ABT-888(Veliparib).cdx
csChFnd80/03021816032D

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ABT-888 (Veliparib)

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S1004

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N/A

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PARP

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Free Base

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http://www.selleckchem.com/products/ABT-888.html

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912444-00-9

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0.986

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2

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$$$$
untitled.cdx
csChFnd80/03021816032D

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2

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C22H18N4OS

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386.46952

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Axitinib

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S1005

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AG 013736

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VEGFR, PDGFR, c-Kit

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Free Base

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319460-85-0

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4.492

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3

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2

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5

$$$$
untitled.cdx
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3

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Saracatinib (AZD0530)

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S1006

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N/A

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Src, Bcr-Abl

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Free Base

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http://www.selleckchem.com/products/AZD0530.html

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379231-04-6

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3.814

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7

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1

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8

$$$$
azd6244.cdx
csChFnd80/03021816032D

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4

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>  <Item Name> (4)
AZD6244 (Selumetinib)

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ARRY-142886

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MEK

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Free Base

>  <URL> (4)
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606143-52-6

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$$$$
untitled.cdx
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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C31H33N5O4

>  <MolWeight> (5)
539.62482

>  <Item Name> (5)
Nintedanib (BIBF 1120)

>  <Catalog Number> (5)
S1010

>  <Synonyms> (5)
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

>  <ALogP> (5)
2.965

>  <HBA_Count> (5)
4

>  <HBD_Count> (5)
2

>  <Num_RotatableBonds> (5)
8

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C26H29Cl2N5O3

>  <MolWeight> (6)
530.44616

>  <Item Name> (6)
Bosutinib (SKI-606)

>  <Catalog Number> (6)
S1014

>  <Synonyms> (6)
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

>  <HBA_Count> (6)
4

>  <HBD_Count> (6)
1

>  <Num_RotatableBonds> (6)
9

$$$$
untitled.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C25H27FN4O3

>  <MolWeight> (7)
450.5052832

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

>  <Catalog Number> (7)
S1017

>  <Synonyms> (7)
Recentin

>  <Target> (7)
VEGFR, Flt

>  <Form> (7)
Free Base

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

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

>  <ALogP> (7)
4.761

>  <HBA_Count> (7)
5

>  <HBD_Count> (7)
1

>  <Num_RotatableBonds> (7)
8

$$$$
CI1040.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (8)
8

>  <Formula> (8)
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>  <MolWeight> (8)
478.6595364

>  <Item Name> (8)
CI-1040 (PD184352)

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S1020

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N/A

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MEK

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Free Base

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

>  <CAS Number> (8)
212631-79-3

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4.907

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2

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2

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6

$$$$
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Src, Bcr-Abl, c-Kit

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302962-49-8

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untitled.cdx
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ZD-1839

>  <Target> (10)
EGFR

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$$$$
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Free Base

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923564-51-6

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10.495

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>  <Mol_ID> (12)
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S1002

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N/A

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Bcl-2 

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Free Base

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

>  <CAS Number> (12)
852808-04-9

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8.198

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3

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$$$$
untitled.cdx
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13

>  <Formula> (13)
C21H18FN5O

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>  <Item Name> (13)
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>  <Synonyms> (13)
AL-39324

>  <Target> (13)
PDGFR, VEGFR

>  <Form> (13)
Free Base

>  <URL> (13)
http://www.selleckchem.com/products/ABT-869.html

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796967-16-3

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3

$$$$
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>  <Mol_ID> (14)
14

>  <Formula> (14)
C43H42ClFN4O10S3

>  <MolWeight> (14)
925.4607832

>  <Item Name> (14)
Lapatinib (GW-572016) Ditosylate

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S1028

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GW-57201

>  <Target> (14)
EGFR, HER2

>  <Form> (14)
Ditosylat

>  <URL> (14)
http://www.selleckchem.com/products/Lapatinib-Ditosylate.html

>  <CAS Number> (14)
388082-77-7

>  <ALogP> (14)
9.339

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6

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2

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13

$$$$
untitled.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C13H13N3O3

>  <MolWeight> (15)
259.26062

>  <Item Name> (15)
Lenalidomide (CC-5013)

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S1029

>  <Synonyms> (15)
CC-5013

>  <Target> (15)
TNF-alpha

>  <Form> (15)
Free Base

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

>  <CAS Number> (15)
191732-72-6

>  <ALogP> (15)
-0.515

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3

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2

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1

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C22H29N5O9P2

>  <MolWeight> (16)
569.441282

>  <Item Name> (16)
Motesanib Diphosphate (AMG-706)

>  <Catalog Number> (16)
S1032

>  <Synonyms> (16)
AMG-706

>  <Target> (16)
VEGFR, PDGFR, c-Kit

>  <Form> (16)
Diphosphate

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

>  <CAS Number> (16)
857876-30-3

>  <ALogP> (16)
1.783

>  <HBA_Count> (16)
3

>  <HBD_Count> (16)
3

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5

$$$$
untitled.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (17)
17

>  <Formula> (17)
C28H22F3N7O

>  <MolWeight> (17)
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>  <Item Name> (17)
Nilotinib (AMN-107)

>  <Catalog Number> (17)
S1033

>  <Synonyms> (17)
Tasigna

>  <Target> (17)
Bcr-Abl

>  <Form> (17)
Free Base

>  <URL> (17)
http://www.selleckchem.com/products/Nilotinib.html

>  <CAS Number> (17)
641571-10-0

>  <ALogP> (17)
5.084

>  <HBA_Count> (17)
5

>  <HBD_Count> (17)
2

>  <Num_RotatableBonds> (17)
7

$$$$
untitled.cdx
csChFnd80/03021816032D

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18

>  <Formula> (18)
C21H24ClN7O2S

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473.97896

>  <Item Name> (18)
Pazopanib HCl

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S1035

>  <Synonyms> (18)
GW786034

>  <Target> (18)
VEGFR, PDGFR, c-Kit

>  <Form> (18)
Hydrochloride

>  <URL> (18)
http://www.selleckchem.com/products/Pazopanib-Hydrochloride.html

>  <CAS Number> (18)
635702-64-6

>  <ALogP> (18)
4.123

>  <HBA_Count> (18)
5

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2

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5

$$$$
untitled.cdx
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>  <Mol_ID> (19)
19

>  <Formula> (19)
C16H14F3IN2O4

>  <MolWeight> (19)
482.1930396

>  <Item Name> (19)
PD0325901

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S1036

>  <Synonyms> (19)
N/A

>  <Target> (19)
MEK

>  <Form> (19)
Free Base

>  <URL> (19)
http://www.selleckchem.com/products/PD-0325901.html

>  <CAS Number> (19)
391210-10-9

>  <ALogP> (19)
2.578

>  <HBA_Count> (19)
2

>  <HBD_Count> (19)
4

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7

$$$$
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>  <Mol_ID> (20)
21

>  <Formula> (20)
C19H16N4O3

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PI-103

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S1038

>  <Synonyms> (20)
N/A

>  <Target> (20)
DNA-PK, PI3K, mTOR

>  <Form> (20)
Free Base

>  <URL> (20)
http://www.selleckchem.com/products/PI-103.html

>  <CAS Number> (20)
371935-74-9

>  <ALogP> (20)
2.798

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5

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1

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2

$$$$
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>  <Mol_ID> (21)
22

>  <Formula> (21)
C5H6ClNO5RRu

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>  <Item Name> (21)
CORM-3

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S7448

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N/A

>  <Target> (21)
Immunology & Inflammation related

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Complex

>  <URL> (21)
http://www.selleckchem.com/products/corm-3.html

>  <CAS Number> (21)
475473-26-8

>  <ALogP> (21)
-0.104

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5

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1

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3

$$$$
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 35  1  0  0  0  0
 35 42  1  1  0  0  0
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 40 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 50 51  1  0  0  0  0
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 52 53  1  0  0  0  0
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 54 55  1  0  0  0  0
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 64 65  1  0  0  0  0
M  END
>  <Mol_ID> (22)
23

>  <Formula> (22)
C51H79NO13

>  <MolWeight> (22)
914.17186

>  <Item Name> (22)
Rapamycin (Sirolimus)

>  <Catalog Number> (22)
S1039

>  <Synonyms> (22)
N/A

>  <Target> (22)
mTOR

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/Rapamycin.html

>  <CAS Number> (22)
53123-88-9

>  <ALogP> (22)
6.295

>  <HBA_Count> (22)
10

>  <HBD_Count> (22)
2

>  <Num_RotatableBonds> (22)
6

$$$$

csChFnd80/03021816032D

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 21 16  1  0  0  0  0
 19 22  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
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (23)
24

>  <Formula> (23)
C28H24ClF3N4O6S

>  <MolWeight> (23)
637.0265696

>  <Item Name> (23)
Sorafenib Tosylate

>  <Catalog Number> (23)
S1040

>  <Synonyms> (23)
Bay 43-9006

>  <Target> (23)
VEGFR, PDGFR, Raf

>  <Form> (23)
Tosylate

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

>  <CAS Number> (23)
475207-59-1

>  <ALogP> (23)
5.824

>  <HBA_Count> (23)
4

>  <HBD_Count> (23)
3

>  <Num_RotatableBonds> (23)
7

$$$$
Trichostatin A.cdx
csChFnd80/03021816032D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    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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  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
  5 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
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  1  0  0  0
M  END
>  <Mol_ID> (24)
25

>  <Formula> (24)
C17H22N2O3

>  <MolWeight> (24)
302.36818

>  <Item Name> (24)
Trichostatin A (TSA)

>  <Catalog Number> (24)
S1045

>  <Synonyms> (24)
TSA

>  <Target> (24)
HDAC

>  <Form> (24)
Free Base

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

>  <CAS Number> (24)
58880-19-6

>  <ALogP> (24)
2.772

>  <HBA_Count> (24)
2

>  <HBD_Count> (24)
1

>  <Num_RotatableBonds> (24)
6

$$$$
untitled.cdx
csChFnd80/03021816032D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   15.7364    0.0024    0.0000 Br  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  2  1  0  0  0  0
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M  END
>  <Mol_ID> (25)
26

>  <Formula> (25)
C22H24BrFN4O2

>  <MolWeight> (25)
475.3539632

>  <Item Name> (25)
Vandetanib (ZD6474)

>  <Catalog Number> (25)
S1046

>  <Synonyms> (25)
ZD6474

>  <Target> (25)
VEGFR

>  <Form> (25)
Free Base

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

>  <CAS Number> (25)
443913-73-3

>  <ALogP> (25)
5.087

>  <HBA_Count> (25)
4

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1

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6

$$$$
vorinostat.cdx
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M  END
>  <Mol_ID> (26)
27

>  <Formula> (26)
C14H20N2O3

>  <MolWeight> (26)
264.3202

>  <Item Name> (26)
Vorinostat (SAHA, MK0683)

>  <Catalog Number> (26)
S1047

>  <Synonyms> (26)
Zolinza, MK-0683

>  <Target> (26)
HDAC

>  <Form> (26)
Free Base

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

>  <CAS Number> (26)
149647-78-9

>  <ALogP> (26)
2.005

>  <HBA_Count> (26)
2

>  <HBD_Count> (26)
2

>  <Num_RotatableBonds> (26)
8

$$$$
untitled.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (27)
28

>  <Formula> (27)
C23H28N8OS

>  <MolWeight> (27)
464.58642

>  <Item Name> (27)
VX-680 (MK-0457, Tozasertib)

>  <Catalog Number> (27)
S1048

>  <Synonyms> (27)
N/A

>  <Target> (27)
Aurora Kinase

>  <Form> (27)
Free Base

>  <URL> (27)
http://www.selleckchem.com/products/VX-680(MK-0457).html

>  <CAS Number> (27)
639089-54-6

>  <ALogP> (27)
4.445

>  <HBA_Count> (27)
4

>  <HBD_Count> (27)
3

>  <Num_RotatableBonds> (27)
7

$$$$
Y-27632 2HCL.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (28)
29

>  <Formula> (28)
C14H23Cl2N3O

>  <MolWeight> (28)
320.25792

>  <Item Name> (28)
Y-27632 2HCl

>  <Catalog Number> (28)
S1049

>  <Synonyms> (28)
N/A

>  <Target> (28)
ROCK

>  <Form> (28)
Dihydrochloride

>  <URL> (28)
http://www.selleckchem.com/products/Y-27632.html

>  <CAS Number> (28)
129830-38-2

>  <ALogP> (28)
1.871

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2

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2

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3

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (29)
30

>  <Formula> (29)
C19H20N4O2S2

>  <MolWeight> (29)
400.5177

>  <Item Name> (29)
Elesclomol (STA-4783)

>  <Catalog Number> (29)
S1052

>  <Synonyms> (29)
STA-4783

>  <Target> (29)
HSP

>  <Form> (29)
Free Base

>  <URL> (29)
http://www.selleckchem.com/products/Elesclomol.html

>  <CAS Number> (29)
488832-69-5

>  <ALogP> (29)
2.885

>  <HBA_Count> (29)
2

>  <HBD_Count> (29)
2

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8

$$$$
untitled.cdx
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SNDX-275

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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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C32H29N5O2

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Enzastaurin (LY317615)

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S1055

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N/A

>  <Target> (31)
PKC

>  <Form> (31)
Free Base

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

>  <CAS Number> (31)
170364-57-5

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4.32

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3

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1

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5

$$$$
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>  <Formula> (32)
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KU-0059436

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PARP

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763113-22-0

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$$$$
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N/A

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c-Kit, PDGFR, FGFR, FAK

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Free Base

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http://www.selleckchem.com/products/Masitinib-(AB1010).html

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790299-79-5

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4.475

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3

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2

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$$$$
untitled.cdx
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PI3K

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Free Base

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http://www.selleckchem.com/products/GDC-0941.html

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957054-30-7

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2.153

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6

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1

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5

$$$$
untitled.cdx
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38

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TGF-beta/Smad

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301836-41-9

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2

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M  END
>  <Mol_ID> (37)
39

>  <Formula> (37)
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AUY922 (NVP-AUY922)

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S1069

>  <Synonyms> (37)
N/A

>  <Target> (37)
HSP

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Free Base

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http://www.selleckchem.com/products/NVP-AUY922.html

>  <CAS Number> (37)
747412-49-3

>  <ALogP> (37)
4.069

>  <HBA_Count> (37)
4

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3

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7

$$$$
1.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (38)
40

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C19H21F2N7O2

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ZSTK474

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S1072

>  <Synonyms> (38)
N/A

>  <Target> (38)
PI3K

>  <Form> (38)
Free Base

>  <URL> (38)
http://www.selleckchem.com/products/ZSTK474.html

>  <CAS Number> (38)
475110-96-4

>  <ALogP> (38)
3.366

>  <HBA_Count> (38)
6

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0

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4

$$$$
1.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (39)
41

>  <Formula> (39)
C19H12Cl2N2O2

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SB 216763

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S1075

>  <Synonyms> (39)
N/A

>  <Target> (39)
GSK-3

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/SB-216763.html

>  <CAS Number> (39)
280744-09-4

>  <ALogP> (39)
4.391

>  <HBA_Count> (39)
2

>  <HBD_Count> (39)
1

>  <Num_RotatableBonds> (39)
2

$$$$
1.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (40)
42

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S1077

>  <Synonyms> (40)
N/A

>  <Target> (40)
p38 MAPK

>  <Form> (40)
Free Base

>  <URL> (40)
http://www.selleckchem.com/products/SB-202190.html

>  <CAS Number> (40)
152121-30-7

>  <ALogP> (40)
4.211

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2

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2

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3

$$$$

csChFnd80/03021816032D

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M  END
>  <Mol_ID> (41)
43

>  <Formula> (41)
C25H23Cl2N5O

>  <MolWeight> (41)
480.38902

>  <Item Name> (41)
MK-2206 dihydrochloride

>  <Catalog Number> (41)
S1078

>  <Synonyms> (41)
N/A

>  <Target> (41)
Akt

>  <Form> (41)
Dihydrochloride

>  <URL> (41)
http://www.selleckchem.com/products/MK-2206.html

>  <CAS Number> (41)
1032350-13-2

>  <ALogP> (41)
4.183

>  <HBA_Count> (41)
3

>  <HBD_Count> (41)
2

>  <Num_RotatableBonds> (41)
3

$$$$
untitled.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (42)
44

>  <Formula> (42)
C28H30ClN5O4S

>  <MolWeight> (42)
568.0869

>  <Item Name> (42)
SU11274

>  <Catalog Number> (42)
S1080

>  <Synonyms> (42)
PKI-SU11274

>  <Target> (42)
c-Met

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (42)
658084-23-2

>  <ALogP> (42)
3.477

>  <HBA_Count> (42)
4

>  <HBD_Count> (42)
2

>  <Num_RotatableBonds> (42)
5

$$$$
untitled.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (43)
45

>  <Formula> (43)
C19H14Cl2N2O3S

>  <MolWeight> (43)
421.29706

>  <Item Name> (43)
Vismodegib (GDC-0449)

