L755507.cdx
csChFnd80/08181710342D

 41 43  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
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8238    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 24 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 24  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 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,510)
2510

>  <Formula> (2,510)
C30H40N4O6S

>  <MolWeight> (2,510)
584.7268

>  <Item Name> (2,510)
L755507

>  <Catalog Number> (2,510)
S7974

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
Adrenergic Receptor

>  <Form> (2,510)
Free Base

>  <URL> (2,510)
http://www.selleckchem.com/products/l755507.html

>  <CAS Number> (2,510)
159182-43-1

>  <ALogP> (2,510)
4.413

>  <HBA_Count> (2,510)
4

>  <HBD_Count> (2,510)
6

>  <Num_RotatableBonds> (2,510)
17

>  <Name> (2,510)
L755507.cdx

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/08181710342D

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>  <Formula> (2,511)
C6H15ClF2N2O3

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>  <Item Name> (2,511)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (2,511)
S4582

>  <Synonyms> (2,511)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (2,511)
Decarboxylase

>  <Form> (2,511)
hydrochloride hydrate

>  <URL> (2,511)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (2,511)
96020-91-6

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>  <Name> (2,511)
S4582 Eflornithine  hydrochloride  hydrate.cdx

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/08181710342D

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2512

>  <Formula> (2,512)
C25H27N3O2S

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433.56578

>  <Item Name> (2,512)
Brexpiprazole

>  <Catalog Number> (2,512)
S4639

>  <Synonyms> (2,512)
OPC-34712, OPC 34712, OPC34712

>  <Target> (2,512)
Dopamine Receptor

>  <Form> (2,512)
Free Base

>  <URL> (2,512)
http://www.selleckchem.com/products/brexpiprazole.html

>  <CAS Number> (2,512)
913611-97-9

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>  <Name> (2,512)
S4639 Brexpiprazole.cdx

$$$$
S4615 Modafinil.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,513)
2513

>  <Formula> (2,513)
C15H15NO2S

>  <MolWeight> (2,513)
273.3501

>  <Item Name> (2,513)
Modafinil

>  <Catalog Number> (2,513)
S4615

>  <Synonyms> (2,513)
Provigil, Modiodal, Sparlon

>  <Target> (2,513)
Others

>  <Form> (2,513)
Free Base

>  <URL> (2,513)
http://www.selleckchem.com/products/modafinil.html

>  <CAS Number> (2,513)
68693-11-8

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>  <Name> (2,513)
S4615 Modafinil.cdx

$$$$
S4640 Lesinurad.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,514)
2514

>  <Formula> (2,514)
C17H14BrN3O2S

>  <MolWeight> (2,514)
404.28096

>  <Item Name> (2,514)
Lesinurad

>  <Catalog Number> (2,514)
S4640

>  <Synonyms> (2,514)
RDEA 594, RDEA-594, RDEA594

>  <Target> (2,514)
Others

>  <Form> (2,514)
Free Base

>  <URL> (2,514)
http://www.selleckchem.com/products/lesinurad.html

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878672-00-5

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S4640 Lesinurad.cdx

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/08181710342D

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A   23
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M  END
>  <Mol_ID> (2,515)
2515

>  <Formula> (2,515)
C21H22ClNR

>  <MolWeight> (2,515)
323.85908

>  <Item Name> (2,515)
Cyproheptadine hydrochloride

>  <Catalog Number> (2,515)
S4635

>  <Synonyms> (2,515)
Periactin hydrochloride, Peritol

>  <Target> (2,515)
5-HT Receptor

>  <Form> (2,515)
Hydrochloride Sesquihydrate

>  <URL> (2,515)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

>  <CAS Number> (2,515)
41354-29-4

>  <ALogP> (2,515)
5.478

>  <HBA_Count> (2,515)
0

>  <HBD_Count> (2,515)
0

>  <Num_RotatableBonds> (2,515)
0

>  <Name> (2,515)
S4635 Cyproheptadine hydrochloride.cdx

$$$$
S4612 Dapson.cdx
csChFnd80/08181710342D

 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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    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    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
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,516)
2516

>  <Formula> (2,516)
C12H12N2O2S

>  <MolWeight> (2,516)
248.30088

>  <Item Name> (2,516)
Dapson

>  <Catalog Number> (2,516)
S4612

>  <Synonyms> (2,516)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone,

>  <Target> (2,516)
Antifection

>  <Form> (2,516)
Free Base

>  <URL> (2,516)
http://www.selleckchem.com/products/dapson.html

>  <CAS Number> (2,516)
80-08-0

>  <ALogP> (2,516)
1.439

>  <HBA_Count> (2,516)
2

>  <HBD_Count> (2,516)
2

>  <Num_RotatableBonds> (2,516)
2

>  <Name> (2,516)
S4612 Dapson.cdx

$$$$
S4610 Mebendazole.cdx
csChFnd80/08181710342D

 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
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,517)
2517

>  <Formula> (2,517)
C16H13N3O3

>  <MolWeight> (2,517)
295.29272

>  <Item Name> (2,517)
Mebendazole

>  <Catalog Number> (2,517)
S4610

>  <Synonyms> (2,517)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (2,517)
Antifection

>  <Form> (2,517)
Free Base

>  <URL> (2,517)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (2,517)
31431-39-7

>  <ALogP> (2,517)
3.055

>  <HBA_Count> (2,517)
4

>  <HBD_Count> (2,517)
2

>  <Num_RotatableBonds> (2,517)
4

>  <Name> (2,517)
S4610 Mebendazole.cdx

$$$$
S4605 Folic acid.cdx
csChFnd80/08181710342D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  2  0  0  0  0
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 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,518)
2518

>  <Formula> (2,518)
C19H19N7O6

>  <MolWeight> (2,518)
441.39746

>  <Item Name> (2,518)
Folic acid

>  <Catalog Number> (2,518)
S4605

>  <Synonyms> (2,518)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (2,518)
Vitamin

>  <Form> (2,518)
Free Base

>  <URL> (2,518)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (2,518)
59-30-3

>  <ALogP> (2,518)
-0.232

>  <HBA_Count> (2,518)
7

>  <HBD_Count> (2,518)
4

>  <Num_RotatableBonds> (2,518)
9

>  <Name> (2,518)
S4605 Folic acid.cdx

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/08181710342D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (2,519)
2519

>  <Formula> (2,519)
C18H20FN3O4R

>  <MolWeight> (2,519)
361.3675032

>  <Item Name> (2,519)
Levofloxacin hydrate

>  <Catalog Number> (2,519)
S4604

>  <Synonyms> (2,519)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate,

>  <Target> (2,519)
Topoisomerase

>  <Form> (2,519)
hydrate

>  <URL> (2,519)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

>  <CAS Number> (2,519)
138199-71-0

>  <ALogP> (2,519)
-0.64

>  <HBA_Count> (2,519)
3

>  <HBD_Count> (2,519)
0

>  <Num_RotatableBonds> (2,519)
2

>  <Name> (2,519)
S4604 Levofloxacin hydrate.cdx

$$$$
S4603 Gallic acid.cdx
csChFnd80/08181710342D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,520)
2520

>  <Formula> (2,520)
C7H6O5

>  <MolWeight> (2,520)
170.11954

>  <Item Name> (2,520)
Gallic acid

>  <Catalog Number> (2,520)
S4603

>  <Synonyms> (2,520)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (2,520)
ROS

>  <Form> (2,520)
Free Base

>  <URL> (2,520)
http://www.selleckchem.com/products/gallic-acid.html

>  <CAS Number> (2,520)
149-91-7

>  <ALogP> (2,520)
0.733

>  <HBA_Count> (2,520)
1

>  <HBD_Count> (2,520)
3

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M  END
>  <Mol_ID> (2,525)
2525

>  <Formula> (2,525)
C26H26N6O2S

>  <MolWeight> (2,525)
486.58864

>  <Item Name> (2,525)
Olmutinib (HM61713, BI 1482694)

>  <Catalog Number> (2,525)
S8294

>  <Synonyms> (2,525)
BI 1482694, HM61713, HM71224

>  <Target> (2,525)
EGFR

>  <Form> (2,525)
Free Base

>  <URL> (2,525)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

>  <CAS Number> (2,525)
1353550-13-6

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7

>  <Name> (2,525)
Olmutinib (HM61713, BI 1482694).cdx

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,526)
2526

>  <Formula> (2,526)
C6H9NO6

>  <MolWeight> (2,526)
191.13876

>  <Item Name> (2,526)
Isosorbide Mononitrate

>  <Catalog Number> (2,526)
S4633

>  <Synonyms> (2,526)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (2,526)
Others