>  <Catalog Number> (43)
S1082

>  <Synonyms> (43)
N/A

>  <Target> (43)
Hedgehog, P-gp

>  <Form> (43)
Free Base

>  <URL> (43)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (43)
879085-55-9

>  <ALogP> (43)
4.265

>  <HBA_Count> (43)
4

>  <HBD_Count> (43)
1

>  <Num_RotatableBonds> (43)
4

$$$$
Brivanib.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (44)
46

>  <Formula> (44)
C19H19FN4O3

>  <MolWeight> (44)
370.3775632

>  <Item Name> (44)
Brivanib (BMS-540215)

>  <Catalog Number> (44)
S1084

>  <Synonyms> (44)
N/A

>  <Target> (44)
VEGFR, FGFR

>  <Form> (44)
Free Base

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

>  <CAS Number> (44)
649735-46-6

>  <ALogP> (44)
3.481

>  <HBA_Count> (44)
4

>  <HBD_Count> (44)
2

>  <Num_RotatableBonds> (44)
5

$$$$
untitled.cdx
csChFnd80/03021816032D

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 20  9  1  0  0  0  0
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HDAC

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c-Met

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Aurora Kinase

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Free Base

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869363-13-3

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ZK222584

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VEGFR, c-Kit, Flt

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Dihydrochloride

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http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

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212141-51-0

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Aurora Kinase

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Free Base

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Raf

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Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

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Phospholipase

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N/A

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c-Met, VEGFR

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>  <URL> (62)
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849217-64-7

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c-Met

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1022150-57-7

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3.58

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c-Met

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>  <Mol_ID> (65)
69

>  <Formula> (65)
C53H83NO14

>  <MolWeight> (65)
958.22442

>  <Item Name> (65)
Everolimus (RAD001)

>  <Catalog Number> (65)
S1120

>  <Synonyms> (65)
Certican, Zortress, Afinitor

>  <Target> (65)
mTOR

>  <Form> (65)
Free Base

>  <URL> (65)
http://www.selleckchem.com/products/Everolimus(RAD001).html

>  <CAS Number> (65)
159351-69-6

>  <ALogP> (65)
6.164

>  <HBA_Count> (65)
11

>  <HBD_Count> (65)
2

>  <Num_RotatableBonds> (65)
9

$$$$
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>  <Mol_ID> (66)
70

>  <Formula> (66)
C33H35NO6S

>  <MolWeight> (66)
573.6991

>  <Item Name> (66)
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S1121

>  <Synonyms> (66)
N/A

>  <Target> (66)
Bcl-2

>  <Form> (66)
Free Base

>  <URL> (66)
http://www.selleckchem.com/products/TW-37.html

>  <CAS Number> (66)
877877-35-5

>  <ALogP> (66)
7.56

>  <HBA_Count> (66)
3

>  <HBD_Count> (66)
4

>  <Num_RotatableBonds> (66)
8

$$$$
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>  <Mol_ID> (67)
71

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C23H20N6O

>  <MolWeight> (67)
396.4445

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M  END
>  <Mol_ID> (72)
77

>  <Formula> (72)
C19H18F3N3O6

>  <MolWeight> (72)
441.3579296

>  <Item Name> (72)
Andarine (GTX-007)

>  <Catalog Number> (72)
S1140

>  <Synonyms> (72)
GTX-007

>  <Target> (72)
Androgen Receptor

>  <Form> (72)
Free Base

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

>  <CAS Number> (72)
401900-40-1

>  <ALogP> (72)
2.314

>  <HBA_Count> (72)
3

>  <HBD_Count> (72)
2

>  <Num_RotatableBonds> (72)
8

$$$$
untitled.cdx
csChFnd80/03021816032D

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    1.2124   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (73)
78

>  <Formula> (73)
C31H43N3O8

>  <MolWeight> (73)
585.68842

>  <Item Name> (73)
17-AAG (Tanespimycin)

>  <Catalog Number> (73)
S1141

>  <Synonyms> (73)
N/A

>  <Target> (73)
HSP

>  <Form> (73)
Free Base

>  <URL> (73)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (73)
75747-14-7

>  <ALogP> (73)
2.524

>  <HBA_Count> (73)
7

>  <HBD_Count> (73)
4

>  <Num_RotatableBonds> (73)
7

$$$$

csChFnd80/03021816032D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (74)
79

>  <Formula> (74)
C22H24FN5O4

>  <MolWeight> (74)
441.4554632

>  <Item Name> (74)
Brivanib alaninate (BMS-582664)

>  <Catalog Number> (74)
S1138

>  <Synonyms> (74)
N/A

>  <Target> (74)
VEGFR, FGFR

>  <Form> (74)
Alaninate

>  <URL> (74)
http://www.selleckchem.com/products/Brivanib-alaninate.html

>  <CAS Number> (74)
649735-63-7

>  <ALogP> (74)
3.383

>  <HBA_Count> (74)
6

>  <HBD_Count> (74)
2

>  <Num_RotatableBonds> (74)
8

$$$$
17-DMAG.cdx
csChFnd80/03021816032D

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17-DMAG HCl (Alvespimycin)

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NSC 707545

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HSP

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467214-21-7

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2.428

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N/A

>  <Target> (76)
JAK, EGFR

>  <Form> (76)
Free Base

>  <URL> (76)
http://www.selleckchem.com/products/AG-490.html

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133550-30-8

>  <ALogP> (76)
2.444

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1

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3

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4

$$$$
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N/A

>  <Target> (77)
CFTR

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Free Base

>  <URL> (77)
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873054-44-5

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2

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3

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4

$$$$
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CDK

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Barasertib (AZD1152-HQPA)

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S1147

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AZD1152

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Aurora Kinase

>  <Form> (79)
Free Base

>  <URL> (79)
http://www.selleckchem.com/products/AZD1152-HQPA.html

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722544-51-6

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3.493

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5

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$$$$
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>  <Mol_ID> (80)
86

>  <Formula> (80)
C17H14ClF2N3O3S

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413.8261664

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PLX-4720

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S1152

>  <Synonyms> (80)
N/A

>  <Target> (80)
Raf

>  <Form> (80)
Free Base

>  <URL> (80)
http://www.selleckchem.com/products/PLX-4720.html

>  <CAS Number> (80)
918505-84-7

>  <ALogP> (80)
3.435

>  <HBA_Count> (80)
4

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2

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6

$$$$
untitled.cdx
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>  <Mol_ID> (81)
87

>  <Formula> (81)
C19H26N6O

>  <MolWeight> (81)
354.44934

>  <Item Name> (81)
Roscovitine (Seliciclib, CYC202)

>  <Catalog Number> (81)
S1153

>  <Synonyms> (81)
N/A

>  <Target> (81)
CDK

>  <Form> (81)
Free Base

>  <URL> (81)
http://www.selleckchem.com/products/Roscovitine.html

>  <CAS Number> (81)
186692-46-6

>  <ALogP> (81)
3.32

>  <HBA_Count> (81)
3

>  <HBD_Count> (81)
3

>  <Num_RotatableBonds> (81)
8

$$$$
SNS-314 Mesylate.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (82)
88

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SNS-314 Mesylate

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S1154

>  <Synonyms> (82)
N/A

>  <Target> (82)
Aurora Kinase

>  <Form> (82)
Mesylate

>  <URL> (82)
http://www.selleckchem.com/products/SNS-314.html

>  <CAS Number> (82)
1146618-41-8

>  <ALogP> (82)
3.539

>  <HBA_Count> (82)
4

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3

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6

$$$$
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N/A

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STAT

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Free Base

>  <URL> (83)
http://www.selleckchem.com/products/S31-201.html

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2

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6

$$$$
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EGFR, HER2

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PI3K

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Free Base

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663619-89-4

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2.373

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3

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1

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EGFR

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Free Base

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Aurora Kinase, VEGFR

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VDA

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BAY 73-4506

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c-Kit, Raf, VEGFR

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Free Base

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http://www.selleckchem.com/products/BAY-73-4506.html

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755037-03-7

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4.381

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EGFR

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Free Base

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1214265-57-2

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$$$$
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Wnt/beta-catenin

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Free Base

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

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284028-89-3

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$$$$
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Flt, Aurora Kinase, VEGFR

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$$$$
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   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    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  1  0  0  0  0
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  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
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  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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 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
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M  END
>  <Mol_ID> (96)
105

>  <Formula> (96)
C35H46FN5O9S

>  <MolWeight> (96)
731.8312432

>  <Item Name> (96)
Danoprevir (ITMN-191)

>  <Catalog Number> (96)
S1183

>  <Synonyms> (96)
RG7227, ITMN-191, RO5190591

>  <Target> (96)
Proteasome, HCV Protease

>  <Form> (96)
Free Base

>  <URL> (96)
http://www.selleckchem.com/products/Danoprevir.html

>  <CAS Number> (96)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <ALogP> (96)
2.922

>  <HBA_Count> (96)
9

>  <HBD_Count> (96)
3

>  <Num_RotatableBonds> (96)
8

$$$$
Ritonavir.cdx
csChFnd80/03021816032D

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 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
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 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (97)
106

>  <Formula> (97)
C37H48N6O5S2

>  <MolWeight> (97)
720.94422

>  <Item Name> (97)
Ritonavir

>  <Catalog Number> (97)
S1185

>  <Synonyms> (97)
Norvir, Norvir Softgel

>  <Target> (97)
HIV Protease

>  <Form> (97)
Free Base

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

>  <CAS Number> (97)
155213-67-5

>  <ALogP> (97)
4.978

>  <HBA_Count> (97)
6

>  <HBD_Count> (97)
4

>  <Num_RotatableBonds> (97)
18

$$$$
Ostarine(MK-2866).cdx
csChFnd80/03021816032D

 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
    8.4870    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  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1870    0.1876    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (98)
107

>  <Formula> (98)
C19H14F3N3O3

>  <MolWeight> (98)
389.3279696

>  <Item Name> (98)
MK-2866 (GTx-024)

>  <Catalog Number> (98)
S1174

>  <Synonyms> (98)
GTx-024, MK-2866

>  <Target> (98)
Androgen Receptor

>  <Form> (98)
Free Base

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

>  <CAS Number> (98)
841205-47-8

>  <ALogP> (98)
3.057

>  <HBA_Count> (98)
2

>  <HBD_Count> (98)
1

>  <Num_RotatableBonds> (98)
6

$$$$
BIBR1532.cdx
csChFnd80/03021816032D

 25 27  0  0  0  0  0  0  0  0999 V2000
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S1186

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N/A

>  <Target> (99)
Telomerase

>  <Form> (99)
Free Base

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http://www.selleckchem.com/products/BIBR1532.html

>  <CAS Number> (99)
321674-73-1

>  <ALogP> (99)
4.067

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2

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1

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4

$$$$
Anastrozole.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (100)
109

>  <Formula> (100)
C17H19N5

>  <MolWeight> (100)
293.36626

>  <Item Name> (100)
Anastrozole

>  <Catalog Number> (100)
S1188

>  <Synonyms> (100)
Arimidex

>  <Target> (100)
Aromatase

>  <Form> (100)
Free Base

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

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

>  <ALogP> (100)
2.965

>  <HBA_Count> (100)
2

>  <HBD_Count> (100)
0

>  <Num_RotatableBonds> (100)
4

$$$$
S119401 CUDC-101.cdx
csChFnd80/03021816032D

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114

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C24H26N4O4

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434.48764

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CUDC-101

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S1194

>  <Synonyms> (101)
N/A

>  <Target> (101)
HDAC, EGFR, HER2

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Free Base

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

>  <CAS Number> (101)
1012054-59-9

>  <ALogP> (101)
5.376

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5

>  <HBD_Count> (101)
2

>  <Num_RotatableBonds> (101)
11

$$$$
Exemestane.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (102)
115

>  <Formula> (102)
C20H24O2

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296.40336

>  <Item Name> (102)
Exemestane

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S1196

>  <Synonyms> (102)
Aromasin

>  <Target> (102)
Aromatase

>  <Form> (102)
Free Base

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

>  <CAS Number> (102)
107868-30-4

>  <ALogP> (102)
3.606

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2

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0

>  <Num_RotatableBonds> (102)
0

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (103)
117

>  <Formula> (103)
C8H12N4O4

>  <MolWeight> (103)
228.20528

>  <Item Name> (103)
Decitabine

>  <Catalog Number> (103)
S1200

>  <Synonyms> (103)
Dacogen

>  <Target> (103)
DNA/RNA Synthesis

>  <Form> (103)
Free Base

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

>  <CAS Number> (103)
2353-33-5

>  <ALogP> (103)
-1.093

>  <HBA_Count> (103)
4

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3

>  <Num_RotatableBonds> (103)
2

$$$$
Dutasteride.cdx
csChFnd80/03021816032D

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 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (104)
118

>  <Formula> (104)
C27H30F6N2O2

>  <MolWeight> (104)
528.5297192

>  <Item Name> (104)
Dutasteride

>  <Catalog Number> (104)
S1202

>  <Synonyms> (104)
Avodart

>  <Target> (104)
5-alpha Reductase

>  <Form> (104)
Free Base

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

>  <CAS Number> (104)
164656-23-9

>  <ALogP> (104)
5.703

>  <HBA_Count> (104)
2

>  <HBD_Count> (104)
2

>  <Num_RotatableBonds> (104)
4

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/03021816032D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    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
  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (105)
119

>  <Formula> (105)
C16H15BrClN5O4S

>  <MolWeight> (105)
488.7434

>  <Item Name> (105)
PIK-75

>  <Catalog Number> (105)
S1205

>  <Synonyms> (105)
N/A

>  <Target> (105)
PI3K, DNA-PK

>  <Form> (105)
Hydrochloride

>  <URL> (105)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

>  <CAS Number> (105)
372196-77-5

>  <ALogP> (105)
3.272

>  <HBA_Count> (105)
4

>  <HBD_Count> (105)
0

>  <Num_RotatableBonds> (105)
5

$$$$
AV-951.cdx
csChFnd80/03021816032D

 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
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
  8 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
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 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (106)
120

>  <Formula> (106)
C22H19ClN4O5

>  <MolWeight> (106)
454.86306

>  <Item Name> (106)
Tivozanib (AV-951)

>  <Catalog Number> (106)
S1207

>  <Synonyms> (106)
N/A

>  <Target> (106)
VEGFR, c-Kit, PDGFR

>  <Form> (106)
Free Base

>  <URL> (106)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (106)
475108-18-0

>  <ALogP> (106)
4.039

>  <HBA_Count> (106)
7

>  <HBD_Count> (106)
2

>  <Num_RotatableBonds> (106)
6

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/03021816032D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
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 30 33  1  1  0  0  0
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 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (107)
121

>  <Formula> (107)
C27H30ClNO11

>  <MolWeight> (107)
579.9802

>  <Item Name> (107)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (107)
S1208