>  <Form> (2,526)
Free Base

>  <URL> (2,526)
http://www.selleckchem.com/products/isosorbide-mononitrate.html

>  <CAS Number> (2,526)
16051-77-7

>  <ALogP> (2,526)
1.003

>  <HBA_Count> (2,526)
3

>  <HBD_Count> (2,526)
1

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2

>  <Name> (2,526)
S4633 Isosorbide Mononitrate.cdx

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,527)
2527

>  <Formula> (2,527)
C21H28BrNO3

>  <MolWeight> (2,527)
422.35592

>  <Item Name> (2,527)
5,5-Dimethyloxazolidine-2,4-dione

>  <Catalog Number> (2,527)
S4624

>  <Synonyms> (2,527)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (2,527)
Others

>  <Form> (2,527)
bromide

>  <URL> (2,527)
http://www.selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

>  <CAS Number> (2,527)
3166-62-9

>  <ALogP> (2,527)
-0.322

>  <HBA_Count> (2,527)
2

>  <HBD_Count> (2,527)
0

>  <Num_RotatableBonds> (2,527)
9

>  <Name> (2,527)
S4624 Methylbenactyzine Bromide.cdx

$$$$
S4656 Parecoxib.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,528)
2528

>  <Formula> (2,528)
C19H18N2O4S

>  <MolWeight> (2,528)
370.42222

>  <Item Name> (2,528)
Parecoxib

>  <Catalog Number> (2,528)
S4656

>  <Synonyms> (2,528)
SC-69124, Valus-P, Vorth-P

>  <Target> (2,528)
COX

>  <Form> (2,528)
Free Base

>  <URL> (2,528)
http://www.selleckchem.com/products/parecoxib.html

>  <CAS Number> (2,528)
198470-84-7

>  <ALogP> (2,528)
3.256

>  <HBA_Count> (2,528)
5

>  <HBD_Count> (2,528)
1

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5

>  <Name> (2,528)
S4656 Parecoxib.cdx

$$$$
S4653 L-Ornithine.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,529)
2529

>  <Formula> (2,529)
C5H12N2O2

>  <MolWeight> (2,529)
132.16098

>  <Item Name> (2,529)
L-Ornithine

>  <Catalog Number> (2,529)
S4653

>  <Synonyms> (2,529)
(S)-2,5-Diaminopentanoic acid

>  <Target> (2,529)
Others

>  <Form> (2,529)
Free Base

>  <URL> (2,529)
http://www.selleckchem.com/products/l-ornithine.html

>  <CAS Number> (2,529)
70-26-8

>  <ALogP> (2,529)
-3.697

>  <HBA_Count> (2,529)
1

>  <HBD_Count> (2,529)
2

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4

>  <Name> (2,529)
S4653 L-Ornithine.cdx

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/08181710342D

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 14 20  1  0  0  0  0
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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,530)
2530

>  <Formula> (2,530)
C14H12O6S

>  <MolWeight> (2,530)
308.30648

>  <Item Name> (2,530)
Sulisobenzone

>  <Catalog Number> (2,530)
S4652

>  <Synonyms> (2,530)
Benzophenone-4, Sungard

>  <Target> (2,530)
Others

>  <Form> (2,530)
Free Base

>  <URL> (2,530)
http://www.selleckchem.com/products/sulisobenzone.html

>  <CAS Number> (2,530)
4065-45-6

>  <ALogP> (2,530)
2.308

>  <HBA_Count> (2,530)
2

>  <HBD_Count> (2,530)
1

>  <Num_RotatableBonds> (2,530)
4

>  <Name> (2,530)
S4652 Sulisobenzone.cdx

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,531)
2531

>  <Formula> (2,531)
C32H35ClN18O10S6

>  <MolWeight> (2,531)
1059.5779

>  <Item Name> (2,531)
Cefmenoxime hydrochloride

>  <Catalog Number> (2,531)
S4647

>  <Synonyms> (2,531)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (2,531)
Antifection

>  <Form> (2,531)
hydrochloride

>  <URL> (2,531)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

>  <CAS Number> (2,531)
75738-58-8

>  <ALogP> (2,531)
-1.031

>  <HBA_Count> (2,531)
18

>  <HBD_Count> (2,531)
4

>  <Num_RotatableBonds> (2,531)
16

>  <Name> (2,531)
S4647 Cefmenoxime hydrochloride.cdx

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,532)
2532

>  <Formula> (2,532)
C20H37NaO7S

>  <MolWeight> (2,532)
444.55835

>  <Item Name> (2,532)
Docusate Sodium

>  <Catalog Number> (2,532)
S4588

>  <Synonyms> (2,532)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (2,532)
Opioid Receptor

>  <Form> (2,532)
sodium salt

>  <URL> (2,532)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (2,532)
577-11-7

>  <ALogP> (2,532)
3.172

>  <HBA_Count> (2,532)
4

>  <HBD_Count> (2,532)
0

>  <Num_RotatableBonds> (2,532)
18

>  <Name> (2,532)
S4588 Docusate (Sodium).cdx

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/08181710342D

  6  6  0  0  0  0  0  0  0  0999 V2000
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    2.7778    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,533)
2533

>  <Formula> (2,533)
C4H6N2

>  <MolWeight> (2,533)
82.10384

>  <Item Name> (2,533)
Fomepizole (Antizol)

>  <Catalog Number> (2,533)
S1717

>  <Synonyms> (2,533)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (2,533)
5-alpha Reductase

>  <Form> (2,533)
Free Base

>  <URL> (2,533)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (2,533)
7554-65-6

>  <ALogP> (2,533)
0.76

>  <HBA_Count> (2,533)
1

>  <HBD_Count> (2,533)
1

>  <Num_RotatableBonds> (2,533)
0

>  <Name> (2,533)
FOMEPIZOLE (fomepizole).cdx

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/08181710342D

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>  <Formula> (2,534)
C17H16N2O3

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296.32054

>  <Item Name> (2,534)
Eslicarbazepine Acetate

>  <Catalog Number> (2,534)
S4657

>  <Synonyms> (2,534)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (2,534)
Others

>  <Form> (2,534)
Free Base

>  <URL> (2,534)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

>  <CAS Number> (2,534)
236395-14-5

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>  <Name> (2,534)
S4657 Eslicarbazepine Acetate.cdx

$$$$
S4650 Atipamezole.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,535)
2535

>  <Formula> (2,535)
C14H16N2

>  <MolWeight> (2,535)
212.29024

>  <Item Name> (2,535)
Atipamezole

>  <Catalog Number> (2,535)
S4650

>  <Synonyms> (2,535)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (2,535)
Adrenergic Receptor

>  <Form> (2,535)
Free Base

>  <URL> (2,535)
http://www.selleckchem.com/products/atipamezole.html

>  <CAS Number> (2,535)
104054-27-5

>  <ALogP> (2,535)
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1

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>  <Name> (2,535)
S4650 Atipamezole.cdx

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/08181710342D

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2536

>  <Formula> (2,536)
C14H17ClN2

>  <MolWeight> (2,536)
248.75118

>  <Item Name> (2,536)
Atipamezole hydrochloride

>  <Catalog Number> (2,536)
S4649

>  <Synonyms> (2,536)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (2,536)
Adrenergic Receptor

>  <Form> (2,536)
hydrochloride

>  <URL> (2,536)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

>  <CAS Number> (2,536)
104075-48-1

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3.531

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1

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2

>  <Name> (2,536)
S4649 Atipamezole hydrochloride.cdx

$$$$
S4645 Armodafinil.cdx
csChFnd80/08181710342D

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2537

>  <Formula> (2,537)
C15H15NO2S

>  <MolWeight> (2,537)
273.3501

>  <Item Name> (2,537)
Armodafinil

>  <Catalog Number> (2,537)
S4645

>  <Synonyms> (2,537)
CEP-10953, CRL 40982, Armodafinil

>  <Target> (2,537)
GABA Receptor

>  <Form> (2,537)
Free Base

>  <URL> (2,537)
http://www.selleckchem.com/products/armodafinil.html

>  <CAS Number> (2,537)
112111-43-0

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1

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>  <Name> (2,537)
S4645 Armodafinil.cdx

$$$$
S4644 Zolpidem.cdx
csChFnd80/08181710342D

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2538

>  <Formula> (2,538)
C19H21N3O

>  <MolWeight> (2,538)
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>  <Item Name> (2,538)
Zolpidem

>  <Catalog Number> (2,538)
S4644

>  <Synonyms> (2,538)
Ambien, Zolpidemum, Lorex

>  <Target> (2,538)
GABA Receptor

>  <Form> (2,538)
Free Base

>  <URL> (2,538)
http://www.selleckchem.com/products/zolpidem.html

>  <CAS Number> (2,538)
82626-48-0

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>  <Name> (2,538)
S4644 Zolpidem.cdx

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,539)
2539

>  <Formula> (2,539)
C17H16FN6O6P

>  <MolWeight> (2,539)
450.3177042

>  <Item Name> (2,539)
Tedizolid Phosphate

>  <Catalog Number> (2,539)
S4641

>  <Synonyms> (2,539)
TR-701FA

>  <Target> (2,539)
Antifection

>  <Form> (2,539)
Free Base

>  <URL> (2,539)
http://www.selleckchem.com/products/tedizolid-phosphate.html

>  <CAS Number> (2,539)
856867-55-5

>  <ALogP> (2,539)
1.712

>  <HBA_Count> (2,539)
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>  <HBD_Count> (2,539)
0

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>  <Name> (2,539)
S4641 Tedizolid Phosphate.cdx

$$$$
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csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,540)
2540

>  <Formula> (2,540)
C10H9N4NaO2S

>  <MolWeight> (2,540)
272.25883

>  <Item Name> (2,540)
Sodium sulfadiazine

>  <Catalog Number> (2,540)
S4634

>  <Synonyms> (2,540)
Sulfadiazin-natrium

>  <Target> (2,540)
Antifection

>  <Form> (2,540)
Sodium salt

>  <URL> (2,540)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

>  <CAS Number> (2,540)
547-32-0

>  <ALogP> (2,540)
0.417

>  <HBA_Count> (2,540)
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>  <HBD_Count> (2,540)
1

>  <Num_RotatableBonds> (2,540)
3

>  <Name> (2,540)
S4634 SULFADIAZINE SODIUM.cdx

$$$$
S4606 Glutathione.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,541)
2541

>  <Formula> (2,541)
C10H17N3O6S

>  <MolWeight> (2,541)
307.32348

>  <Item Name> (2,541)
Glutathione

>  <Catalog Number> (2,541)
S4606

>  <Synonyms> (2,541)
Isethion, Glutathion, Tathion

>  <Target> (2,541)
Others

>  <Form> (2,541)
Free Base

>  <URL> (2,541)
http://www.selleckchem.com/products/glutathione.html

>  <CAS Number> (2,541)
70-18-8

>  <ALogP> (2,541)
-4.772

>  <HBA_Count> (2,541)
4

>  <HBD_Count> (2,541)
3

>  <Num_RotatableBonds> (2,541)
9

>  <Name> (2,541)
S4606 Glutathione.cdx

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/08181710342D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,542)
2542

>  <Formula> (2,542)
C2H5NO2

>  <MolWeight> (2,542)
75.0666

>  <Item Name> (2,542)
Acetohydroxamic acid

>  <Catalog Number> (2,542)
S4602

>  <Synonyms> (2,542)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

>  <Target> (2,542)
Antifection

>  <Form> (2,542)
Free Base

>  <URL> (2,542)
http://www.selleckchem.com/products/acetohydroxamic-acid.html

>  <CAS Number> (2,542)
546-88-3

>  <ALogP> (2,542)
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1

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0

>  <Name> (2,542)
S4602 Acetohydroxamic acid.cdx

$$$$
Triclosan.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,543)
2543

>  <Formula> (2,543)
C12H7Cl3O2

>  <MolWeight> (2,543)
289.54178

>  <Item Name> (2,543)
Triclosan

>  <Catalog Number> (2,543)
S4541

>  <Synonyms> (2,543)
Irgasan, Cloxifenolum

>  <Target> (2,543)
Antifection

>  <Form> (2,543)
Free Base

>  <URL> (2,543)
http://www.selleckchem.com/products/triclosan.html

>  <CAS Number> (2,543)
3380-34-5

>  <ALogP> (2,543)
5.141

>  <HBA_Count> (2,543)
1

>  <HBD_Count> (2,543)
1

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2

>  <Name> (2,543)
Triclosan.cdx

$$$$
IMR-1.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,544)
2544

>  <Formula> (2,544)
C15H15NO5S2

>  <MolWeight> (2,544)
353.4133

>  <Item Name> (2,544)
IMR-1

>  <Catalog Number> (2,544)
S8280

>  <Synonyms> (2,544)
N/A

>  <Target> (2,544)
Gamma-secretase

>  <Form> (2,544)
Free Base

>  <URL> (2,544)
http://www.selleckchem.com/products/imr-1.html

>  <CAS Number> (2,544)
310456-65-6

>  <ALogP> (2,544)
2.864

>  <HBA_Count> (2,544)
5

>  <HBD_Count> (2,544)
1

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7

>  <Name> (2,544)
IMR-1.cdx

$$$$
IQ-1.cdx
csChFnd80/08181710342D

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IQ-1.cdx

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$$$$
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S4562 Dehydrocholic acid.cdx

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S4550 Azelaic acid.cdx
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  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,549)
2549

>  <Formula> (2,549)
C9H16O4

>  <MolWeight> (2,549)
188.22094

>  <Item Name> (2,549)
Azelaic acid

>  <Catalog Number> (2,549)
S4550

>  <Synonyms> (2,549)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (2,549)
Antifection

>  <Form> (2,549)
Free Base

>  <URL> (2,549)
http://www.selleckchem.com/products/azelaic-acid.html

>  <CAS Number> (2,549)
123-99-9

>  <ALogP> (2,549)
1.921

>  <HBA_Count> (2,549)
2

>  <HBD_Count> (2,549)
0

>  <Num_RotatableBonds> (2,549)
8

>  <Name> (2,549)
S4550 Azelaic acid.cdx

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/08181710342D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8532    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6413    5.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0665    5.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    1.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  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  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,550)
2550

>  <Formula> (2,550)
C14H12O4

>  <MolWeight> (2,550)
244.24268

>  <Item Name> (2,550)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Catalog Number> (2,550)
S4607

>  <Synonyms> (2,550)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (2,550)
Others

>  <Form> (2,550)
Free Base

>  <URL> (2,550)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

>  <CAS Number> (2,550)
131-53-3

>  <ALogP> (2,550)
2.733

>  <HBA_Count> (2,550)
2

>  <HBD_Count> (2,550)
2

>  <Num_RotatableBonds> (2,550)
3

>  <Name> (2,550)
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx

$$$$
S4679 Terazosin.cdx
csChFnd80/08181710342D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    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
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  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
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,551)
2551

>  <Formula> (2,551)
C19H26ClN5O4

>  <MolWeight> (2,551)
423.89384

>  <Item Name> (2,551)
Terazosin HCl 

>  <Catalog Number> (2,551)
S4679

>  <Synonyms> (2,551)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (2,551)
Adrenergic Receptor

>  <Form> (2,551)
hydrochloride

>  <URL> (2,551)
http://www.selleckchem.com/products/terazosin.html

>  <CAS Number> (2,551)
63074-08-8

>  <ALogP> (2,551)
1.762

>  <HBA_Count> (2,551)
6

>  <HBD_Count> (2,551)
1

>  <Num_RotatableBonds> (2,551)
4

>  <Name> (2,551)
S4679 Terazosin.cdx

$$$$
S4677 Fluoxymesterone.cdx
csChFnd80/08181710342D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.9169    2.8062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1172    2.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7005    2.0948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9169    4.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5750    1.4589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    2.8062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1172    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    4.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    4.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6850    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6850    4.6425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7554    3.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077    1.4143    0.0000 H   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  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 11 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  2  0  0  0  0
 13 25  1  1  0  0  0
  6 26  1  6  0  0  0
M  END
>  <Mol_ID> (2,552)
2552