>  <Synonyms> (107)
N/A

>  <Target> (107)
Topoisomerase

>  <Form> (107)
Hydrochloride

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

>  <CAS Number> (107)
25316-40-9

>  <ALogP> (107)
0.338

>  <HBA_Count> (107)
6

>  <HBD_Count> (107)
5

>  <Num_RotatableBonds> (107)
5

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (108)
123

>  <Formula> (108)
C20H22N8O5

>  <MolWeight> (108)
454.43928

>  <Item Name> (108)
Abitrexate (Methotrexate)

>  <Catalog Number> (108)
S1210

>  <Synonyms> (108)
Methotrexate, Rheumatrex, Trexall

>  <Target> (108)
DHFR

>  <Form> (108)
Free Base

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

>  <CAS Number> (108)
59-05-2

>  <ALogP> (108)
0.114

>  <HBA_Count> (108)
7

>  <HBD_Count> (108)
3

>  <Num_RotatableBonds> (108)
9

$$$$
OSI-930.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (109)
128

>  <Formula> (109)
C22H16F3N3O2S

>  <MolWeight> (109)
443.4415496

>  <Item Name> (109)
OSI-930

>  <Catalog Number> (109)
S1220

>  <Synonyms> (109)
N/A

>  <Target> (109)
c-Kit, VEGFR

>  <Form> (109)
Free Base

>  <URL> (109)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (109)
728033-96-3

>  <ALogP> (109)
6.266

>  <HBA_Count> (109)
3

>  <HBD_Count> (109)
2

>  <Num_RotatableBonds> (109)
7

$$$$
Etoposide.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (110)
132

>  <Formula> (110)
C29H32O13

>  <MolWeight> (110)
588.55658

>  <Item Name> (110)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (110)
S1225

>  <Synonyms> (110)
Vepesid

>  <Target> (110)
Topoisomerase

>  <Form> (110)
Free Base

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

>  <CAS Number> (110)
33419-42-0

>  <ALogP> (110)
0.935

>  <HBA_Count> (110)
10

>  <HBD_Count> (110)
3

>  <Num_RotatableBonds> (110)
5

$$$$
KU-0063794.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (111)
133

>  <Formula> (111)
C25H31N5O4

>  <MolWeight> (111)
465.54474

>  <Item Name> (111)
Ku-0063794

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S1226

>  <Synonyms> (111)
N/A

>  <Target> (111)
mTOR

>  <Form> (111)
Free Base

>  <URL> (111)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (111)
938440-64-3

>  <ALogP> (111)
3.274

>  <HBA_Count> (111)
6

>  <HBD_Count> (111)
1

>  <Num_RotatableBonds> (111)
5

$$$$
Topotecan.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (112)
136

>  <Formula> (112)
C23H24ClN3O5

>  <MolWeight> (112)
457.90676

>  <Item Name> (112)
Topotecan HCl

>  <Catalog Number> (112)
S1231

>  <Synonyms> (112)
Hycamtin, NSC 609699

>  <Target> (112)
Topoisomerase

>  <Form> (112)
Hydrochloride

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

>  <CAS Number> (112)
119413-54-6

>  <ALogP> (112)
1.959

>  <HBA_Count> (112)
4

>  <HBD_Count> (112)
1

>  <Num_RotatableBonds> (112)
3

$$$$
2-Methoxyestradiol.cdx
csChFnd80/03021816032D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (113)
137

>  <Formula> (113)
C19H26O3

>  <MolWeight> (113)
302.40794

>  <Item Name> (113)
2-Methoxyestradiol

>  <Catalog Number> (113)
S1233

>  <Synonyms> (113)
2-ME2

>  <Target> (113)
HIF

>  <Form> (113)
Free Base

>  <URL> (113)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (113)
362-07-2

>  <ALogP> (113)
3.821

>  <HBA_Count> (113)
1

>  <HBD_Count> (113)
2

>  <Num_RotatableBonds> (113)
1

$$$$
Letrozole.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (114)
138

>  <Formula> (114)
C17H11N5

>  <MolWeight> (114)
285.30274

>  <Item Name> (114)
Letrozole

>  <Catalog Number> (114)
S1235

>  <Synonyms> (114)
Femara, Piroxicam

>  <Target> (114)
Aromatase

>  <Form> (114)
Free Base

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

>  <CAS Number> (114)
112809-51-5

>  <ALogP> (114)
2.749

>  <HBA_Count> (114)
2

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0

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3

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/03021816032D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (115)
139

>  <Formula> (115)
C6H6N6O2

>  <MolWeight> (115)
194.15084

>  <Item Name> (115)
Temozolomide

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S1237

>  <Synonyms> (115)
Methazolastone, Temodar, Temodal

>  <Target> (115)
DNA/RNA Synthesis

>  <Form> (115)
Free Base

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

>  <CAS Number> (115)
85622-93-1

>  <ALogP> (115)
0.052

>  <HBA_Count> (115)
5

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1

>  <Num_RotatableBonds> (115)
1

$$$$
MP-470.cdx
csChFnd80/03021816032D

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141

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C23H21N5O3S

>  <MolWeight> (116)
447.50954

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Amuvatinib (MP-470)

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S1244

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N/A

>  <Target> (116)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/MP-470.html

>  <CAS Number> (116)
850879-09-3

>  <ALogP> (116)
4.867

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1

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5

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csChFnd80/03021816032D

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>  <Mol_ID> (117)
143

>  <Formula> (117)
C15H12F2N6O3S

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394.3559864

>  <Item Name> (117)
JNJ-7706621

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S1249

>  <Synonyms> (117)
N/A

>  <Target> (117)
CDK, Aurora Kinase

>  <Form> (117)
Free Base

>  <URL> (117)
http://www.selleckchem.com/products/JNJ-7706621.html

>  <CAS Number> (117)
443797-96-4

>  <ALogP> (117)
2.226

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5

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3

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4

$$$$
Dienogest.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (118)
145

>  <Formula> (118)
C20H25NO2

>  <MolWeight> (118)
311.418

>  <Item Name> (118)
Dienogest

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S1251

>  <Synonyms> (118)
Natazia

>  <Target> (118)
Estrogen/progestogen Receptor

>  <Form> (118)
Free Base

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

>  <CAS Number> (118)
65928-58-7

>  <ALogP> (118)
3.046

>  <HBA_Count> (118)
1

>  <HBD_Count> (118)
0

>  <Num_RotatableBonds> (118)
1

$$$$
Ramelteon.cdx
csChFnd80/03021816032D

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148

>  <Formula> (119)
C16H21NO2

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>  <Item Name> (119)
Ramelteon (TAK-375)

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S1259

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Rozerem, TAK-375

>  <Target> (119)
MT Receptor

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Free Base

>  <URL> (119)
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>  <CAS Number> (119)
196597-26-9

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2.826

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1

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4

$$$$
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M  END
>  <Mol_ID> (120)
149

>  <Formula> (120)
C18H18ClMnN2O4

>  <MolWeight> (120)
416.737569

>  <Item Name> (120)
EUK 134

>  <Catalog Number> (120)
S4261

>  <Synonyms> (120)
N/A

>  <Target> (120)
Beta Amyloid

>  <Form> (120)
Complex

>  <URL> (120)
http://www.selleckchem.com/products/euk-134.html

>  <CAS Number> (120)
81065-76-1

>  <ALogP> (120)
3.526

>  <HBA_Count> (120)
4

>  <HBD_Count> (120)
0

>  <Num_RotatableBonds> (120)
2

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (121)
150

>  <Formula> (121)
C22H23ClF3N

>  <MolWeight> (121)
393.8729296

>  <Item Name> (121)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (121)
S1260

>  <Synonyms> (121)
Mimpara, Sensipar

>  <Target> (121)
CaSR

>  <Form> (121)
Hydrochloride

>  <URL> (121)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

>  <CAS Number> (121)
364782-34-3

>  <ALogP> (121)
6.338

>  <HBA_Count> (121)
0

>  <HBD_Count> (121)
1

>  <Num_RotatableBonds> (121)
7

$$$$
Celecoxib.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (122)
151

>  <Formula> (122)
C17H14F3N3O2S

>  <MolWeight> (122)
381.3721696

>  <Item Name> (122)
Celecoxib

>  <Catalog Number> (122)
S1261

>  <Synonyms> (122)
Celebrex, Celebra

>  <Target> (122)
COX

>  <Form> (122)
Free Base

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

>  <CAS Number> (122)
169590-42-5

>  <ALogP> (122)
4.428

>  <HBA_Count> (122)
3

>  <HBD_Count> (122)
1

>  <Num_RotatableBonds> (122)
4

$$$$
BMS-708163.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (123)
152

>  <Formula> (123)
C20H17ClF4N4O4S

>  <MolWeight> (123)
520.8849928

>  <Item Name> (123)
BMS-708163 (Avagacestat)

>  <Catalog Number> (123)
S1262

>  <Synonyms> (123)
N/A

>  <Target> (123)
Gamma-secretase

>  <Form> (123)
Free Base

>  <URL> (123)
http://www.selleckchem.com/products/BMS-708163.html

>  <CAS Number> (123)
1146699-66-2

>  <ALogP> (123)
3.364

>  <HBA_Count> (123)
6

>  <HBD_Count> (123)
1

>  <Num_RotatableBonds> (123)
10

$$$$
PD173074.cdx
csChFnd80/03021816032D

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N/A

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FGFR, VEGFR

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Free Base

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http://www.selleckchem.com/products/PD-173074.html

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219580-11-7

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4.313

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6

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3

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13

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S1266

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N/A

>  <Target> (125)
mTOR

>  <Form> (125)
Free Base

>  <URL> (125)
http://www.selleckchem.com/products/WYE-354.html

>  <CAS Number> (125)
1062169-56-5

>  <ALogP> (125)
1.886

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8

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1

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6

$$$$
PLX-4032.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (126)
155

>  <Formula> (126)
C23H18ClF2N3O3S

>  <MolWeight> (126)
489.9221264

>  <Item Name> (126)
Vemurafenib (PLX4032, RG7204)

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S1267

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RG7204

>  <Target> (126)
Raf

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Free Base

>  <URL> (126)
http://www.selleckchem.com/products/PLX-4032.html

>  <CAS Number> (126)
918504-65-1

>  <ALogP> (126)
4.953

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4

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2

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7

$$$$
Amisulpride.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (127)
158

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>  <Item Name> (127)
Amisulpride

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S1280

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Solian

>  <Target> (127)
Dopamine Receptor

>  <Form> (127)
Free Base

>  <URL> (127)
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71675-85-9

>  <ALogP> (127)
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4

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2

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Aniracetam.cdx
csChFnd80/03021816032D

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  4  7  1  0  0  0  0
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  1  9  1  0  0  0  0
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 15  8  1  0  0  0  0
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M  END
>  <Mol_ID> (128)
159

>  <Formula> (128)
C12H13NO3

>  <MolWeight> (128)
219.23652

>  <Item Name> (128)
Aniracetam

>  <Catalog Number> (128)
S1281

>  <Synonyms> (128)
Draganon, Sarpul, Ampamet

>  <Target> (128)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (128)
Free Base

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

>  <CAS Number> (128)
72432-10-1

>  <ALogP> (128)
1.267

>  <HBA_Count> (128)
3

>  <HBD_Count> (128)
0

>  <Num_RotatableBonds> (128)
2

$$$$
Asenapine maleate.cdx
csChFnd80/03021816032D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   10.3880    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  1  0  0  0  0
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 18  4  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (129)
160

>  <Formula> (129)
C21H20ClNO5

>  <MolWeight> (129)
401.8402

>  <Item Name> (129)
Asenapine maleate

>  <Catalog Number> (129)
S1283

>  <Synonyms> (129)
Saphris

>  <Target> (129)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (129)
Maleate

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

>  <CAS Number> (129)
65576-45-6, 135883-08-8 (Maleic acid)

>  <ALogP> (129)
0.883

>  <HBA_Count> (129)
3

>  <HBD_Count> (129)
0

>  <Num_RotatableBonds> (129)
2

$$$$
Benazepril hydrochloride.cdx
csChFnd80/03021816032D

 32 33  0  0  0  0  0  0  0  0999 V2000
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    4.6370    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3115    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0263    4.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (130)
161

>  <Formula> (130)
C24H29ClN2O5

>  <MolWeight> (130)
460.95046

>  <Item Name> (130)
Benazepril hydrochloride

>  <Catalog Number> (130)
S1284

>  <Synonyms> (130)
Lotensin

>  <Target> (130)
RAAS

>  <Form> (130)
Hydrochloride

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

>  <CAS Number> (130)
86541-74-4

>  <ALogP> (130)
1.003

>  <HBA_Count> (130)
4

>  <HBD_Count> (130)
1

>  <Num_RotatableBonds> (130)
10

$$$$
Celastrol.cdx
csChFnd80/03021816032D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (131)
165

>  <Formula> (131)
C29H38O4

>  <MolWeight> (131)
450.60962

>  <Item Name> (131)
Celastrol

>  <Catalog Number> (131)
S1290

>  <Synonyms> (131)
N/A

>  <Target> (131)
Proteasome

>  <Form> (131)
Free Base

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

>  <CAS Number> (131)
34157-83-0

>  <ALogP> (131)
5.475

>  <HBA_Count> (131)
2

>  <HBD_Count> (131)
1

>  <Num_RotatableBonds> (131)
1

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/03021816032D

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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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
  9 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  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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
M  END
>  <Mol_ID> (132)
166

>  <Formula> (132)
C21H27Cl3N2O3

>  <MolWeight> (132)
461.80968

>  <Item Name> (132)
Cetirizine Dihydrochloride

>  <Catalog Number> (132)
S1291

>  <Synonyms> (132)
Zyrtec, Reactine

>  <Target> (132)
Histamine Receptor

>  <Form> (132)
Dihydrochloride

>  <URL> (132)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (132)
83881-52-1

>  <ALogP> (132)
1.217

>  <HBA_Count> (132)
2

>  <HBD_Count> (132)
0

>  <Num_RotatableBonds> (132)
8

$$$$
Cilnidipine.cdx
csChFnd80/03021816032D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4618    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8825    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.2082    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    7.6927    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
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 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  7  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  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
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  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 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (133)
167

>  <Formula> (133)
C27H28N2O7

>  <MolWeight> (133)
492.52042

>  <Item Name> (133)
Cilnidipine

>  <Catalog Number> (133)
S1293

>  <Synonyms> (133)
FRC 8653

>  <Target> (133)
Calcium Channel

>  <Form> (133)
Free Base

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

>  <CAS Number> (133)
132203-70-4

>  <ALogP> (133)
3.686

>  <HBA_Count> (133)
5

>  <HBD_Count> (133)
1

>  <Num_RotatableBonds> (133)
12

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/03021816032D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2040    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  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> (134)
171

>  <Formula> (134)
C21H24ClNO

>  <MolWeight> (134)
341.87436

>  <Item Name> (134)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (134)
S1869

>  <Synonyms> (134)
Priligy, LY-210448 hydrochloride

>  <Target> (134)
5-HT Receptor

>  <Form> (134)
Hydrochloride

>  <URL> (134)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

>  <CAS Number> (134)
129938-20-1

>  <ALogP> (134)
4.917

>  <HBA_Count> (134)
1

>  <HBD_Count> (134)
0

>  <Num_RotatableBonds> (134)
6

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/03021816032D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    3.1208    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
  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  9  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (135)
172

>  <Formula> (135)
C10H8Cl3N3O

>  <MolWeight> (135)
292.54902

>  <Item Name> (135)
Anagrelide hydrochloride

>  <Catalog Number> (135)
S3172

>  <Synonyms> (135)
N/A

>  <Target> (135)
PDE

>  <Form> (135)
Hydrochloride

>  <URL> (135)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (135)
58579-51-4

>  <ALogP> (135)
2.347

>  <HBA_Count> (135)
2

>  <HBD_Count> (135)
1

>  <Num_RotatableBonds> (135)
0

$$$$
Felodipine.cdx
csChFnd80/03021816032D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    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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  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
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  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
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (136)
174