>  <Formula> (2,552)
C20H29FO3

>  <MolWeight> (2,552)
336.4408632

>  <Item Name> (2,552)
Fluoxymesterone

>  <Catalog Number> (2,552)
S4677

>  <Synonyms> (2,552)
Halotestin, Fluoximesterone, Testoral, Ora-Testryl

>  <Target> (2,552)
Androgen Receptor

>  <Form> (2,552)
Free Base

>  <URL> (2,552)
http://www.selleckchem.com/products/fluoxymesterone.html

>  <CAS Number> (2,552)
76-43-7

>  <ALogP> (2,552)
2.637

>  <HBA_Count> (2,552)
1

>  <HBD_Count> (2,552)
1

>  <Num_RotatableBonds> (2,552)
0

>  <Name> (2,552)
S4677 Fluoxymesterone.cdx

$$$$
S4675 Tiagabine.cdx
csChFnd80/08181710342D

 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
    4.6469    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8551    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3031    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7931    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0013    1.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  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
  5 10  1  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
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,553)
2553

>  <Formula> (2,553)
C20H25NO2S2

>  <MolWeight> (2,553)
375.548

>  <Item Name> (2,553)
Tiagabine

>  <Catalog Number> (2,553)
S4675

>  <Synonyms> (2,553)
Gabitril, NO050328, NO328, TGB

>  <Target> (2,553)
GABA Receptor

>  <Form> (2,553)
Free Base

>  <URL> (2,553)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (2,553)
115103-54-3

>  <ALogP> (2,553)
2.252

>  <HBA_Count> (2,553)
1

>  <HBD_Count> (2,553)
0

>  <Num_RotatableBonds> (2,553)
6

>  <Name> (2,553)
S4675 Tiagabine.cdx

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/08181710342D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3847    4.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5081    3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    5.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1381    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0153    6.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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S4674 Hydroxyprogesterone caproate.cdx

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Revatio, UK-92480, Viagra

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PDE

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S4684 Sildenafil.cdx

$$$$
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Sildenafil Mesylate

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N/A

>  <Target> (2,556)
PDE

>  <Form> (2,556)
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>  <URL> (2,556)
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S4683 Sildenafil Mesylate.cdx

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Guanfacine Hydrochloride

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5-HT Receptor

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hydrochloride

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29110-48-3

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S4693 Guanfacine Hydrochloride.cdx

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    6.0981    5.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  6  2  0  0  0  0
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 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,558)
2558

>  <Formula> (2,558)
C14H12O3

>  <MolWeight> (2,558)
228.24328

>  <Item Name> (2,558)
Oxybenzone

>  <Catalog Number> (2,558)
S4691

>  <Synonyms> (2,558)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (2,558)
Others

>  <Form> (2,558)
Free Base

>  <URL> (2,558)
http://www.selleckchem.com/products/oxybenzone.html

>  <CAS Number> (2,558)
131-57-7

>  <ALogP> (2,558)
2.975

>  <HBA_Count> (2,558)
2

>  <HBD_Count> (2,558)
1

>  <Num_RotatableBonds> (2,558)
3

>  <Name> (2,558)
S4691 Oxybenzone.cdx

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/08181710342D

 35 31  0  0  0  0  0  0  0  0999 V2000
   15.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4740    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.3823    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   18.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.5241    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
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 18 22  2  0  0  0  0
 21 23  2  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
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,559)
2559

>  <Formula> (2,559)
C20H29N2NaO11S

>  <MolWeight> (2,559)
528.50583

>  <Item Name> (2,559)
Sivelestat sodium

>  <Catalog Number> (2,559)
S4666

>  <Synonyms> (2,559)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (2,559)
Serine Protease

>  <Form> (2,559)
Sodium salt tetrahydrate

>  <URL> (2,559)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (2,559)
201677-61-4

>  <ALogP> (2,559)
0.018

>  <HBA_Count> (2,559)
5

>  <HBD_Count> (2,559)
2

>  <Num_RotatableBonds> (2,559)
9

>  <Name> (2,559)
S4666 Sivelestat sodium.cdx

$$$$
S4664 Molsidomine.cdx
csChFnd80/08181710342D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.2567    1.9958    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5789    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8477    3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713    4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.3475    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.2258    3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0527    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  1  0  0  0  0
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  3  7  2  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 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
M  END
>  <Mol_ID> (2,560)
2560

>  <Formula> (2,560)
C9H14N4O4

>  <MolWeight> (2,560)
242.23186

>  <Item Name> (2,560)
Molsidomine

>  <Catalog Number> (2,560)
S4664

>  <Synonyms> (2,560)
SIN-10, Corvaton, Morsydomine

>  <Target> (2,560)
Others

>  <Form> (2,560)
inner salt

>  <URL> (2,560)
http://www.selleckchem.com/products/molsidomine.html

>  <CAS Number> (2,560)
25717-80-0

>  <ALogP> (2,560)
0.42

>  <HBA_Count> (2,560)
5

>  <HBD_Count> (2,560)
0

>  <Num_RotatableBonds> (2,560)
4

>  <Name> (2,560)
S4664 Molsidomine.cdx

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/08181710342D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  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
  5 10  1  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
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,561)
2561

>  <Formula> (2,561)
C20H26ClNO2S2

>  <MolWeight> (2,561)
412.00894

>  <Item Name> (2,561)
Tiagabine hydrochloride

>  <Catalog Number> (2,561)
S4661

>  <Synonyms> (2,561)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (2,561)
GABA Receptor

>  <Form> (2,561)
hydrochloride

>  <URL> (2,561)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (2,561)
145821-59-6

>  <ALogP> (2,561)
2.634

>  <HBA_Count> (2,561)
1

>  <HBD_Count> (2,561)
0

>  <Num_RotatableBonds> (2,561)
6

>  <Name> (2,561)
S4661 Tiagabine (hydrochloride).cdx

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/08181710342D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2480    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  7 13  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,562)
2562

>  <Formula> (2,562)
C19H28BrNO3

>  <MolWeight> (2,562)
398.33452

>  <Item Name> (2,562)
Glycopyrrolate

>  <Catalog Number> (2,562)
S4660

>  <Synonyms> (2,562)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (2,562)
AChR

>  <Form> (2,562)
bromide

>  <URL> (2,562)
http://www.selleckchem.com/products/glycopyrrolate.html

>  <CAS Number> (2,562)
596-51-0

>  <ALogP> (2,562)
-0.961

>  <HBA_Count> (2,562)
2

>  <HBD_Count> (2,562)
0

>  <Num_RotatableBonds> (2,562)
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>  <Name> (2,562)
S4660 Glycopyrrolate.cdx

$$$$
S4659 Nandrolone.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,563)
2563

>  <Formula> (2,563)
C18H26O2

>  <MolWeight> (2,563)
274.39784

>  <Item Name> (2,563)
Nandrolone

>  <Catalog Number> (2,563)
S4659

>  <Synonyms> (2,563)
Nandrolone, 19-Norandrostenolone, Norandrostenolone, Menidrabol, Nandrolon, Oestrenolon

>  <Target> (2,563)
Others

>  <Form> (2,563)
Free Base

>  <URL> (2,563)
http://www.selleckchem.com/products/nandrolone.html

>  <CAS Number> (2,563)
434-22-0

>  <ALogP> (2,563)
3.267

>  <HBA_Count> (2,563)
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>  <HBD_Count> (2,563)
1

>  <Num_RotatableBonds> (2,563)
0

>  <Name> (2,563)
S4659 Nandrolone.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,564)
2564

>  <Formula> (2,564)
C20H26N2O2

>  <MolWeight> (2,564)
326.43264

>  <Item Name> (2,564)
Hydroquinidine

>  <Catalog Number> (2,564)
S4658

>  <Synonyms> (2,564)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (2,564)
Others

>  <Form> (2,564)
Free Base

>  <URL> (2,564)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (2,564)
1435-55-8

>  <ALogP> (2,564)
3.124

>  <HBA_Count> (2,564)
2

>  <HBD_Count> (2,564)
1

>  <Num_RotatableBonds> (2,564)
4

>  <Name> (2,564)
S4658 Hydroquinidine.cdx

$$$$
S4655 Sulpiride.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,565)
2565

>  <Formula> (2,565)
C15H23N3O4S

>  <MolWeight> (2,565)
341.42582

>  <Item Name> (2,565)
Sulpiride

>  <Catalog Number> (2,565)
S4655

>  <Synonyms> (2,565)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (2,565)
Dopamine Receptor

>  <Form> (2,565)
Free Base

>  <URL> (2,565)
http://www.selleckchem.com/products/sulpiride.html

>  <CAS Number> (2,565)
15676-16-1

>  <ALogP> (2,565)
0.704

>  <HBA_Count> (2,565)
4

>  <HBD_Count> (2,565)
2

>  <Num_RotatableBonds> (2,565)
6

>  <Name> (2,565)
S4655 Sulpiride.cdx

$$$$
S4651 Etoricoxib.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,566)
2566

>  <Formula> (2,566)
C18H15ClN2O2S

>  <MolWeight> (2,566)
358.8419

>  <Item Name> (2,566)
Etoricoxib

>  <Catalog Number> (2,566)
S4651

>  <Synonyms> (2,566)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (2,566)
COX

>  <Form> (2,566)
Free  Base

>  <URL> (2,566)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (2,566)
202409-33-4

>  <ALogP> (2,566)
3.467

>  <HBA_Count> (2,566)
4

>  <HBD_Count> (2,566)
0

>  <Num_RotatableBonds> (2,566)
3

>  <Name> (2,566)
S4651 Etoricoxib.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,567)
2567

>  <Formula> (2,567)
C20H26N2O2

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326.43264

>  <Item Name> (2,567)
Dantrolene sodium hemiheptahydrate

>  <Catalog Number> (2,567)
S4648

>  <Synonyms> (2,567)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (2,567)
Calcium Channel

>  <Form> (2,567)
Sodium salt hemiheptahydrate

>  <URL> (2,567)
http://www.selleckchem.com/products/dantrolene-sodium.html

>  <CAS Number> (2,567)
24868-20-0

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3.124

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2

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1

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4

>  <Name> (2,567)
S4658 Hydroquinidine.cdx

$$$$
S4646 Ciclesonide.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,568)
2568

>  <Formula> (2,568)
C32H44O7

>  <MolWeight> (2,568)
540.68756

>  <Item Name> (2,568)
Ciclesonide

>  <Catalog Number> (2,568)
S4646

>  <Synonyms> (2,568)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (2,568)
Others

>  <Form> (2,568)
Free Base

>  <URL> (2,568)
http://www.selleckchem.com/products/ciclesonide.html

>  <CAS Number> (2,568)
126544-47-6

>  <ALogP> (2,568)
4.696

>  <HBA_Count> (2,568)
6

>  <HBD_Count> (2,568)
1

>  <Num_RotatableBonds> (2,568)
6

>  <Name> (2,568)
S4646 Ciclesonide.cdx

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,569)
2569

>  <Formula> (2,569)
C20H21ClFNO3S

>  <MolWeight> (2,569)
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>  <Item Name> (2,569)
Prasugrel Hydrochloride

>  <Catalog Number> (2,569)
S4637

>  <Synonyms> (2,569)
Prasugrel HCl, LY 640315

>  <Target> (2,569)
P2 Receptor

>  <Form> (2,569)
hydrochloride

>  <URL> (2,569)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (2,569)
389574-19-0

>  <ALogP> (2,569)
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>  <Name> (2,569)
S4637 Prasugrel Hydrochloride.cdx

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,570)
2570

>  <Formula> (2,570)
C22H34N6O16S4

>  <MolWeight> (2,570)
766.79596

>  <Item Name> (2,570)
Ademetionine disulfate tosylate

>  <Catalog Number> (2,570)
S4515

>  <Synonyms> (2,570)
N/A

>  <Target> (2,570)
Others

>  <Form> (2,570)
Disulfate tosylate

>  <URL> (2,570)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

>  <CAS Number> (2,570)
97540-22-2

>  <ALogP> (2,570)
-2.814

>  <HBA_Count> (2,570)
4

>  <HBD_Count> (2,570)
4

>  <Num_RotatableBonds> (2,570)
8

>  <Name> (2,570)
s4515 Ademetionine Ademetionine disulfate tosylate.cdx

$$$$
S4695 D panthenol.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,571)
2571

>  <Formula> (2,571)
C9H19NO4

>  <MolWeight> (2,571)
205.25146

>  <Item Name> (2,571)
D panthenol

>  <Catalog Number> (2,571)
S4695

>  <Synonyms> (2,571)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (2,571)
Vitamin

>  <Form> (2,571)
Free Base

>  <URL> (2,571)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (2,571)
81-13-0

>  <ALogP> (2,571)
-1.266

>  <HBA_Count> (2,571)
1

>  <HBD_Count> (2,571)
4

>  <Num_RotatableBonds> (2,571)
6

>  <Name> (2,571)
S4695 D panthenol.cdx

$$$$
S4682 Loxoprofen.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,572)
2572

>  <Formula> (2,572)
C15H18O3

>  <MolWeight> (2,572)
246.30162

>  <Item Name> (2,572)
Loxoprofen

>  <Catalog Number> (2,572)
S4682

>  <Synonyms> (2,572)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (2,572)
COX

>  <Form> (2,572)
Free Base

>  <URL> (2,572)
http://www.selleckchem.com/products/loxoprofen.html

>  <CAS Number> (2,572)
68767-14-6

>  <ALogP> (2,572)
2.936

>  <HBA_Count> (2,572)
2

>  <HBD_Count> (2,572)
0

>  <Num_RotatableBonds> (2,572)
4

>  <Name> (2,572)
S4682 Loxoprofen.cdx

$$$$
S4680 Protirelin.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,573)
2573

>  <Formula> (2,573)
C16H22N6O4

>  <MolWeight> (2,573)
362.38368

>  <Item Name> (2,573)
Protirelin

>  <Catalog Number> (2,573)
S4680

>  <Synonyms> (2,573)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (2,573)
Others

>  <Form> (2,573)
Free Base

>  <URL> (2,573)
http://www.selleckchem.com/products/protirelin.html

>  <CAS Number> (2,573)
24305-27-9

>  <ALogP> (2,573)
-2.391

>  <HBA_Count> (2,573)
5

>  <HBD_Count> (2,573)
4

>  <Num_RotatableBonds> (2,573)
6

>  <Name> (2,573)
S4680 Protirelin.cdx

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,574)
2574

>  <Formula> (2,574)
C18H20N3NaO3S

>  <MolWeight> (2,574)
381.42447

>  <Item Name> (2,574)
Rebeprazole sodium

>  <Catalog Number> (2,574)
S4665

>  <Synonyms> (2,574)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (2,574)
Proton Pump

>  <Form> (2,574)
sodium salt

>  <URL> (2,574)
http://www.selleckchem.com/products/rebeprazole-sodium.html

>  <CAS Number> (2,574)
117976-90-6

>  <ALogP> (2,574)
2.47

>  <HBA_Count> (2,574)
5

>  <HBD_Count> (2,574)
0

>  <Num_RotatableBonds> (2,574)
8

>  <Name> (2,574)
S4665 Rebeprazole sodium.cdx

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,575)
2575

>  <Formula> (2,575)
C31H47NaO6

>  <MolWeight> (2,575)
538.69105

>  <Item Name> (2,575)
Fusidate Sodium

>  <Catalog Number> (2,575)
S4663

>  <Synonyms> (2,575)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (2,575)
Antifection

>  <Form> (2,575)
sodium salt

>  <URL> (2,575)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (2,575)
751-94-0

>  <ALogP> (2,575)
3.623

>  <HBA_Count> (2,575)
2

>  <HBD_Count> (2,575)
2

>  <Num_RotatableBonds> (2,575)
6

>  <Name> (2,575)
S4663 Fusidate Sodium.cdx

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,576)
2576

>  <Formula> (2,576)
C9H5ClINO

>  <MolWeight> (2,576)
305.49957

>  <Item Name> (2,576)
Clioquinol

>  <Catalog Number> (2,576)
S4601

>  <Synonyms> (2,576)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (2,576)
Antifection

>  <Form> (2,576)
Free Base

>  <URL> (2,576)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (2,576)
130-26-7

>  <ALogP> (2,576)
3.016

>  <HBA_Count> (2,576)
1

>  <HBD_Count> (2,576)
1

>  <Num_RotatableBonds> (2,576)
0

>  <Name> (2,576)
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx

$$$$
S4685 Efavirenz.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,577)
2577

>  <Formula> (2,577)
C14H9ClF3NO2

>  <MolWeight> (2,577)
315.6749696

>  <Item Name> (2,577)
Efavirenz

>  <Catalog Number> (2,577)
S4685

>  <Synonyms> (2,577)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (2,577)
Reverse Transcriptase

>  <Form> (2,577)
Free Base

>  <URL> (2,577)
http://www.selleckchem.com/products/efavirenz.html

>  <CAS Number> (2,577)
154598-52-4

>  <ALogP> (2,577)
4.381

>  <HBA_Count> (2,577)
2

>  <HBD_Count> (2,577)
1

>  <Num_RotatableBonds> (2,577)
3

>  <Name> (2,577)
S4685 Efavirenz.cdx

$$$$
TRx0237 (LMTX).cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,578)
2578