>  <Formula> (136)
C18H19Cl2NO4

>  <MolWeight> (136)
384.25376

>  <Item Name> (136)
Felodipine (Plendil)

>  <Catalog Number> (136)
S1885

>  <Synonyms> (136)
Renedil, Feloday

>  <Target> (136)
NULL

>  <Form> (136)
Free Base

>  <URL> (136)
http://www.selleckchem.com/products/Felodipine(Plendil).html

>  <CAS Number> (136)
72509-76-3

>  <ALogP> (136)
3.549

>  <HBA_Count> (136)
4

>  <HBD_Count> (136)
1

>  <Num_RotatableBonds> (136)
6

$$$$
Flutamide .cdx
csChFnd80/03021816032D

 19 19  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    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (137)
187

>  <Formula> (137)
C11H11F3N2O3

>  <MolWeight> (137)
276.2118496

>  <Item Name> (137)
Flutamide (Eulexin)

>  <Catalog Number> (137)
S1908

>  <Synonyms> (137)
Flutamin, Drogenil

>  <Target> (137)
P450

>  <Form> (137)
Free Base

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

>  <CAS Number> (137)
13311-84-7

>  <ALogP> (137)
2.916

>  <HBA_Count> (137)
1

>  <HBD_Count> (137)
1

>  <Num_RotatableBonds> (137)
4

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (138)
188

>  <Formula> (138)
C24H25FNNaO4

>  <MolWeight> (138)
433.4477732

>  <Item Name> (138)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (138)
S1909

>  <Synonyms> (138)
Vastin

>  <Target> (138)
HMG-CoA Reductase

>  <Form> (138)
Sodium

>  <URL> (138)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (138)
93957-55-2

>  <ALogP> (138)
2.77

>  <HBA_Count> (138)
0

>  <HBD_Count> (138)
2

>  <Num_RotatableBonds> (138)
8

$$$$
Irsogladine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (139)
194

>  <Formula> (139)
C9H7Cl2N5

>  <MolWeight> (139)
256.09138

>  <Item Name> (139)
Irsogladine

>  <Catalog Number> (139)
S1929

>  <Synonyms> (139)
N/A

>  <Target> (139)
AChR,PDE

>  <Form> (139)
Free Base

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

>  <CAS Number> (139)
57381-26-7

>  <ALogP> (139)
2.443

>  <HBA_Count> (139)
3

>  <HBD_Count> (139)
2

>  <Num_RotatableBonds> (139)
1

$$$$
Medetomidine hcl.cdx
csChFnd80/03021816032D

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 11  4  1  0  0  0  0
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M  END
>  <Mol_ID> (140)
197

>  <Formula> (140)
C13H17ClN2

>  <MolWeight> (140)
236.74048

>  <Item Name> (140)
Medetomidine HCl

>  <Catalog Number> (140)
S3060

>  <Synonyms> (140)
N/A

>  <Target> (140)
Adrenergic Receptor

>  <Form> (140)
HCl

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

>  <CAS Number> (140)
86347-15-1

>  <ALogP> (140)
3.515

>  <HBA_Count> (140)
1

>  <HBD_Count> (140)
1

>  <Num_RotatableBonds> (140)
2

$$$$
Cilostazol.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (141)
198

>  <Formula> (141)
C20H27N5O2

>  <MolWeight> (141)
369.46068

>  <Item Name> (141)
Cilostazol

>  <Catalog Number> (141)
S1294

>  <Synonyms> (141)
Pletal

>  <Target> (141)
PDE

>  <Form> (141)
Free Base

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

>  <CAS Number> (141)
73963-72-1

>  <ALogP> (141)
3.23

>  <HBA_Count> (141)
5

>  <HBD_Count> (141)
1

>  <Num_RotatableBonds> (141)
7

$$$$
Megestrol Acetate.cdx
csChFnd80/03021816032D

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   10.6970    7.2402    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
  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
  9 11  1  0  0  0  0
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 17 12  1  0  0  0  0
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  5 20  1  1  0  0  0
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 17 25  1  1  0  0  0
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M  END
>  <Mol_ID> (142)
204

>  <Formula> (142)
C24H32O4

>  <MolWeight> (142)
384.50848

>  <Item Name> (142)
Megestrol Acetate

>  <Catalog Number> (142)
S1304

>  <Synonyms> (142)
Megace, Megace ES

>  <Target> (142)
Androgen Receptor

>  <Form> (142)
Free Base

>  <URL> (142)
http://www.selleckchem.com/products/Megestrol-Acetate.html

>  <CAS Number> (142)
595-33-5

>  <ALogP> (142)
3.505

>  <HBA_Count> (142)
4

>  <HBD_Count> (142)
0

>  <Num_RotatableBonds> (142)
3

$$$$
Alizarin.cdx
csChFnd80/03021816032D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.5903    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
  8 11  1  0  0  0  0
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 14  9  1  0  0  0  0
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 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (143)
208

>  <Formula> (143)
C14H8O4

>  <MolWeight> (143)
240.21092

>  <Item Name> (143)
Alizarin

>  <Catalog Number> (143)
S2526

>  <Synonyms> (143)
Rubia, alizarin crimson, crimson madder, rose madder

>  <Target> (143)
P450 (e.g. CYP17)

>  <Form> (143)
Free Base

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

>  <CAS Number> (143)
72-48-0

>  <ALogP> (143)
2.324

>  <HBA_Count> (143)
2

>  <HBD_Count> (143)
2

>  <Num_RotatableBonds> (143)
0

$$$$
Costunolide.cdx
csChFnd80/03021816032D

 17 18  0  0  0  0  0  0  0  0999 V2000
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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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M  END
>  <Mol_ID> (144)
209

>  <Formula> (144)
C15H20O2

>  <MolWeight> (144)
232.3181

>  <Item Name> (144)
Costunolide

>  <Catalog Number> (144)
S1319

>  <Synonyms> (144)
N/A

>  <Target> (144)
Telomerase

>  <Form> (144)
Free Base

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

>  <CAS Number> (144)
553-21-9

>  <ALogP> (144)
4.022

>  <HBA_Count> (144)
2

>  <HBD_Count> (144)
0

>  <Num_RotatableBonds> (144)
0

$$$$
Dexamethasone.cdx
csChFnd80/03021816032D

 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
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M  END
>  <Mol_ID> (145)
210

>  <Formula> (145)
C22H29FO5

>  <MolWeight> (145)
392.4610632

>  <Item Name> (145)
Dexamethasone

>  <Catalog Number> (145)
S1322

>  <Synonyms> (145)
Decadron

>  <Target> (145)
IL Receptor

>  <Form> (145)
Free Base

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

>  <CAS Number> (145)
50-02-2

>  <ALogP> (145)
1.708

>  <HBA_Count> (145)
2

>  <HBD_Count> (145)
2

>  <Num_RotatableBonds> (145)
2

$$$$
Doxazosin mesylate.cdx
csChFnd80/03021816032D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (146)
211

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C24H29N5O8S

>  <MolWeight> (146)
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>  <Item Name> (146)
Doxazosin mesylate

>  <Catalog Number> (146)
S1324

>  <Synonyms> (146)
Cardura, Carduran

>  <Target> (146)
Adrenergic Receptor

>  <Form> (146)
Mesylate

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

>  <CAS Number> (146)
77883-43-3

>  <ALogP> (146)
2.071

>  <HBA_Count> (146)
7

>  <HBD_Count> (146)
1

>  <Num_RotatableBonds> (146)
4

$$$$
Etodolac.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (147)
212

>  <Formula> (147)
C17H21NO3

>  <MolWeight> (147)
287.35354

>  <Item Name> (147)
Etodolac (Lodine)

>  <Catalog Number> (147)
S1328

>  <Synonyms> (147)
Lodine, Lodine XL

>  <Target> (147)
COX
COX

>  <Form> (147)
Free Base

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

>  <CAS Number> (147)
41340-25-4

>  <ALogP> (147)
3.723

>  <HBA_Count> (147)
2

>  <HBD_Count> (147)
1

>  <Num_RotatableBonds> (147)
4

$$$$
Etomidate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (148)
213

>  <Formula> (148)
C14H16N2O2

>  <MolWeight> (148)
244.28904

>  <Item Name> (148)
Etomidate

>  <Catalog Number> (148)
S1329

>  <Synonyms> (148)
Amidate

>  <Target> (148)
GABA Receptor

>  <Form> (148)
Free Base

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

>  <CAS Number> (148)
33125-97-2

>  <ALogP> (148)
2.379

>  <HBA_Count> (148)
3

>  <HBD_Count> (148)
0

>  <Num_RotatableBonds> (148)
5

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/03021816032D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (149)
216

>  <Formula> (149)
C17H19ClF3NO

>  <MolWeight> (149)
345.7870696

>  <Item Name> (149)
Fluoxetine  HCl

>  <Catalog Number> (149)
S1333

>  <Synonyms> (149)
Prozac, Sarafem

>  <Target> (149)
5-HT Receptor

>  <Form> (149)
Hydrochloride

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

>  <CAS Number> (149)
56296-78-7

>  <ALogP> (149)
4.415

>  <HBA_Count> (149)
1

>  <HBD_Count> (149)
1

>  <Num_RotatableBonds> (149)
7

$$$$
Genistein.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (150)
219

>  <Formula> (150)
C15H10O5

>  <MolWeight> (150)
270.2369

>  <Item Name> (150)
Genistein

>  <Catalog Number> (150)
S1342

>  <Synonyms> (150)
N/A

>  <Target> (150)
Topoisomerase
EGFR

>  <Form> (150)
Free Base

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

>  <CAS Number> (150)
446-72-0

>  <ALogP> (150)
2.14

>  <HBA_Count> (150)
2

>  <HBD_Count> (150)
3

>  <Num_RotatableBonds> (150)
1

$$$$
Glimepiride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (151)
221

>  <Formula> (151)
C24H34N4O5S

>  <MolWeight> (151)
490.61556

>  <Item Name> (151)
Glimepiride

>  <Catalog Number> (151)
S1344

>  <Synonyms> (151)
Amaryl, Glista OD

>  <Target> (151)
DPP-4

>  <Form> (151)
Free Base

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

>  <CAS Number> (151)
93479-97-1

>  <ALogP> (151)
3.781

>  <HBA_Count> (151)
5

>  <HBD_Count> (151)
3

>  <Num_RotatableBonds> (151)
7

$$$$
TG100-115.cdx
csChFnd80/03021816032D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    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
    4.8455    3.4927    0.0000 N   0  0  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
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4927    0.0000 N   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
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  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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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
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 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 19 13  1  0  0  0  0
 14 20  2  0  0  0  0
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 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (152)
222

>  <Formula> (152)
C18H14N6O2

>  <MolWeight> (152)
346.34276

>  <Item Name> (152)
TG100-115

>  <Catalog Number> (152)
S1352

>  <Synonyms> (152)
N/A

>  <Target> (152)
PI3K

>  <Form> (152)
Free Base

>  <URL> (152)
http://www.selleckchem.com/products/TG100-115.html

>  <CAS Number> (152)
677297-51-7

>  <ALogP> (152)
2.687

>  <HBA_Count> (152)
4

>  <HBD_Count> (152)
4

>  <Num_RotatableBonds> (152)
2

$$$$
Ketoconazole.cdx
csChFnd80/03021816032D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9360    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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 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
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 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 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
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (153)
223

>  <Formula> (153)
C26H28Cl2N4O4

>  <MolWeight> (153)
531.43092

>  <Item Name> (153)
Ketoconazole

>  <Catalog Number> (153)
S1353

>  <Synonyms> (153)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (153)
P450

>  <Form> (153)
Free Base

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

>  <CAS Number> (153)
65277-42-1

>  <ALogP> (153)
3.61

>  <HBA_Count> (153)
5

>  <HBD_Count> (153)
0

>  <Num_RotatableBonds> (153)
7

$$$$
Lansoprazole.cdx
csChFnd80/03021816032D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (154)
224

>  <Formula> (154)
C16H14F3N3O2S

>  <MolWeight> (154)
369.3614696

>  <Item Name> (154)
Lansoprazole

>  <Catalog Number> (154)
S1354

>  <Synonyms> (154)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (154)
Proton Pump

>  <Form> (154)
Free Base

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

>  <CAS Number> (154)
103577-45-3

>  <ALogP> (154)
3.442

>  <HBA_Count> (154)
4

>  <HBD_Count> (154)
1

>  <Num_RotatableBonds> (154)
6

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/03021816032D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.2245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  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
  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  1  0  0  0  0
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 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
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 21 13  1  0  0  0  0
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 23 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
M  END
>  <Mol_ID> (155)
226

>  <Formula> (155)
C22H23ClN2O2

>  <MolWeight> (155)
382.88322

>  <Item Name> (155)
Loratadine

>  <Catalog Number> (155)
S1358

>  <Synonyms> (155)
Alavert, Claritin

>  <Target> (155)
Histamine Receptor

>  <Form> (155)
Free Base

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

>  <CAS Number> (155)
79794-75-5

>  <ALogP> (155)
5

>  <HBA_Count> (155)
3

>  <HBD_Count> (155)
0

>  <Num_RotatableBonds> (155)
2

$$$$
mgcd265.cdx
csChFnd80/03021816032D

 36 40  0  0  0  0  0  0  0  0999 V2000
   18.9275    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9275    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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ON-01910

>  <Target> (157)
PLK

>  <Form> (157)
Sodium Salt

>  <URL> (157)
http://www.selleckchem.com/products/ON-01910.html

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1225497-78-8

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$$$$
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>  <Mol_ID> (159)
231

>  <Formula> (159)
C17H19FN4O5S

>  <MolWeight> (159)
410.4199632

>  <Item Name> (159)
BMS-707035

>  <Catalog Number> (159)
S1366

>  <Synonyms> (159)
N/A

>  <Target> (159)
Integrase

>  <Form> (159)
Free Base

>  <URL> (159)
http://www.selleckchem.com/products/BMS-707035.html

>  <CAS Number> (159)
729607-74-3

>  <ALogP> (159)
0.385

>  <HBA_Count> (159)
5

>  <HBD_Count> (159)
2

>  <Num_RotatableBonds> (159)
4

$$$$
Amonafide.cdx
csChFnd80/03021816032D

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 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (160)
232

>  <Formula> (160)
C16H17N3O2

>  <MolWeight> (160)
283.32508

>  <Item Name> (160)
Amonafide

>  <Catalog Number> (160)
S1367

>  <Synonyms> (160)
AS1413, Xanafide, Quinamed

>  <Target> (160)
Topoisomerase

>  <Form> (160)
Free Base

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

>  <CAS Number> (160)
69408-81-7

>  <ALogP> (160)
1.162

>  <HBA_Count> (160)
2

>  <HBD_Count> (160)
1

>  <Num_RotatableBonds> (160)
3

$$$$
Gestodene.cdx
csChFnd80/03021816032D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (161)
234

>  <Formula> (161)
C21H26O2

>  <MolWeight> (161)
310.42994

>  <Item Name> (161)
Gestodene

>  <Catalog Number> (161)
S1376

>  <Synonyms> (161)
N/A

>  <Target> (161)
Estrogen/progestogen Receptor

>  <Form> (161)
Free Base

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

>  <CAS Number> (161)
60282-87-3

>  <ALogP> (161)
4.462

>  <HBA_Count> (161)
1

>  <HBD_Count> (161)
0

>  <Num_RotatableBonds> (161)
1

$$$$
Drospirenone.cdx
csChFnd80/03021816032D

 34 40  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 11  8  1  0  0  0  0
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M  END
>  <Mol_ID> (162)
235

>  <Formula> (162)
C24H30O3

>  <MolWeight> (162)
366.4932

>  <Item Name> (162)
Drospirenone

>  <Catalog Number> (162)
S1377

>  <Synonyms> (162)
Angeliq

>  <Target> (162)
Estrogen/progestogen Receptor

>  <Form> (162)
Free Base

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

>  <CAS Number> (162)
67392-87-4

>  <ALogP> (162)
3.383

>  <HBA_Count> (162)
3

>  <HBD_Count> (162)
0

>  <Num_RotatableBonds> (162)
0

$$$$
Isotretinoin.cdx
csChFnd80/03021816032D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (163)
236