>  <Formula> (2,578)
C18H27N3O6S3

>  <MolWeight> (2,578)
477.61848

>  <Item Name> (2,578)
TRx 0237 (LMTX?) mesylate

>  <Catalog Number> (2,578)
S7762

>  <Synonyms> (2,578)
N/A

>  <Target> (2,578)
Microtubule Associated

>  <Form> (2,578)
Dimesylate

>  <URL> (2,578)
http://www.selleckchem.com/products/trx0237-lmtx.html

>  <CAS Number> (2,578)
1236208-20-0

>  <ALogP> (2,578)
-4.637

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0

>  <HBD_Count> (2,578)
1

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>  <Name> (2,578)
TRx0237 (LMTX).cdx

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,579)
2579

>  <Formula> (2,579)
C20H23ClN2O5

>  <MolWeight> (2,579)
406.86002

>  <Item Name> (2,579)
arbinoxaMine Maleate

>  <Catalog Number> (2,579)
S4696

>  <Synonyms> (2,579)
N/A

>  <Target> (2,579)
Histamine Receptor

>  <Form> (2,579)
maleate

>  <URL> (2,579)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

>  <CAS Number> (2,579)
3505-38-2

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S4696 ArbinoxaMine Maleate.cdx

$$$$
S4688 Perampanel.cdx
csChFnd80/08181710342D

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C23H15N3O

>  <MolWeight> (2,580)
349.3847

>  <Item Name> (2,580)
Perampanel

>  <Catalog Number> (2,580)
S4688

>  <Synonyms> (2,580)
Fycompa

>  <Target> (2,580)
GluR

>  <Form> (2,580)
Free Base

>  <URL> (2,580)
http://www.selleckchem.com/products/perampanel.html

>  <CAS Number> (2,580)
380917-97-5

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>  <Name> (2,580)
S4688 Perampanel.cdx

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,581)
2581

>  <Formula> (2,581)
C9H12ClNO2

>  <MolWeight> (2,581)
201.65008

>  <Item Name> (2,581)
Benzocaine hydrochloride

>  <Catalog Number> (2,581)
S4669

>  <Synonyms> (2,581)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (2,581)
Sodium Channel

>  <Form> (2,581)
hydrochloride

>  <URL> (2,581)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

>  <CAS Number> (2,581)
23239-88-5

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S4669 Benzocaine hydrochloride.cdx

$$$$
S4668 Procaine.cdx
csChFnd80/08181710342D

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2582

>  <Formula> (2,582)
C13H20N2O2

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236.3101

>  <Item Name> (2,582)
Procaine

>  <Catalog Number> (2,582)
S4668

>  <Synonyms> (2,582)
Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

>  <Target> (2,582)
Sodium Channel

>  <Form> (2,582)
Free Base

>  <URL> (2,582)
http://www.selleckchem.com/products/procaine.html

>  <CAS Number> (2,582)
59-46-1

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S4668 Procaine.cdx

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/08181710342D

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2583

>  <Formula> (2,583)
C14H23ClN2O

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270.79822

>  <Item Name> (2,583)
Lidocaine hydrochloride

>  <Catalog Number> (2,583)
S4667

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Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (2,583)
Others

>  <Form> (2,583)
hydrochloride

>  <URL> (2,583)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

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73-78-9

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>  <Name> (2,583)
S4667 Lidocaine hydrochloride.cdx

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/08181710342D

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2584

>  <Formula> (2,584)
C19H27NO3

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>  <Item Name> (2,584)
Tetrabenazine (Nitoman, Xenazine)

>  <Catalog Number> (2,584)
S1789

>  <Synonyms> (2,584)
N/A

>  <Target> (2,584)
5-alpha Reductase

>  <Form> (2,584)
Free Base

>  <URL> (2,584)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

>  <CAS Number> (2,584)
58-46-8

>  <ALogP> (2,584)
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XENAZINE (tetrabenazine).cdx

$$$$
S4690 Vitamin E.cdx
csChFnd80/08181710342D

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   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,585)
2585

>  <Formula> (2,585)
C29H50O2

>  <MolWeight> (2,585)
430.7061

>  <Item Name> (2,585)
Vitamin E

>  <Catalog Number> (2,585)
S4686

>  <Synonyms> (2,585)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (2,585)
COX,VEGFR

>  <Form> (2,585)
Free Base

>  <URL> (2,585)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (2,585)
59-02-9

>  <ALogP> (2,585)
10.44

>  <HBA_Count> (2,585)
1

>  <HBD_Count> (2,585)
1

>  <Num_RotatableBonds> (2,585)
12

>  <Name> (2,585)
S4690 Vitamin E.cdx

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/08181710342D

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  9 32  1  6  0  0  0
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M  END
>  <Mol_ID> (2,586)
2586

>  <Formula> (2,586)
C24H40O4

>  <MolWeight> (2,586)
392.572

>  <Item Name> (2,586)
Deoxycholic acid

>  <Catalog Number> (2,586)
S4689

>  <Synonyms> (2,586)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (2,586)
Others

>  <Form> (2,586)
Free Base

>  <URL> (2,586)
http://www.selleckchem.com/products/deoxycholic-acid.html

>  <CAS Number> (2,586)
83-44-3

>  <ALogP> (2,586)
4.082

>  <HBA_Count> (2,586)
1

>  <HBD_Count> (2,586)
2

>  <Num_RotatableBonds> (2,586)
4

>  <Name> (2,586)
S4689 Deoxycholic acid.cdx

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/08181710342D

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    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  8 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> (2,587)
2587

>  <Formula> (2,587)
C18H27N3O3

>  <MolWeight> (2,587)
333.42528

>  <Item Name> (2,587)
Saxagliptin hydrate

>  <Catalog Number> (2,587)
S4697

>  <Synonyms> (2,587)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (2,587)
DPP-4

>  <Form> (2,587)
hydrate

>  <URL> (2,587)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (2,587)
945667-22-1

>  <ALogP> (2,587)
0.068

>  <HBA_Count> (2,587)
1

>  <HBD_Count> (2,587)
1

>  <Num_RotatableBonds> (2,587)
2

>  <Name> (2,587)
S4697 Saxagliptin hydrate.cdx

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/08181710342D

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 18 13  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (2,588)
2588

>  <Formula> (2,588)
C22H30N6ORS

>  <MolWeight> (2,588)
426.5782

>  <Item Name> (2,588)
Teneligliptin hydrobromide

>  <Catalog Number> (2,588)
S4636

>  <Synonyms> (2,588)
Teneligliptin hydrobromide anhydrous

>  <Target> (2,588)
DPP-4

>  <Form> (2,588)
hydrobromide

>  <URL> (2,588)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (2,588)
906093-29-6

>  <ALogP> (2,588)
2.645

>  <HBA_Count> (2,588)
2

>  <HBD_Count> (2,588)
1

>  <Num_RotatableBonds> (2,588)
4

>  <Name> (2,588)
S4636 Teneligliptin hydrobromide.cdx

$$$$
S4671 Cefradine.cdx
csChFnd80/08181710342D

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Cephradine, Sefril, Anspor, Cephradin, Velosef

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Antifection

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Free Base

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38821-53-3

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S4671 Cefradine.cdx

$$$$
CCF642.cdx
csChFnd80/08181710342D

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AC1LYELL

>  <Target> (2,590)
Thioredoxin

>  <Form> (2,590)
Free Base

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346640-08-2

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CCF642.cdx

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/08181710342D

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IDN-6556, PF 03491390, PF-03491390

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Caspase

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Free Base

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$$$$
Atazanavir.cdx
csChFnd80/08181710342D

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  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (2,592)
2592

>  <Formula> (2,592)
C38H52N6O7

>  <MolWeight> (2,592)
704.85548

>  <Item Name> (2,592)
Atazanavir

>  <Catalog Number> (2,592)
S4662

>  <Synonyms> (2,592)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (2,592)
HIV Protease

>  <Form> (2,592)
Free Base

>  <URL> (2,592)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (2,592)
198904-31-3

>  <ALogP> (2,592)
4.69

>  <HBA_Count> (2,592)
7

>  <HBD_Count> (2,592)
5

>  <Num_RotatableBonds> (2,592)
18

>  <Name> (2,592)
Atazanavir.cdx

$$$$
Kanamycin sulfate.cdx
csChFnd80/08181710342D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3284    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  1  0  0  0
  2 23  1  1  0  0  0
 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,593)
2593