>  <Formula> (163)
C20H28O2

>  <MolWeight> (163)
300.43512

>  <Item Name> (163)
Isotretinoin

>  <Catalog Number> (163)
S1379

>  <Synonyms> (163)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (163)
Hydroxylase

>  <Form> (163)
Free Base

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

>  <CAS Number> (163)
4759-48-2

>  <ALogP> (163)
5.551

>  <HBA_Count> (163)
1

>  <HBD_Count> (163)
0

>  <Num_RotatableBonds> (163)
5

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/03021816032D

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    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   12.5757    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
  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
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 15 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
 16 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
 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
 16 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  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 37  1  0  0  0  0
 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (164)
237

>  <Formula> (164)
C37H48N4O5

>  <MolWeight> (164)
628.80082

>  <Item Name> (164)
Lopinavir (ABT-378)

>  <Catalog Number> (164)
S1380

>  <Synonyms> (164)
ABT-378

>  <Target> (164)
HIV Protease

>  <Form> (164)
Free Base

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

>  <CAS Number> (164)
192725-17-0

>  <ALogP> (164)
4.926

>  <HBA_Count> (164)
4

>  <HBD_Count> (164)
4

>  <Num_RotatableBonds> (164)
15

$$$$
Mianserin hydrochloride.cdx
csChFnd80/03021816032D

 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
    4.1347    1.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3135    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7011    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6134    6.4422    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
    9.7178    2.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  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  1  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (165)
239

>  <Formula> (165)
C18H21ClN2

>  <MolWeight> (165)
300.82574

>  <Item Name> (165)
Mianserin hydrochloride

>  <Catalog Number> (165)
S1382

>  <Synonyms> (165)
Bolvidon, Norval, Tolvon

>  <Target> (165)
Histamine Receptor(HT receptor)

>  <Form> (165)
Hydrochloride

>  <URL> (165)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

>  <CAS Number> (165)
21535-47-7

>  <ALogP> (165)
4.088

>  <HBA_Count> (165)
0

>  <HBD_Count> (165)
0

>  <Num_RotatableBonds> (165)
0

$$$$
Mosapride citrate.cdx
csChFnd80/03021816032D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    3.6331    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 10  1  0  0  0  0
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 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
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 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
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M  END
>  <Mol_ID> (166)
240

>  <Formula> (166)
C27H33ClFN3O10

>  <MolWeight> (166)
614.0164232

>  <Item Name> (166)
Mosapride citrate

>  <Catalog Number> (166)
S1385

>  <Synonyms> (166)
TAK-370, AS-4370, Gasmot

>  <Target> (166)
5-HT Receptor

>  <Form> (166)
Citrate

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

>  <CAS Number> (166)
112885-42-4

>  <ALogP> (166)
-1.422

>  <HBA_Count> (166)
6

>  <HBD_Count> (166)
2

>  <Num_RotatableBonds> (166)
12

$$$$
Nafamostat mesylate.cdx
csChFnd80/03021816032D

 36 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (167)
241

>  <Formula> (167)
C21H25N5O8S2

>  <MolWeight> (167)
539.5819

>  <Item Name> (167)
Nafamostat mesylate

>  <Catalog Number> (167)
S1386

>  <Synonyms> (167)
Futhan, FUT-175

>  <Target> (167)
Proteasome

>  <Form> (167)
Dimesylate

>  <URL> (167)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (167)
82956-11-4

>  <ALogP> (167)
1.364

>  <HBA_Count> (167)
2

>  <HBD_Count> (167)
3

>  <Num_RotatableBonds> (167)
6

$$$$
Omeprazole.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (168)
243

>  <Formula> (168)
C17H19N3O3S

>  <MolWeight> (168)
345.41606

>  <Item Name> (168)
Omeprazole (Prilosec)

>  <Catalog Number> (168)
S1389

>  <Synonyms> (168)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (168)
Proton Pump, ATPase

>  <Form> (168)
Free Base

>  <URL> (168)
http://www.selleckchem.com/products/Omeprazole.html

>  <CAS Number> (168)
73590-58-6

>  <ALogP> (168)
2.904

>  <HBA_Count> (168)
5

>  <HBD_Count> (168)
1

>  <Num_RotatableBonds> (168)
5

$$$$
Pelitinib.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (169)
244

>  <Formula> (169)
C24H23ClFN5O2

>  <MolWeight> (169)
467.9231232

>  <Item Name> (169)
Pelitinib (EKB-569)

>  <Catalog Number> (169)
S1392

>  <Synonyms> (169)
WAY-EKB 569

>  <Target> (169)
EGFR

>  <Form> (169)
Free Base

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

>  <CAS Number> (169)
257933-82-7

>  <ALogP> (169)
4.455

>  <HBA_Count> (169)
3

>  <HBD_Count> (169)
2

>  <Num_RotatableBonds> (169)
8

$$$$
resveratrol.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (170)
246

>  <Formula> (170)
C14H12O3

>  <MolWeight> (170)
228.24328

>  <Item Name> (170)
Resveratrol

>  <Catalog Number> (170)
S1396

>  <Synonyms> (170)
N/A

>  <Target> (170)
Sirtuin

>  <Form> (170)
Free Base

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

>  <CAS Number> (170)
501-36-0

>  <ALogP> (170)
3.09

>  <HBA_Count> (170)
0

>  <HBD_Count> (170)
3

>  <Num_RotatableBonds> (170)
2

$$$$
Rocuronium bromide.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (171)
247

>  <Formula> (171)
C32H53BrN2O4

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>  <Item Name> (171)
Rocuronium bromide

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S1397

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Zemuron, Esmeron

>  <Target> (171)
AChR

>  <Form> (171)
Bromide

>  <URL> (171)
http://www.selleckchem.com/products/Rocuronium-bromide.html

>  <CAS Number> (171)
119302-91-9

>  <ALogP> (171)
0.282

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3

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1

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6

$$$$
Stavudine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (172)
248

>  <Formula> (172)
C10H12N2O4

>  <MolWeight> (172)
224.21328

>  <Item Name> (172)
Stavudine (d4T)

>  <Catalog Number> (172)
S1398

>  <Synonyms> (172)
Zerit

>  <Target> (172)
Reverse Transcriptase

>  <Form> (172)
Free Base

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

>  <CAS Number> (172)
3056-17-5

>  <ALogP> (172)
-0.515

>  <HBA_Count> (172)
3

>  <HBD_Count> (172)
2

>  <Num_RotatableBonds> (172)
2

$$$$
Tenofovir(PMPA).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (173)
250

>  <Formula> (173)
C9H14N5O4P

>  <MolWeight> (173)
287.212321

>  <Item Name> (173)
Tenofovir (Viread)

>  <Catalog Number> (173)
S1401

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Viread

>  <Target> (173)
Reverse Transcriptase

>  <Form> (173)
Free Base

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

>  <CAS Number> (173)
147127-20-6

>  <ALogP> (173)
-0.772

>  <HBA_Count> (173)
4

>  <HBD_Count> (173)
1

>  <Num_RotatableBonds> (173)
5

$$$$
S1130.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (174)
251

>  <Formula> (174)
C20H19BrN4O3

>  <MolWeight> (174)
443.29386

>  <Item Name> (174)
YM155 (Sepantronium Bromide)

>  <Catalog Number> (174)
S1130

>  <Synonyms> (174)
N/A

>  <Target> (174)
Survivin

>  <Form> (174)
Bromide

>  <URL> (174)
http://www.selleckchem.com/products/YM155.html

>  <CAS Number> (174)
781661-94-7

>  <ALogP> (174)
-0.733

>  <HBA_Count> (174)
5

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0

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5

$$$$
Trilostane.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (175)
253

>  <Formula> (175)
C20H27NO3

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>  <Item Name> (175)
Trilostane

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S1404

>  <Synonyms> (175)
Vetoryl

>  <Target> (175)
Dehydrogenase

>  <Form> (175)
Free Base

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

>  <CAS Number> (175)
13647-35-3

>  <ALogP> (175)
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0

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/03021816032D

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 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  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
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (176)
258

>  <Formula> (176)
C16H18ClNO6S2

>  <MolWeight> (176)
419.90022

>  <Item Name> (176)
Clopidogrel (Plavix)

>  <Catalog Number> (176)
S1415

>  <Synonyms> (176)
Iscover

>  <Target> (176)
P2 Receptor

>  <Form> (176)
Sulfate

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

>  <CAS Number> (176)
120202-66-6

>  <ALogP> (176)
3.128

>  <HBA_Count> (176)
2

>  <HBD_Count> (176)
0

>  <Num_RotatableBonds> (176)
4

$$$$
Droxinostat.cdx
csChFnd80/03021816032D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    2.1073    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (177)
260

>  <Formula> (177)
C11H14ClNO3

>  <MolWeight> (177)
243.68676

>  <Item Name> (177)
Droxinostat

>  <Catalog Number> (177)
S1422

>  <Synonyms> (177)
N/A

>  <Target> (177)
HDAC

>  <Form> (177)
Free Base

>  <URL> (177)
http://www.selleckchem.com/products/Droxinostat.html

>  <CAS Number> (177)
99873-43-5

>  <ALogP> (177)
2.4

>  <HBA_Count> (177)
2

>  <HBD_Count> (177)
1

>  <Num_RotatableBonds> (177)
5

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/03021816032D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 22 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> (178)
261

>  <Formula> (178)
C24H35Cl2N3O4

>  <MolWeight> (178)
500.4584

>  <Item Name> (178)
Ranolazine dihydrochloride

>  <Catalog Number> (178)
S1425

>  <Synonyms> (178)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (178)
Calcium Channel

>  <Form> (178)
Dihydrochloride

>  <URL> (178)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

>  <CAS Number> (178)
95635-56-6

>  <ALogP> (178)
3.755

>  <HBA_Count> (178)
3

>  <HBD_Count> (178)
2

>  <Num_RotatableBonds> (178)
9

$$$$
Repaglinide.cdx
csChFnd80/03021816032D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   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
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    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
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 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
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 24  1  0  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  1  0  0  0  0
M  END
>  <Mol_ID> (179)
262

>  <Formula> (179)
C27H36N2O4

>  <MolWeight> (179)
452.58574

>  <Item Name> (179)
Repaglinide

>  <Catalog Number> (179)
S1426

>  <Synonyms> (179)
Prandin, GlucoNorm, NovoNorm

>  <Target> (179)
Potassium Channel

>  <Form> (179)
Free Base

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

>  <CAS Number> (179)
135062-02-1

>  <ALogP> (179)
5.307

>  <HBA_Count> (179)
3

>  <HBD_Count> (179)
1

>  <Num_RotatableBonds> (179)
10

$$$$
Rolipram.cdx
csChFnd80/03021816032D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
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 13  7  1  0  0  0  0
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 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (180)
263

>  <Formula> (180)
C16H21NO3

>  <MolWeight> (180)
275.34284

>  <Item Name> (180)
Rolipram

>  <Catalog Number> (180)
S1430

>  <Synonyms> (180)
N/A

>  <Target> (180)
PDE

>  <Form> (180)
Free Base

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

>  <CAS Number> (180)
61413-54-5

>  <ALogP> (180)
2.349

>  <HBA_Count> (180)
3

>  <HBD_Count> (180)
1

>  <Num_RotatableBonds> (180)
4

$$$$
A 922500.cdx
csChFnd80/03021816032D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8785    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9479    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0112    4.7670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3012    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6281    6.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2644    7.0652    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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  8  9  1  0  0  0  0
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  8 11  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 10  1  0  0  0  0
 14 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  2  0  0  0  0
 25 23  1  1  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 25  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (181)
264

>  <Formula> (181)
C26H24N2O4

>  <MolWeight> (181)
428.47976

>  <Item Name> (181)
A 922500

>  <Catalog Number> (181)
S2674

>  <Synonyms> (181)
N/A

>  <Target> (181)
Diacylglycerol Acyltransferase 1

>  <Form> (181)
Free Base

>  <URL> (181)
http://www.selleckchem.com/products/a-922500.html

>  <CAS Number> (181)
959122-11-3

>  <ALogP> (181)
4.636

>  <HBA_Count> (181)
3

>  <HBD_Count> (181)
2

>  <Num_RotatableBonds> (181)
6

$$$$

csChFnd80/03021816032D

 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
   11.4193   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.6539   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7171   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -7.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -6.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8001   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (182)
265

>  <Formula> (182)
C18H27N3O6S

>  <MolWeight> (182)
413.48848

>  <Item Name> (182)
Sumatriptan succinate

>  <Catalog Number> (182)
S1432

>  <Synonyms> (182)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (182)
5-HT Receptor

>  <Form> (182)
Succinate

>  <URL> (182)
http://www.selleckchem.com/products/Sumatriptan-succinate.html

>  <CAS Number> (182)
103628-48-4

>  <ALogP> (182)
-1.958

>  <HBA_Count> (182)
4

>  <HBD_Count> (182)
2

>  <Num_RotatableBonds> (182)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/03021816032D

 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
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    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
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   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> (183)
266

>  <Formula> (183)
C21H24ClN2NaO4S

>  <MolWeight> (183)
458.93403

>  <Item Name> (183)
Tianeptine sodium

>  <Catalog Number> (183)
S1436

>  <Synonyms> (183)
Stablon, Coaxil, Tatinol

>  <Target> (183)
5-HT Receptor

>  <Form> (183)
Sodium Salt

>  <URL> (183)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (183)
30123-17-2

>  <ALogP> (183)
2.453

>  <HBA_Count> (183)
2

>  <HBD_Count> (183)
1

>  <Num_RotatableBonds> (183)
8

$$$$
Topiramate.cdx
csChFnd80/03021816032D

 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> (184)
267

>  <Formula> (184)
C12H21NO8S

>  <MolWeight> (184)
339.36204

>  <Item Name> (184)
Topiramate

>  <Catalog Number> (184)
S1438

>  <Synonyms> (184)
Topamax

>  <Target> (184)
Carbonic Anhydrase

>  <Form> (184)
Free Base

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

>  <CAS Number> (184)
97240-79-4

>  <ALogP> (184)
-1.932

>  <HBA_Count> (184)
6

>  <HBD_Count> (184)
1

>  <Num_RotatableBonds> (184)
3

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/03021816032D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (185)
269

>  <Formula> (185)
C17H28ClNO2

>  <MolWeight> (185)
313.86272

>  <Item Name> (185)
Venlafaxine HCl

>  <Catalog Number> (185)
S1441

>  <Synonyms> (185)
Effexor, Efexor

>  <Target> (185)
5-HT Receptor

>  <Form> (185)
Hydrochloride

>  <URL> (185)
http://www.selleckchem.com/products/Venlafaxine-hydrochloride.html

>  <CAS Number> (185)
99300-78-4

>  <ALogP> (185)
3.404

>  <HBA_Count> (185)
1

>  <HBD_Count> (185)
0

>  <Num_RotatableBonds> (185)
5

$$$$
Voriconazole.cdx
csChFnd80/03021816032D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (186)
270

>  <Formula> (186)
C16H14F3N5O

>  <MolWeight> (186)
349.3104696

>  <Item Name> (186)
Voriconazole

>  <Catalog Number> (186)
S1442

>  <Synonyms> (186)
Vfend

>  <Target> (186)
P450

>  <Form> (186)
Free Base

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

>  <CAS Number> (186)
137234-62-9

>  <ALogP> (186)
2.071

>  <HBA_Count> (186)
4

>  <HBD_Count> (186)
0

>  <Num_RotatableBonds> (186)
5

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/03021816032D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (187)
274