>  <Formula> (2,593)
C18H38N4O15S

>  <MolWeight> (2,593)
582.57712

>  <Item Name> (2,593)
Kanamycin sulfate

>  <Catalog Number> (2,593)
S2315

>  <Synonyms> (2,593)
Kanamycin monosulfate

>  <Target> (2,593)
Antifection

>  <Form> (2,593)
sulfate

>  <URL> (2,593)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (2,593)
25389-94-0

>  <ALogP> (2,593)
-7.751

>  <HBA_Count> (2,593)
4

>  <HBD_Count> (2,593)
11

>  <Num_RotatableBonds> (2,593)
6

>  <Name> (2,593)
Kanamycin sulfate.cdx

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/08181710342D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,594)
2594

>  <Formula> (2,594)
C15H10O4

>  <MolWeight> (2,594)
254.2375

>  <Item Name> (2,594)
7,8-Dihydroxyflavone

>  <Catalog Number> (2,594)
S8319

>  <Synonyms> (2,594)
7,8-DHF

>  <Target> (2,594)
Trk receptor

>  <Form> (2,594)
Free Base

>  <URL> (2,594)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (2,594)
38183-03-8

>  <ALogP> (2,594)
2.652

>  <HBA_Count> (2,594)
2

>  <HBD_Count> (2,594)
2

>  <Num_RotatableBonds> (2,594)
1

>  <Name> (2,594)
7,8-Dihydroxyflavone.cdx

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/08181710342D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   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  1  0  0  0  0
  6  1  2  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  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  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
 23 24  1  0  0  0  0
 24 19  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
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,595)
2595

>  <Formula> (2,595)
C26H28N4O4S

>  <MolWeight> (2,595)
492.58992

>  <Item Name> (2,595)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (2,595)
S7625

>  <Synonyms> (2,595)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (2,595)
PARP

>  <Form> (2,595)
Tosylate

>  <URL> (2,595)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (2,595)
1038915-73-9

>  <ALogP> (2,595)
4.267

>  <HBA_Count> (2,595)
2

>  <HBD_Count> (2,595)
2

>  <Num_RotatableBonds> (2,595)
4

>  <Name> (2,595)
MK-4827(Niraparib) tosylate.cdx

$$$$
Polymyxin B sulphate.cdx
csChFnd80/08181710342D

 90 90  0  0  0  0  0  0  0  0999 V2000
   24.8282   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8182   12.5355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.2182   12.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081   11.5455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.5981   10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    9.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5880    8.1656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.5880    6.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4282   11.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383   10.5556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.2843   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8943   12.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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sulfate

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AChR

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AT-406.cdx
csChFnd80/08181710342D

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IAP

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AT-406.cdx

$$$$
Epoxomicin.cdx
csChFnd80/08181710342D

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Proteasome

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Tazobactam.cdx
csChFnd80/08181710342D

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$$$$
Tamsulosin hydrochloride.cdx
csChFnd80/08181710342D

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Imiquimod.cdx
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http://www.selleckchem.com/products/Ellagic-acid.html

>  <CAS Number> (2,624)
476-66-4

>  <ALogP> (2,624)
1.584

>  <Num_RotatableBonds> (2,624)
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>  <Name> (2,624)
Ellagic acid.cdx

$$$$
ofloxacin.cdx
csChFnd80/08181710342D

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C18H20FN3O4

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361.3675032

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Ofloxacin (Floxin)

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S1463

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DL-8280, HOE-280, Exocin, Flobacin, Floxin, Floxil, Monoflocet

>  <Target> (2,625)
Topoisomerase

>  <Form> (2,625)
Free Base

>  <URL> (2,625)
http://www.selleckchem.com/products/Ofloxacin(Floxin).html

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82419-36-1

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>  <Name> (2,625)
ofloxacin.cdx

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/08181710342D

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2626

>  <Formula> (2,626)
C25H28N6O

>  <MolWeight> (2,626)
428.52942

>  <Item Name> (2,626)
Irbesartan (Avapro)

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S1507

>  <Synonyms> (2,626)
BMS-186295, SR-47436

>  <Target> (2,626)
RAAS

>  <Form> (2,626)
Free Base

>  <URL> (2,626)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

>  <CAS Number> (2,626)
138402-11-6

>  <ALogP> (2,626)
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IRBESARTAN (irbesartan).cdx

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/08181710342D

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2627

>  <Formula> (2,627)
C16H18FN3O3

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319.3308232

>  <Item Name> (2,627)
Norfloxacin (Norxacin)

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S1509

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Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin

>  <Target> (2,627)
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Free Base

>  <URL> (2,627)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

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70458-96-7

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CHIBROXIN (norfloxacin).cdx

$$$$
Amikacin hydrate.cdx
csChFnd80/08181710342D

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M  END
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Amikacin hydrate

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N/A

>  <Target> (2,628)
Antifection

>  <Form> (2,628)
Hydrate

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1257517-67-1

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Amikacin hydrate.cdx

$$$$
ALENDRONATE SODIUM (alendronate sodium).cdx
csChFnd80/08181710342D

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>  <Formula> (2,629)
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Alendronate sodium trihydrate

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>  <Synonyms> (2,629)
N/A

>  <Target> (2,629)
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>  <Form> (2,629)
Sodium Salt

>  <URL> (2,629)
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>  <CAS Number> (2,629)
121268-17-5

>  <ALogP> (2,629)
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ALENDRONATE SODIUM (alendronate sodium).cdx

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,630)
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>  <Formula> (2,630)
C10H13NO4

>  <MolWeight> (2,630)
211.21452

>  <Item Name> (2,630)
Methyldopa (Aldomet)

>  <Catalog Number> (2,630)
S1642

>  <Synonyms> (2,630)
Aldoril

>  <Target> (2,630)
Others

>  <Form> (2,630)
Free Base

>  <URL> (2,630)
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>  <CAS Number> (2,630)
555-30-6

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-1.778

>  <Num_RotatableBonds> (2,630)
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>  <Name> (2,630)
ALDOMET (methyldopa).cdx

$$$$
DEMADEX (torsemide).cdx
csChFnd80/08181710342D

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M  END
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2631

>  <Formula> (2,631)
C16H20N4O3S

>  <MolWeight> (2,631)
348.42

>  <Item Name> (2,631)
Torsemide (Demadex)

>  <Catalog Number> (2,631)
S1698

>  <Synonyms> (2,631)
Demadex

>  <Target> (2,631)
Others

>  <Form> (2,631)
Free Base

>  <URL> (2,631)
http://www.selleckchem.com/products/Torsemide(Demadex).html

>  <CAS Number> (2,631)
56211-40-6

>  <ALogP> (2,631)
2.133

>  <Num_RotatableBonds> (2,631)
5

>  <Name> (2,631)
DEMADEX (torsemide).cdx

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/08181710342D

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2632

>  <Formula> (2,632)
C24H30O6

>  <MolWeight> (2,632)
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>  <Item Name> (2,632)
Eplerenone

>  <Catalog Number> (2,632)
S1707

>  <Synonyms> (2,632)
Inspra

>  <Target> (2,632)
Glucocorticoid Receptor

>  <Form> (2,632)
Free Base

>  <URL> (2,632)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

>  <CAS Number> (2,632)
107724-20-9

>  <ALogP> (2,632)
2.16

>  <Num_RotatableBonds> (2,632)
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>  <Name> (2,632)
EPLERENONE (eplerenone).cdx

$$$$
R 788.cdx
csChFnd80/08181710342D

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R935788 (Fostamatinib disodium)

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N/A

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Syk

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Sodium Salt

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1025687-58-4

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R 788.cdx

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3.cdx
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Taladegib (LY2940680)

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>  <Synonyms> (2,634)
N/A

>  <Target> (2,634)
Hedgehog, Smoothened

>  <Form> (2,634)
Free Base

>  <URL> (2,634)
http://www.selleckchem.com/products/ly2940680.html

>  <CAS Number> (2,634)
1258861-20-9

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3.cdx

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/08181710342D

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C25H29Cl3N2

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Meclizine dihydrochloride

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S1986

>  <Synonyms> (2,635)
N/A

>  <Target> (2,635)
Others

>  <Form> (2,635)
Dihydrochloride

>  <URL> (2,635)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

>  <CAS Number> (2,635)
1104-22-9

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Meclizine dihydrochloride.cdx

$$$$
Trazodone hydrochloride.cdx
csChFnd80/08181710342D

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>  <Formula> (2,636)
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Trazodone hydrochloride (Desyrel)