>  <Formula> (187)
C31H31ClFN7O2

>  <MolWeight> (187)
588.0749432

>  <Item Name> (187)
Aurora A Inhibitor I

>  <Catalog Number> (187)
S1451

>  <Synonyms> (187)
N/A

>  <Target> (187)
Aurora Kinase

>  <Form> (187)
Free Base

>  <URL> (187)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

>  <CAS Number> (187)
1158838-45-9

>  <ALogP> (187)
5.621

>  <HBA_Count> (187)
4

>  <HBD_Count> (187)
3

>  <Num_RotatableBonds> (187)
9

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/03021816032D

 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
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    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
    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    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
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 16 17  1  0  0  0  0
 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> (188)
275

>  <Formula> (188)
C30H33ClN4O2

>  <MolWeight> (188)
517.06162

>  <Item Name> (188)
Ispinesib (SB-715992)

>  <Catalog Number> (188)
S1452

>  <Synonyms> (188)
N/A

>  <Target> (188)
Kinesin

>  <Form> (188)
Free Base

>  <URL> (188)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (188)
336113-53-2

>  <ALogP> (188)
5.259

>  <HBA_Count> (188)
3

>  <HBD_Count> (188)
1

>  <Num_RotatableBonds> (188)
9

$$$$
Tipifarnib.cdx
csChFnd80/03021816032D

 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
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    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Farnesyltransferase, Ras

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Free Base

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192185-72-1

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PHA-6806320.cdx
csChFnd80/03021816032D

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PHA-680632

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Aurora Kinase

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Free Base

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http://www.selleckchem.com/products/PHA-680632.html

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398493-79-3

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N/A

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PDE

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Free Base

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153259-65-5

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0

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5

$$$$
Thiazovivin.cdx
csChFnd80/03021816032D

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ROCK

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sp600125.cdx
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S1460

>  <Synonyms> (193)
N/A

>  <Target> (193)
JNK

>  <Form> (193)
Free Base

>  <URL> (193)
http://www.selleckchem.com/products/SP600125.html

>  <CAS Number> (193)
129-56-6

>  <ALogP> (193)
2.994

>  <HBA_Count> (193)
2

>  <HBD_Count> (193)
1

>  <Num_RotatableBonds> (193)
0

$$$$
FG-4592.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (194)
282

>  <Formula> (194)
C19H16N2O5

>  <MolWeight> (194)
352.34074

>  <Item Name> (194)
Roxadustat (FG-4592)

>  <Catalog Number> (194)
S1007

>  <Synonyms> (194)
N/A

>  <Target> (194)
HIF

>  <Form> (194)
Free Base

>  <URL> (194)
http://www.selleckchem.com/products/fg-4592.html

>  <CAS Number> (194)
808118-40-3

>  <ALogP> (194)
2.306

>  <HBA_Count> (194)
4

>  <HBD_Count> (194)
2

>  <Num_RotatableBonds> (194)
5

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (195)
286

>  <Formula> (195)
C21H25ClFN3O4

>  <MolWeight> (195)
437.8923032

>  <Item Name> (195)
Moxifloxacin hydrochloride

>  <Catalog Number> (195)
S1465

>  <Synonyms> (195)
Avelox, Avalox

>  <Target> (195)
Topoisomerase

>  <Form> (195)
Hydrochloride

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

>  <CAS Number> (195)
186826-86-8

>  <ALogP> (195)
-0.32

>  <HBA_Count> (195)
3

>  <HBD_Count> (195)
1

>  <Num_RotatableBonds> (195)
4

$$$$
TSU-68 (SU6668).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (196)
288

>  <Formula> (196)
C18H18N2O3

>  <MolWeight> (196)
310.34712

>  <Item Name> (196)
TSU-68 (SU6668, Orantinib)

>  <Catalog Number> (196)
S1470

>  <Synonyms> (196)
SU6668

>  <Target> (196)
VEGFR, PDGFR , FGFR

>  <Form> (196)
Free Base

>  <URL> (196)
http://www.selleckchem.com/products/TSU-68(SU6668).html

>  <CAS Number> (196)
252916-29-3

>  <ALogP> (196)
2.868

>  <HBA_Count> (196)
2

>  <HBD_Count> (196)
2

>  <Num_RotatableBonds> (196)
4

$$$$
FCE28073.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (197)
289

>  <Formula> (197)
C18H23FN2O5S

>  <MolWeight> (197)
398.4490232

>  <Item Name> (197)
Safinamide Mesylate (FCE28073)

>  <Catalog Number> (197)
S1472

>  <Synonyms> (197)
FCE-28073(R-isomer), PNU-151774E, NW-1015

>  <Target> (197)
MAO

>  <Form> (197)
Mesylate

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

>  <CAS Number> (197)
202825-46-5

>  <ALogP> (197)
2.064

>  <HBA_Count> (197)
2

>  <HBD_Count> (197)
2

>  <Num_RotatableBonds> (197)
7

$$$$
GSK429286A.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (202)
294

>  <Formula> (202)
C32H34Cl3F2N3O2

>  <MolWeight> (202)
636.9870664

>  <Item Name> (202)
LY335979 (Zosuquidar trihydrochloride)

>  <Catalog Number> (202)
S1481

>  <Synonyms> (202)
RS-33295-198

>  <Target> (202)
P-gp

>  <Form> (202)
Trihydrochloride

>  <URL> (202)
http://www.selleckchem.com/products/LY335979.html

>  <CAS Number> (202)
167465-36-3

>  <ALogP> (202)
5.845

>  <HBA_Count> (202)
2

>  <HBD_Count> (202)
1

>  <Num_RotatableBonds> (202)
6

$$$$
BMS-790052.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (203)
295

>  <Formula> (203)
C40H50N8O6

>  <MolWeight> (203)
738.875

>  <Item Name> (203)
Daclatasvir (BMS-790052)

>  <Catalog Number> (203)
S1482

>  <Synonyms> (203)
N/A

>  <Target> (203)
HCV Protease

>  <Form> (203)
Free Base

>  <URL> (203)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (203)
1009119-64-5

>  <ALogP> (203)
5.048

>  <HBA_Count> (203)
8

>  <HBD_Count> (203)
4

>  <Num_RotatableBonds> (203)
13

$$$$
MC-1568.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (204)
297

>  <Formula> (204)
C17H15FN2O3

>  <MolWeight> (204)
314.3110032

>  <Item Name> (204)
MC1568

>  <Catalog Number> (204)
S1484

>  <Synonyms> (204)
N/A

>  <Target> (204)
HDAC

>  <Form> (204)
Free Base

>  <URL> (204)
http://www.selleckchem.com/products/MC1568.html

>  <CAS Number> (204)
852475-26-4

>  <ALogP> (204)
2.981

>  <HBA_Count> (204)
2

>  <HBD_Count> (204)
1

>  <Num_RotatableBonds> (204)
5

$$$$
HMN-214.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (205)
298

>  <Formula> (205)
C22H20N2O5S

>  <MolWeight> (205)
424.4696

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HMN-214

>  <Catalog Number> (205)
S1485

>  <Synonyms> (205)
N/A

>  <Target> (205)
PLK

>  <Form> (205)
Free Base

>  <URL> (205)
http://www.selleckchem.com/products/HMN-214.html

>  <CAS Number> (205)
173529-46-9

>  <ALogP> (205)
2.282

>  <HBA_Count> (205)
4

>  <HBD_Count> (205)
0

>  <Num_RotatableBonds> (205)
6

$$$$
AEE-788.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (206)
299

>  <Formula> (206)
C27H32N6

>  <MolWeight> (206)
440.58318

>  <Item Name> (206)
AEE788 (NVP-AEE788)

>  <Catalog Number> (206)
S1486

>  <Synonyms> (206)
N/A

>  <Target> (206)
EGFR, Flt, VEGFR, HER2

>  <Form> (206)
Free Base

>  <URL> (206)
http://www.selleckchem.com/products/AEE788.html

>  <CAS Number> (206)
497839-62-0

>  <ALogP> (206)
5.042

>  <HBA_Count> (206)
2

>  <HBD_Count> (206)
2

>  <Num_RotatableBonds> (206)
7

$$$$
PHA-793887.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (207)
300

>  <Formula> (207)
C19H31N5O2

>  <MolWeight> (207)
361.48174

>  <Item Name> (207)
PHA-793887

>  <Catalog Number> (207)
S1487

>  <Synonyms> (207)
N/A

>  <Target> (207)
CDK

>  <Form> (207)
Free Base

>  <URL> (207)
http://www.selleckchem.com/products/PHA-793887.html

>  <CAS Number> (207)
718630-59-2

>  <ALogP> (207)
1.895

>  <HBA_Count> (207)
3

>  <HBD_Count> (207)
2

>  <Num_RotatableBonds> (207)
4

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (208)
301

>  <Formula> (208)
C17H26ClN3O2S

>  <MolWeight> (208)
371.92524

>  <Item Name> (208)
Naratriptan HCl

>  <Catalog Number> (208)
S1488

>  <Synonyms> (208)
Amerge, Naramig

>  <Target> (208)
5-HT Receptor

>  <Form> (208)
Hydrochloride

>  <URL> (208)
http://www.selleckchem.com/products/Naratriptan(Amerge).html

>  <CAS Number> (208)
143388-64-1

>  <ALogP> (208)
2.435

>  <HBA_Count> (208)
2

>  <HBD_Count> (208)
2

>  <Num_RotatableBonds> (208)
5

$$$$

csChFnd80/03021816032D

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M  END
>  <Mol_ID> (209)
302

>  <Formula> (209)
C14H16ClN3O4S2

>  <MolWeight> (209)
389.87754

>  <Item Name> (209)
PIK-93

>  <Catalog Number> (209)
S1489

>  <Synonyms> (209)
N/A

>  <Target> (209)
PI3K, VEGFR

>  <Form> (209)
Free Base

>  <URL> (209)
http://www.selleckchem.com/products/PIK-93.html

>  <CAS Number> (209)
593960-11-3

>  <ALogP> (209)
1.076

>  <HBA_Count> (209)
4

>  <HBD_Count> (209)
3

>  <Num_RotatableBonds> (209)
6

$$$$
AP24534.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (210)
303

>  <Formula> (210)
C29H27F3N6O

>  <MolWeight> (210)
532.5594896

>  <Item Name> (210)
Ponatinib (AP24534)

>  <Catalog Number> (210)
S1490

>  <Synonyms> (210)
N/A

>  <Target> (210)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/AP24534.html

>  <CAS Number> (210)
943319-70-8

>  <ALogP> (210)
4.884

>  <HBA_Count> (210)
3

>  <HBD_Count> (210)
1

>  <Num_RotatableBonds> (210)
7

$$$$
LY2228820.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (211)
304

>  <Formula> (211)
C26H37FN6O6S2

>  <MolWeight> (211)
612.7369832

>  <Item Name> (211)
LY2228820

>  <Catalog Number> (211)
S1494

>  <Synonyms> (211)
N/A

>  <Target> (211)
p38 MAPK

>  <Form> (211)
Mesylate

>  <URL> (211)
http://www.selleckchem.com/products/LY2228820.html

>  <CAS Number> (211)
862507-23-1

>  <ALogP> (211)
5.117

>  <HBA_Count> (211)
3

>  <HBD_Count> (211)
2

>  <Num_RotatableBonds> (211)
5

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (212)
305

>  <Formula> (212)
C23H31NO7

>  <MolWeight> (212)
433.49474

>  <Item Name> (212)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (212)
S1501

>  <Synonyms> (212)
CellCept, RS 61443, TM-MMF

>  <Target> (212)
Dehydrogenase

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (212)
128794-94-5

>  <ALogP> (212)
3.209

>  <HBA_Count> (212)
6

>  <HBD_Count> (212)
1

>  <Num_RotatableBonds> (212)
10

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (213)
306

>  <Formula> (213)
C10H14N4O4

>  <MolWeight> (213)
254.24256

>  <Item Name> (213)
Dyphylline (Dilor)

>  <Catalog Number> (213)
S1504

>  <Synonyms> (213)
Neothylline, Lufyllin, diprophylline

>  <Target> (213)
PDE

>  <Form> (213)
Free Base

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

>  <CAS Number> (213)
479-18-5

>  <ALogP> (213)
-1.151

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3

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2

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3

$$$$
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csChFnd80/03021816032D

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S1512

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IC 351

>  <Target> (214)
PDE

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Free Base

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

>  <CAS Number> (214)
171596-29-5

>  <ALogP> (214)
2.183

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4

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1

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1

$$$$
SB 939.cdx
csChFnd80/03021816032D

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310

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358.4778

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S1515

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N/A

>  <Target> (215)
HDAC

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/SB939.html

>  <CAS Number> (215)
929016-96-6

>  <ALogP> (215)
3.71

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2

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1

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10

$$$$
XL-765.cdx
csChFnd80/03021816032D

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311

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>  <Item Name> (216)
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N/A

>  <Target> (216)
PI3K, mTOR

>  <Form> (216)
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>  <URL> (216)
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>  <CAS Number> (216)
1349796-36-6

>  <ALogP> (216)
5.631

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3

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10

$$$$
MK-1775.cdx
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C27H32N8O2

>  <MolWeight> (217)
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MK-1775

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S1525

>  <Synonyms> (217)
N/A

>  <Target> (217)
Wee1

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/MK-1775.html

>  <CAS Number> (217)
955365-80-7

>  <ALogP> (217)
4.158

>  <HBA_Count> (217)
4

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1

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7

$$$$
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>  <Mol_ID> (218)
313

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C29H32N6O4S

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Quizartinib (AC220)

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S1526

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N/A

>  <Target> (218)
Flt

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Free Base

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950769-58-1

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5.064

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6

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2

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8

$$$$
s4075.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (219)
314

>  <Formula> (219)
C10H8N2O2S2Zn

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317.70272

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Zinc Pyrithione

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S4075

>  <Synonyms> (219)
N/A

>  <Target> (219)
Proton Pump

>  <Form> (219)
Free Base

>  <URL> (219)
http://www.selleckchem.com/products/zinc-pyrithione.html

>  <CAS Number> (219)
13463-41-7

>  <ALogP> (219)
0.874

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2

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0

>  <Num_RotatableBonds> (219)
0

$$$$
A-966492.cdx
csChFnd80/03021816032D

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315

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C18H17FN4O

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>  <Item Name> (220)
A-966492

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N/A

>  <Target> (220)
PARP

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Free Base

>  <URL> (220)
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934162-61-5

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2

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3

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3

$$$$
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S1533

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N/A

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Syk

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Free Base

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http://www.selleckchem.com/products/R406(free-base).html

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841290-80-0

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3.881

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8

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3

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7

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DMXAA.cdx
csChFnd80/03021816032D

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325

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C17H14O4

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DMXAA (Vadimezan)

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S1537

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VDA

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Free Base

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http://www.selleckchem.com/products/DMXAA(ASA404).html

>  <CAS Number> (226)
117570-53-3

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3.601

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3

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0

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2

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (227)
327

>  <Formula> (227)
C21H25ClO6

>  <MolWeight> (227)
408.8726

>  <Item Name> (227)
Dapagliflozin

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S1548

>  <Synonyms> (227)
BMS-512148

>  <Target> (227)
SGLT

>  <Form> (227)
Free Base

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

>  <CAS Number> (227)
461432-26-8

>  <ALogP> (227)
2.409

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2

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4

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6

$$$$
Pimobendan.cdx
csChFnd80/03021816032D

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328

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C19H18N4O2

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Acardi, pimobendane

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PDE

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Free Base

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http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

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74150-27-9

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2.936

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$$$$
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csChFnd80/03021816032D

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Clarithromycin (Biaxin, Klacid)

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S2555

>  <Synonyms> (229)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari

>  <Target> (229)
P450

>  <Form> (229)
Free Base

>  <URL> (229)
http://www.selleckchem.com/products/clarithromycin.html

>  <CAS Number> (229)
81103-11-9

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2.2

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9

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3

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8

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AZD8055

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mTOR

>  <Form> (230)
Free Base

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1009298-09-2

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6

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1

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5

$$$$
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Sirtuin

>  <Form> (231)
Free Base

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49843-98-3

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3.149

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1

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2

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$$$$
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334

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N/A

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Akt, PDK-1

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Free Base

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1191951-57-1

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6.296

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4

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1

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14

$$$$
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286370-15-8

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Akt, S6 kinase

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Free Base

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857531-00-1

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c-Met

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Free Base

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1025720-94-8

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CFTR

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TNF-alpha, COX

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-0.65

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2

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1

$$$$
PD318088.cdx
csChFnd80/03021816032D

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C16H13BrF3IN2O4

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561.0890996

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PD318088

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S1568

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N/A

>  <Target> (238)
MEK

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/PD318088.html

>  <CAS Number> (238)
391210-00-7

>  <ALogP> (238)
3.327

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2

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4

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7

$$$$
KU-60019.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (239)
342

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C30H33N3O5S

>  <MolWeight> (239)
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KU-60019

>  <Catalog Number> (239)
S1570

>  <Synonyms> (239)
N/A

>  <Target> (239)
ATM

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/KU-60019.html

>  <CAS Number> (239)
925701-49-1

>  <ALogP> (239)
3.818

>  <HBA_Count> (239)
5

>  <HBD_Count> (239)
1

>  <Num_RotatableBonds> (239)
5

$$$$
BS-181.cdx
csChFnd80/03021816032D

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343

>  <Formula> (240)
C22H33ClN6

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416.99062

>  <Item Name> (240)
BS-181 HCl

>  <Catalog Number> (240)
S1572

>  <Synonyms> (240)
N/A

>  <Target> (240)
CDK

>  <Form> (240)
Hydrochloride

>  <URL> (240)
http://www.selleckchem.com/products/BS-181.html

>  <CAS Number> (240)
1397219-81-6

>  <ALogP> (240)
4.684

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2

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3

>  <Num_RotatableBonds> (240)
11

$$$$
Fasudil HCl.cdx
csChFnd80/03021816032D

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344

>  <Formula> (241)
C14H18ClN3O2S

>  <MolWeight> (241)
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>  <Item Name> (241)
Fasudil HCl (HA-1077)

>  <Catalog Number> (241)
S1573

>  <Synonyms> (241)
AT-877

>  <Target> (241)
ROCK

>  <Form> (241)
Hydrochloride

>  <URL> (241)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

>  <CAS Number> (241)
105628-07-7

>  <ALogP> (241)
0.57

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3

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1

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$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (242)
345

>  <Formula> (242)
C31H37N5O3

>  <MolWeight> (242)
527.65718

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BIRB 796 (Doramapimod)

>  <Catalog Number> (242)
S1574

>  <Synonyms> (242)
N/A

>  <Target> (242)
p38 MAPK

>  <Form> (242)
Free Base

>  <URL> (242)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (242)
285983-48-4

>  <ALogP> (242)
5.907

>  <HBA_Count> (242)
4

>  <HBD_Count> (242)
2

>  <Num_RotatableBonds> (242)
8

$$$$
RO4929097.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (243)
346

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>  <Item Name> (243)
RO4929097

>  <Catalog Number> (243)
S1575

>  <Synonyms> (243)
RO-4929097

>  <Target> (243)
Y-Secretase

>  <Form> (243)
Free Base

>  <URL> (243)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (243)
847925-91-1

>  <ALogP> (243)
3.184

>  <HBA_Count> (243)
3

>  <HBD_Count> (243)
3

>  <Num_RotatableBonds> (243)
6

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (244)
347

>  <Formula> (244)
C26H21N3O2S

>  <MolWeight> (244)
439.52884

>  <Item Name> (244)
Tie2 kinase inhibitor

>  <Catalog Number> (244)
S1577

>  <Synonyms> (244)
N/A

>  <Target> (244)
Tie-2

>  <Form> (244)
Free Base

>  <URL> (244)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (244)
948557-43-5

>  <ALogP> (244)
4.57

>  <HBA_Count> (244)
4

>  <HBD_Count> (244)
1

>  <Num_RotatableBonds> (244)
5

$$$$
Altrenogest.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (245)
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310.42994

>  <Item Name> (245)
Altrenogest

>  <Catalog Number> (245)
S3167

>  <Synonyms> (245)
N/A

>  <Target> (245)
Estrogen/progestogen Receptor

>  <Form> (245)
Free Base

>  <URL> (245)
http://www.selleckchem.com/products/altrenogest.html

>  <CAS Number> (245)
850-52-2

>  <ALogP> (245)
3.561

>  <HBA_Count> (245)
1

>  <HBD_Count> (245)
0

>  <Num_RotatableBonds> (245)
2

$$$$
Apixaban.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (246)
350

>  <Formula> (246)
C25H25N5O4

>  <MolWeight> (246)
459.4971

>  <Item Name> (246)
Apixaban

>  <Catalog Number> (246)
S1593

>  <Synonyms> (246)
N/A

>  <Target> (246)
Factor Xa

>  <Form> (246)
Free Base

>  <URL> (246)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (246)
503612-47-3

>  <ALogP> (246)
2.865

>  <HBA_Count> (246)
5

>  <HBD_Count> (246)
1

>  <Num_RotatableBonds> (246)
5

$$$$
Semagacestat.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (247)
351

>  <Formula> (247)
C19H27N3O4

>  <MolWeight> (247)
361.43538

>  <Item Name> (247)
Semagacestat (LY450139)

>  <Catalog Number> (247)
S1594

>  <Synonyms> (247)
LY-450139, LY450139

>  <Target> (247)
Gamma-secretase

>  <Form> (247)
Free Base

>  <URL> (247)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

>  <CAS Number> (247)
425386-60-3

>  <ALogP> (247)
0.632

>  <HBA_Count> (247)
3

>  <HBD_Count> (247)
3

>  <Num_RotatableBonds> (247)
5

$$$$

csChFnd80/03021816032D

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M  END
>  <Mol_ID> (248)
353

>  <Formula> (248)
C27H30Cl2F2N6O

>  <MolWeight> (248)
563.4695064

>  <Item Name> (248)
NVP-BSK805 2HCl

>  <Catalog Number> (248)
S2686

>  <Synonyms> (248)
N/A

>  <Target> (248)
JAK

>  <Form> (248)
HCl

>  <URL> (248)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (248)
1092499-93-8 (free base)

>  <ALogP> (248)
3.92

>  <HBA_Count> (248)
4

>  <HBD_Count> (248)
1

>  <Num_RotatableBonds> (248)
5

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/03021816032D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (249)
358

>  <Formula> (249)
C9H13BrN2O2

>  <MolWeight> (249)
261.11572

>  <Item Name> (249)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (249)
S1608

>  <Synonyms> (249)
Mestinon, Regonol

>  <Target> (249)
AChR

>  <Form> (249)
Bromide

>  <URL> (249)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (249)
101-26-8

>  <ALogP> (249)
-1.014

>  <HBA_Count> (249)
2

>  <HBD_Count> (249)
0

>  <Num_RotatableBonds> (249)
2

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/03021816032D

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    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (250)
362

>  <Formula> (250)
C8H5F3N2OS

>  <MolWeight> (250)
234.1983096

>  <Item Name> (250)
Riluzole (Rilutek)

>  <Catalog Number> (250)
S1614

>  <Synonyms> (250)
PK-26124, RP-54274, Rilutek

>  <Target> (250)
Sodium Channel

>  <Form> (250)
Free Base

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

>  <CAS Number> (250)
1744-22-5

>  <ALogP> (250)
3.828

>  <HBA_Count> (250)
2

>  <HBD_Count> (250)
1

>  <Num_RotatableBonds> (250)
2

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/03021816032D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    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  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
  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
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 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
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (251)
363

>  <Formula> (251)
C23H27FN4O2

>  <MolWeight> (251)
410.4844832

>  <Item Name> (251)
Risperidone (Risperdal)

>  <Catalog Number> (251)
S1615

>  <Synonyms> (251)
R 64 766, Risperdal

>  <Target> (251)
5-HT Receptor

>  <Form> (251)
Free Base

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

>  <CAS Number> (251)
106266-06-2

>  <ALogP> (251)
3.317

>  <HBA_Count> (251)
4

>  <HBD_Count> (251)
0

>  <Num_RotatableBonds> (251)
4

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/03021816032D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    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
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (252)
368

>  <Formula> (252)
C5H9NO3S

>  <MolWeight> (252)
163.19486

>  <Item Name> (252)
Acetylcysteine

>  <Catalog Number> (252)
S1623

>  <Synonyms> (252)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (252)
AChR

>  <Form> (252)
Free Base

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

>  <CAS Number> (252)
616-91-1

>  <ALogP> (252)
-0.578

>  <HBA_Count> (252)
2

>  <HBD_Count> (252)
1

>  <Num_RotatableBonds> (252)
3

$$$$
Naproxen sodium.cdx
csChFnd80/03021816032D

 18 18  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  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   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
  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (253)
370

>  <Formula> (253)
C14H13NaO3

>  <MolWeight> (253)
252.24099

>  <Item Name> (253)
Naproxen Sodium

>  <Catalog Number> (253)
S1626

>  <Synonyms> (253)
Anaprox, Naprelan

>  <Target> (253)
COX

>  <Form> (253)
Sodium Salt

>  <URL> (253)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

>  <CAS Number> (253)
26159-34-2

>  <ALogP> (253)
1.375

>  <HBA_Count> (253)
1

>  <HBD_Count> (253)
0

>  <Num_RotatableBonds> (253)
3

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/03021816032D

 15 15  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
    2.4249    0.0024    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
    0.0000    0.0024    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
    7.2831    2.8073    0.0000 C   0  0  3  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
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (254)
376

>  <Formula> (254)
C13H18O2

>  <MolWeight> (254)
206.28082

>  <Item Name> (254)
Ibuprofen (Advil)

>  <Catalog Number> (254)
S1638

>  <Synonyms> (254)
Brufen, Nurofen, Motrin

>  <Target> (254)
COX

>  <Form> (254)
Free Base

>  <URL> (254)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

>  <CAS Number> (254)
15687-27-1

>  <ALogP> (254)
3.607

>  <HBA_Count> (254)
1

>  <HBD_Count> (254)
0

>  <Num_RotatableBonds> (254)
4

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/03021816032D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 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
    3.6331    4.1927    0.0000 O   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 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  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    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
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    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  1  0  0  0  0
  7  9  2  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (255)
381

>  <Formula> (255)
C16H14O3

>  <MolWeight> (255)
254.28056

>  <Item Name> (255)
Ketoprofen (Actron)

>  <Catalog Number> (255)
S1645

>  <Synonyms> (255)
Orudis, Oruvail

>  <Target> (255)
COX

>  <Form> (255)
Free Base

>  <URL> (255)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

>  <CAS Number> (255)
22071-15-4

>  <ALogP> (255)
3.361

>  <HBA_Count> (255)
2

>  <HBD_Count> (255)
0

>  <Num_RotatableBonds> (255)
4

$$$$
AT101.cdx
csChFnd80/03021816032D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 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> (256)
385

>  <Formula> (256)
C32H34O10

>  <MolWeight> (256)
578.60636

>  <Item Name> (256)
AT101

>  <Catalog Number> (256)
S2812

>  <Synonyms> (256)
N/A

>  <Target> (256)
Bcl-2

>  <Form> (256)
acetic acid salt

>  <URL> (256)
http://www.selleckchem.com/products/at101.html

>  <CAS Number> (256)
866541-93-7

>  <ALogP> (256)
6.388

>  <HBA_Count> (256)
3

>  <HBD_Count> (256)
6

>  <Num_RotatableBonds> (256)
5

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/03021816032D

 21 23  0  0  0  0  0  0  0  0999 V2000
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   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0694    6.5132    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
  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  6  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
  2 15  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 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (257)
386

>  <Formula> (257)
C16H21N3O2

>  <MolWeight> (257)
287.35684

>  <Item Name> (257)
Zolmitriptan (Zomig)

>  <Catalog Number> (257)
S1649

>  <Synonyms> (257)
Zomig, Zomigon, AscoTopand, Zomigoro

>  <Target> (257)
5-HT Receptor

>  <Form> (257)
Free Base

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

>  <CAS Number> (257)
139264-17-8

>  <ALogP> (257)
2.457

>  <HBA_Count> (257)
2

>  <HBD_Count> (257)
2

>  <Num_RotatableBonds> (257)
5

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/03021816032D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.1927    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
 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
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 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (258)
393

>  <Formula> (258)
C19H21N3O5

>  <MolWeight> (258)
371.38714

>  <Item Name> (258)
Isradipine (Dynacirc)

>  <Catalog Number> (258)
S1662

>  <Synonyms> (258)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin

>  <Target> (258)
Calcium Channel

>  <Form> (258)
Free Base

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

>  <CAS Number> (258)
75695-93-1

>  <ALogP> (258)
2.168

>  <HBA_Count> (258)
7

>  <HBD_Count> (258)
1

>  <Num_RotatableBonds> (258)
6

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/03021816032D

 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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    9.0330    5.9595    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
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 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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 17 12  1  0  0  0  0
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 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (259)
394

>  <Formula> (259)
C18H22O2

>  <MolWeight> (259)
270.36608

>  <Item Name> (259)
Estrone

>  <Catalog Number> (259)
S1665

>  <Synonyms> (259)
Oestrone

>  <Target> (259)
Estrogen/progestogen Receptor

>  <Form> (259)
Free Base

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

>  <CAS Number> (259)
53-16-7

>  <ALogP> (259)
3.938

>  <HBA_Count> (259)
1

>  <HBD_Count> (259)
1

>  <Num_RotatableBonds> (259)
0

$$$$
Pregnenolone.cdx
csChFnd80/03021816032D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (260)
398

>  <Formula> (260)
C21H32O2

>  <MolWeight> (260)
316.47758

>  <Item Name> (260)
Pregnenolone

>  <Catalog Number> (260)
S1914

>  <Synonyms> (260)
N/A

>  <Target> (260)
Estrogen/progestogen Receptor

>  <Form> (260)
Free Base

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

>  <CAS Number> (260)
145-13-1

>  <ALogP> (260)
3.624

>  <HBA_Count> (260)
1

>  <HBD_Count> (260)
1

>  <Num_RotatableBonds> (260)
1

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/03021816032D

 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> (261)
409

>  <Formula> (261)
C15H12N2O

>  <MolWeight> (261)
236.26858

>  <Item Name> (261)
Carbamazepine (Carbatrol)

>  <Catalog Number> (261)
S1693

>  <Synonyms> (261)
Equetro, Tegretol, Biston

>  <Target> (261)
Autophagy,Sodium Channel

>  <Form> (261)
Free Base

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

>  <CAS Number> (261)
298-46-4

>  <ALogP> (261)
2.679

>  <HBA_Count> (261)
1

>  <HBD_Count> (261)
1

>  <Num_RotatableBonds> (261)
0

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/03021816032D

 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> (262)
412

>  <Formula> (262)
C10H12N4O3

>  <MolWeight> (262)
236.22728

>  <Item Name> (262)
Didanosine (Videx)

>  <Catalog Number> (262)
S1702

>  <Synonyms> (262)
Videx EC

>  <Target> (262)
NULL

>  <Form> (262)
Free Base

>  <URL> (262)
http://www.selleckchem.com/products/Didanosine(Videx).html

>  <CAS Number> (262)
69655-05-6

>  <ALogP> (262)
-0.844

>  <HBA_Count> (262)
4

>  <HBD_Count> (262)
2

>  <Num_RotatableBonds> (262)
2

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/03021816032D

 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> (263)
413

>  <Formula> (263)
C16H31NaO4

>  <MolWeight> (263)
310.40471

>  <Item Name> (263)
Divalproex sodium

>  <Catalog Number> (263)
S1703

>  <Synonyms> (263)
Depakote, Epival

>  <Target> (263)
HDAC

>  <Form> (263)
Sodium Salt

>  <URL> (263)
http://www.selleckchem.com/products/Divalproex-sodium.html

>  <CAS Number> (263)
76584-70-8

>  <ALogP> (263)
4.025

>  <HBA_Count> (263)
1

>  <HBD_Count> (263)
0

>  <Num_RotatableBonds> (263)
10

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/03021816032D

 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> (264)
415

>  <Formula> (264)
C8H11N3O3S

>  <MolWeight> (264)
229.25624

>  <Item Name> (264)
Lamivudine (Epivir)