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S2582

>  <Synonyms> (2,636)
N/A

>  <Target> (2,636)
5-HT Receptor

>  <Form> (2,636)
Hydrochloride

>  <URL> (2,636)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

>  <CAS Number> (2,636)
25332-39-2

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Trazodone hydrochloride.cdx

$$$$
Enrofloxacin.cdx
csChFnd80/08181710342D

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Antifection

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Free Base

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93106-60-6

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csChFnd80/08181710342D

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Sarafloxacin HCl

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>  <Form> (2,638)
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>  <URL> (2,638)
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$$$$
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csChFnd80/08181710342D

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Vinpocetine (Cavinton)

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Sodium Channel

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Free Base

>  <URL> (2,639)
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>  <CAS Number> (2,639)
42971-09-5

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Vinpocetine.cdx

$$$$
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csChFnd80/08181710342D

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CP-945598 HCl

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>  <Synonyms> (2,640)
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>  <Target> (2,640)
Cannabinoid Receptor

>  <Form> (2,640)
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>  <URL> (2,640)
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>  <CAS Number> (2,640)
686347-12-6

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CP 945598 hydrochloride.cdx

$$$$
Chlortetracycline HCl.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,641)
2641

>  <Formula> (2,641)
C22H24Cl2N2O8

>  <MolWeight> (2,641)
515.34056

>  <Item Name> (2,641)
Chlortetracycline HCl

>  <Catalog Number> (2,641)
S4156

>  <Synonyms> (2,641)
N/A

>  <Target> (2,641)
Antifection

>  <Form> (2,641)
Hydrochloride

>  <URL> (2,641)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (2,641)
64-72-2

>  <ALogP> (2,641)
0.152

>  <Num_RotatableBonds> (2,641)
2

>  <Name> (2,641)
Chlortetracycline HCl.cdx

$$$$
Colistin sulfate.cdx
csChFnd80/08181710342D

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GlyT

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SB 271046 hydrochloride

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N/A

>  <Target> (2,648)
5-HT Receptor

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hydrochloride

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SB 271046 hydrochloride.cdx

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csChFnd80/08181710342D

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C18H12N4OS

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SCR7

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N/A

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DNA/RNA Synthesis

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Free Base

>  <URL> (2,649)
http://www.selleckchem.com/products/scr7.html

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1533426-72-0

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SCR7.cdx

$$$$
Imidapril hydrochloride.cdx
csChFnd80/08181710342D

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2650

>  <Formula> (2,650)
C20H28ClN3O6

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441.90582

>  <Item Name> (2,650)
Imidapril HCl

>  <Catalog Number> (2,650)
S2109

>  <Target> (2,650)
RAAS

>  <Form> (2,650)
Hydrochloride

>  <URL> (2,650)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (2,650)
89371-37-9

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>  <Name> (2,650)
Imidapril HCl

$$$$
PFI-2.cdx
csChFnd80/08181710342D

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C23H26ClF4N3O3S

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PFI-2 HCl

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>  <Target> (2,651)
Histone Methyltransferase

>  <Form> (2,651)
Hydrochloride

>  <URL> (2,651)
http://www.selleckchem.com/products/pfi-2.html

>  <CAS Number> (2,651)
1627676-59-8

>  <ALogP> (2,651)
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$$$$
S4678 Povidone iodine.cdx
csChFnd80/08181710342D

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2652

>  <Formula> (2,652)
C8H15NOR2

>  <MolWeight> (2,652)
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>  <Item Name> (2,652)
Povidone iodine

>  <Catalog Number> (2,652)
S4678

>  <Synonyms> (2,652)
Betadine, PVP iodine, PVP-I, Isodine

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Antifection

>  <Form> (2,652)
Free Base

>  <URL> (2,652)
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>  <CAS Number> (2,652)
25655-41-8

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0

$$$$
Tenovin-6.cdx
csChFnd80/08181710342D

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M  END
>  <Mol_ID> (2,653)
2653

>  <Formula> (2,653)
C25H34N4O2S

>  <MolWeight> (2,653)
454.62806

>  <Item Name> (2,653)
Tenovin-6

>  <Catalog Number> (2,653)
S4900

>  <Synonyms> (2,653)
N/A

>  <Target> (2,653)
p53,Sirtuin

>  <Form> (2,653)
Free Base

>  <URL> (2,653)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (2,653)
1011557-82-6

>  <ALogP> (2,653)
5.7

>  <HBA_Count> (2,653)
2

>  <HBD_Count> (2,653)
3

>  <Num_RotatableBonds> (2,653)
11

$$$$
Propafenone(Rytmonorm) HCl.cdx
csChFnd80/08181710342D

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    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> (2,654)
2654

>  <Formula> (2,654)
C21H28ClNO3

>  <MolWeight> (2,654)
377.90492

>  <Item Name> (2,654)
Propafenone HCl

>  <Catalog Number> (2,654)
S2500

>  <Synonyms> (2,654)
Rythmol SR, Rytmonorm

>  <Target> (2,654)
Sodium Channel

>  <Form> (2,654)
Hydrochloride

>  <URL> (2,654)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

>  <CAS Number> (2,654)
34183-22-7

>  <ALogP> (2,654)
3.673

>  <HBA_Count> (2,654)
2

>  <HBD_Count> (2,654)
2

>  <Num_RotatableBonds> (2,654)
11

$$$$
Vinblastine sulfate.cdx
csChFnd80/08181710342D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,655)
2655

>  <Formula> (2,655)
C46H60N4O13S

>  <MolWeight> (2,655)
909.0526

>  <Item Name> (2,655)
Vinblastine sulfate

>  <Catalog Number> (2,655)
S4505

>  <Synonyms> (2,655)
NSC49842

>  <Target> (2,655)
Microtubule Associated

>  <Form> (2,655)
Free Base

>  <URL> (2,655)
http://www.selleckchem.com/products/vinblastine-sulfate.html

>  <CAS Number> (2,655)
143-67-9

>  <ALogP> (2,655)
4.28

>  <HBA_Count> (2,655)
7

>  <HBD_Count> (2,655)
1

>  <Num_RotatableBonds> (2,655)
10

$$$$
Acetaminophen.cdx
csChFnd80/08181710342D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
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2656

>  <Formula> (2,656)
C8H9NO2

>  <MolWeight> (2,656)
151.16256

>  <Item Name> (2,656)
Acetaminophen

>  <Catalog Number> (2,656)
S1634

>  <Synonyms> (2,656)
N/A

>  <Target> (2,656)
COX

>  <Form> (2,656)
Free Base

>  <URL> (2,656)
http://www.selleck.cn/products/Acetaminophen(Tylenol).html

>  <CAS Number> (2,656)
103-90-2,16958-94-4

>  <ALogP> (2,656)
0.708

>  <HBA_Count> (2,656)
1

>  <HBD_Count> (2,656)
2

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1

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,657)
2657

>  <Formula> (2,657)
C28H32ClN3O8S

>  <MolWeight> (2,657)
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>  <Item Name> (2,657)
Prochlorperazine dimaleate salt

>  <Catalog Number> (2,657)
S4631

>  <Synonyms> (2,657)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (2,657)
Dopamine Receptor

>  <Form> (2,657)
dimaleate

>  <URL> (2,657)
http://www.selleckchem.com/products/prochlorperazine.html

>  <CAS Number> (2,657)
84-02-6

>  <ALogP> (2,657)
-1.295

>  <HBA_Count> (2,657)
4

>  <HBD_Count> (2,657)
0

>  <Num_RotatableBonds> (2,657)
8

$$$$
NS-187.cdx
csChFnd80/08181710342D

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>  <Mol_ID> (2,658)
2658

>  <Formula> (2,658)
C30H31F3N8O

>  <MolWeight> (2,658)
576.6153496

>  <Item Name> (2,658)
Bafetinib (INNO-406)

>  <Catalog Number> (2,658)
S1369

>  <Synonyms> (2,658)
NS-187

>  <Target> (2,658)
Abl,Lyn

>  <Form> (2,658)
Free Base

>  <URL> (2,658)
http://www.selleckchem.com/products/Bafetinib.html

>  <CAS Number> (2,658)
859212-16-1

>  <ALogP> (2,658)
4.197

>  <HBA_Count> (2,658)
5

>  <HBD_Count> (2,658)
2

>  <Num_RotatableBonds> (2,658)
9

>  <Name> (2,658)
Bafetinib.cdx

$$$$