>  <Catalog Number> (264)
S1706

>  <Synonyms> (264)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV

>  <Target> (264)
Reverse Transcriptase

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

>  <CAS Number> (264)
134678-17-4

>  <ALogP> (264)
-0.59

>  <HBA_Count> (264)
3

>  <HBD_Count> (264)
2

>  <Num_RotatableBonds> (264)
2

$$$$
DCC-2036.cdx
csChFnd80/03021816032D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (265)
419

>  <Formula> (265)
C30H28FN7O3

>  <MolWeight> (265)
553.5868232

>  <Item Name> (265)
DCC-2036 (Rebastinib)

>  <Catalog Number> (265)
S2634

>  <Synonyms> (265)
N/A

>  <Target> (265)
Bcr-Abl

>  <Form> (265)
Free Base

>  <URL> (265)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (265)
1020172-07-9

>  <ALogP> (265)
5.14

>  <HBA_Count> (265)
6

>  <HBD_Count> (265)
3

>  <Num_RotatableBonds> (265)
7

$$$$
FELDENE (piroxicam).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (266)
420

>  <Formula> (266)
C15H13N3O4S

>  <MolWeight> (266)
331.34642

>  <Item Name> (266)
Piroxicam (Feldene)

>  <Catalog Number> (266)
S1713

>  <Synonyms> (266)
Roxam

>  <Target> (266)
COX

>  <Form> (266)
Free Base

>  <URL> (266)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

>  <CAS Number> (266)
36322-90-4

>  <ALogP> (266)
0.501

>  <HBA_Count> (266)
4

>  <HBD_Count> (266)
2

>  <Num_RotatableBonds> (266)
2

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (267)
423

>  <Formula> (267)
C20H32N5O8P

>  <MolWeight> (267)
501.470541

>  <Item Name> (267)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Catalog Number> (267)
S1718

>  <Synonyms> (267)
Bis-POM PMEA, Preveon, Hepsera

>  <Target> (267)
Reverse Transcriptase

>  <Form> (267)
Free Base

>  <URL> (267)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

>  <CAS Number> (267)
142340-99-6

>  <ALogP> (267)
1.666

>  <HBA_Count> (267)
10

>  <HBD_Count> (267)
1

>  <Num_RotatableBonds> (267)
15

$$$$
HIVID (zalcitabine).cdx
csChFnd80/03021816032D

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  1  2  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
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M  END
>  <Mol_ID> (268)
424

>  <Formula> (268)
C9H13N3O3

>  <MolWeight> (268)
211.21782

>  <Item Name> (268)
Zalcitabine

>  <Catalog Number> (268)
S1719

>  <Synonyms> (268)
Hivid, Dideoxycytidine

>  <Target> (268)
Reverse Transcriptase

>  <Form> (268)
Free Base

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

>  <CAS Number> (268)
7481-89-2

>  <ALogP> (268)
-0.991

>  <HBA_Count> (268)
3

>  <HBD_Count> (268)
2

>  <Num_RotatableBonds> (268)
2

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/03021816032D

 20 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (269)
437

>  <Formula> (269)
C15H14N4O

>  <MolWeight> (269)
266.29786

>  <Item Name> (269)
Nevirapine (Viramune)

>  <Catalog Number> (269)
S1742

>  <Synonyms> (269)
Viramune, BI-RG 587

>  <Target> (269)
Reverse Transcriptase

>  <Form> (269)
Free Base

>  <URL> (269)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

>  <CAS Number> (269)
129618-40-2

>  <ALogP> (269)
2.293

>  <HBA_Count> (269)
3

>  <HBD_Count> (269)
1

>  <Num_RotatableBonds> (269)
1

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/03021816032D

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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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M  END
>  <Mol_ID> (270)
438

>  <Formula> (270)
C21H26N2O7

>  <MolWeight> (270)
418.44034

>  <Item Name> (270)
Nimodipine (Nimotop)

>  <Catalog Number> (270)
S1747

>  <Synonyms> (270)
Nimotop

>  <Target> (270)
Autophagy,Calcium Channel

>  <Form> (270)
Free Base

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

>  <CAS Number> (270)
66085-59-4

>  <ALogP> (270)
2.361

>  <HBA_Count> (270)
5

>  <HBD_Count> (270)
1

>  <Num_RotatableBonds> (270)
10

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/03021816032D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8726    1.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (271)
441

>  <Formula> (271)
C46H54N6O8S2

>  <MolWeight> (271)
883.08636

>  <Item Name> (271)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (271)
S1763

>  <Synonyms> (271)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (271)
Dopamine Receptor

>  <Form> (271)
Fumarate

>  <URL> (271)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (271)
111974-72-2

>  <ALogP> (271)
-0.718

>  <HBA_Count> (271)
6

>  <HBD_Count> (271)
2

>  <Num_RotatableBonds> (271)
14

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/03021816032D

 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
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    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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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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M  END
>  <Mol_ID> (272)
445

>  <Formula> (272)
C18H18ClNS

>  <MolWeight> (272)
315.86022

>  <Item Name> (272)
Chlorprothixene

>  <Catalog Number> (272)
S1771

>  <Synonyms> (272)
Cloxan, Taractan, Truxal

>  <Target> (272)
Dopamine Receptor

>  <Form> (272)
Free Base

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

>  <CAS Number> (272)
113-59-7

>  <ALogP> (272)
5.123

>  <HBA_Count> (272)
0

>  <HBD_Count> (272)
0

>  <Num_RotatableBonds> (272)
3

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/03021816032D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (273)
449

>  <Formula> (273)
C8H12N4O5

>  <MolWeight> (273)
244.20468

>  <Item Name> (273)
Azacitidine (Vidaza)

>  <Catalog Number> (273)
S1782

>  <Synonyms> (273)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (273)
DNA/RNA Synthesis

>  <Form> (273)
Free Base

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

>  <CAS Number> (273)
320-67-2

>  <ALogP> (273)
-2.505

>  <HBA_Count> (273)
4

>  <HBD_Count> (273)
4

>  <Num_RotatableBonds> (273)
2

$$$$
ALTACE (ramipril).cdx
csChFnd80/03021816032D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (274)
454

>  <Formula> (274)
C23H32N2O5

>  <MolWeight> (274)
416.51058

>  <Item Name> (274)
Ramipril (Altace)

>  <Catalog Number> (274)
S1793

>  <Synonyms> (274)
Tritace

>  <Target> (274)
RAAS

>  <Form> (274)
Free Base

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

>  <CAS Number> (274)
87333-19-5

>  <ALogP> (274)
0.308

>  <HBA_Count> (274)
4

>  <HBD_Count> (274)
1

>  <Num_RotatableBonds> (274)
10

$$$$
Azatadine dimaleate.cdx
csChFnd80/03021816032D

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M  CFW  26 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (275)
460

>  <Formula> (275)
C28H30N2O8

>  <MolWeight> (275)
522.5464

>  <Item Name> (275)
Azatadine maleate

>  <Catalog Number> (275)
S3186

>  <Synonyms> (275)
N/A

>  <Target> (275)
Histamine Receptor

>  <Form> (275)
Maleate

>  <URL> (275)
http://www.selleckchem.com/products/azatadine-dimaleate.html

>  <CAS Number> (275)
3978-86-7

>  <ALogP> (275)
1.128

>  <HBA_Count> (275)
5

>  <HBD_Count> (275)
0

>  <Num_RotatableBonds> (275)
4

$$$$
Baricitinib.cdx
csChFnd80/03021816032D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (276)
461

>  <Formula> (276)
C16H17N7O2S

>  <MolWeight> (276)
371.41688

>  <Item Name> (276)
Baricitinib (LY3009104)

>  <Catalog Number> (276)
S2851

>  <Synonyms> (276)
INCB 28050

>  <Target> (276)
JAK

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

>  <CAS Number> (276)
1187594-09-7

>  <ALogP> (276)
0.36

>  <HBA_Count> (276)
5

>  <HBD_Count> (276)
1

>  <Num_RotatableBonds> (276)
5

$$$$
cimetidine.cdx
csChFnd80/03021816032D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    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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  1  6  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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M  END
>  <Mol_ID> (277)
466

>  <Formula> (277)
C10H16N6S

>  <MolWeight> (277)
252.33924

>  <Item Name> (277)
Cimetidine (Tagamet)

>  <Catalog Number> (277)
S1845

>  <Synonyms> (277)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (277)
NULL

>  <Form> (277)
Free Base

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

>  <CAS Number> (277)
51481-61-9

>  <ALogP> (277)
0.007

>  <HBA_Count> (277)
2

>  <HBD_Count> (277)
3

>  <Num_RotatableBonds> (277)
7

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/03021816032D

 35 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (278)
471

>  <Formula> (278)
C24H32N2O9

>  <MolWeight> (278)
492.51888

>  <Item Name> (278)
Enalapril maleate (Vasotec)

>  <Catalog Number> (278)
S1941

>  <Synonyms> (278)
Glioten, Renitec

>  <Target> (278)
Opioid Receptor

>  <Form> (278)
Maleate

>  <URL> (278)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (278)
76095-16-4

>  <ALogP> (278)
-0.502

>  <HBA_Count> (278)
6

>  <HBD_Count> (278)
1

>  <Num_RotatableBonds> (278)
12

$$$$
Nefiracetam.cdx
csChFnd80/03021816032D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (279)
476

>  <Formula> (279)
C14H18N2O2

>  <MolWeight> (279)
246.30492

>  <Item Name> (279)
Nefiracetam (Translon)

>  <Catalog Number> (279)
S1969

>  <Synonyms> (279)
DM 9384, Translon, DZL-221

>  <Target> (279)
GABA Receptor

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

>  <CAS Number> (279)
77191-36-7

>  <ALogP> (279)
1.443

>  <HBA_Count> (279)
2

>  <HBD_Count> (279)
1

>  <Num_RotatableBonds> (279)
3

$$$$
Nicorandil.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (280)
477

>  <Formula> (280)
C8H9N3O4

>  <MolWeight> (280)
211.17476

>  <Item Name> (280)
Nicorandil (Ikorel)

>  <Catalog Number> (280)
S1971

>  <Synonyms> (280)
Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Sigmart

>  <Target> (280)
Potassium Channel

>  <Form> (280)
Free Base

>  <URL> (280)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

>  <CAS Number> (280)
65141-46-0

>  <ALogP> (280)
1.758

>  <HBA_Count> (280)
3

>  <HBD_Count> (280)
1

>  <Num_RotatableBonds> (280)
5

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/03021816032D

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    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (281)
479

>  <Formula> (281)
C18H24BrNO4

>  <MolWeight> (281)
398.29146

>  <Item Name> (281)
Methscopolamine (Pamine)

>  <Catalog Number> (281)
S1978

>  <Synonyms> (281)
N/A

>  <Target> (281)
AChR

>  <Form> (281)
quaternary-N bromide salt

>  <URL> (281)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (281)
155-41-9

>  <ALogP> (281)
-2.949

>  <HBA_Count> (281)
3

>  <HBD_Count> (281)
1

>  <Num_RotatableBonds> (281)
5

$$$$
untitled.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (282)
481

>  <Formula> (282)
C23H23ClFNO5

>  <MolWeight> (282)
447.8838232

>  <Item Name> (282)
Elvitegravir (GS-9137)

>  <Catalog Number> (282)
S2001

>  <Synonyms> (282)
N/A

>  <Target> (282)
Integrase

>  <Form> (282)
Free Base

>  <URL> (282)
http://www.selleckchem.com/products/Elvitegravir.html

>  <CAS Number> (282)
697761-98-1

>  <ALogP> (282)
4.665

>  <HBA_Count> (282)
3

>  <HBD_Count> (282)
1

>  <Num_RotatableBonds> (282)
7

$$$$
Raltegravir.cdx
csChFnd80/03021816032D

 32 34  0  0  0  0  0  0  0  0999 V2000
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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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M  END
>  <Mol_ID> (283)
483

>  <Formula> (283)
C20H21FN6O5

>  <MolWeight> (283)
444.4163432

>  <Item Name> (283)
Raltegravir (MK-0518)

>  <Catalog Number> (283)
S2005

>  <Synonyms> (283)
Isentress

>  <Target> (283)
Integrase

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <CAS Number> (283)
518048-05-0

>  <ALogP> (283)
-0.291

>  <HBA_Count> (283)
7

>  <HBD_Count> (283)
3

>  <Num_RotatableBonds> (283)
6

$$$$
pyrimethamine.cdx
csChFnd80/03021816032D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 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
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (284)
484

>  <Formula> (284)
C12H13ClN4

>  <MolWeight> (284)
248.71142

>  <Item Name> (284)
Pyrimethamine

>  <Catalog Number> (284)
S2006

>  <Synonyms> (284)
Daraprim

>  <Target> (284)
NULL

>  <Form> (284)
Free Base

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

>  <CAS Number> (284)
58-14-0

>  <ALogP> (284)
2.75

>  <HBA_Count> (284)
2

>  <HBD_Count> (284)
2

>  <Num_RotatableBonds> (284)
2

$$$$
Synephrine.cdx
csChFnd80/03021816032D

 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> (285)
491

>  <Formula> (285)
C9H13NO2

>  <MolWeight> (285)
167.20502

>  <Item Name> (285)
Synephrine (Oxedrine)

>  <Catalog Number> (285)
S2362

>  <Synonyms> (285)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (285)
Androgen Receptor

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

>  <CAS Number> (285)
94-07-5

>  <ALogP> (285)
0.615

>  <HBA_Count> (285)
0

>  <HBD_Count> (285)
3

>  <Num_RotatableBonds> (285)
3

$$$$
Indirubin.cdx
csChFnd80/03021816032D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    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  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  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 11  1  0  0  0  0
 13 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
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (286)
510

>  <Formula> (286)
C16H10N2O2

>  <MolWeight> (286)
262.2628

>  <Item Name> (286)
Indirubin

>  <Catalog Number> (286)
S2386

>  <Synonyms> (286)
N/A

>  <Target> (286)
GSK-3

>  <Form> (286)
Free Base

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

>  <CAS Number> (286)
479-41-4

>  <ALogP> (286)
1.876

>  <HBA_Count> (286)
2

>  <HBD_Count> (286)
2

>  <Num_RotatableBonds> (286)
0

$$$$
Polydatin.cdx
csChFnd80/03021816032D

 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
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   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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
  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
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 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> (287)
513

>  <Formula> (287)
C20H22O8

>  <MolWeight> (287)
390.38388

>  <Item Name> (287)
Polydatin(Piceid)

>  <Catalog Number> (287)
S2390

>  <Synonyms> (287)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside

>  <Target> (287)
Phospholipase (e.g. PLA)

>  <Form> (287)
Free Base

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

>  <CAS Number> (287)
65914-17-2

>  <ALogP> (287)
1.16

>  <HBA_Count> (287)
2

>  <HBD_Count> (287)
6

>  <Num_RotatableBonds> (287)
5

$$$$
Naringenin.cdx
csChFnd80/03021816032D

 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
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P450

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Free Base

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480-41-1

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525

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C16H21NO3

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S-(+)-Rolipram

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S2127

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N/A

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PDE

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Free Base

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85416-73-5

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2.349

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3

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1

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4

$$$$
Roflumilast.cdx
csChFnd80/03021816032D

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>  <Formula> (290)
C17H14Cl2F2N2O3

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Roflumilast (Daxas)

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S2131

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Daxas

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PDE

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Free Base

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http://www.selleckchem.com/products/Roflumilast(Daxas).html

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162401-32-3

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4.402

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4

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1

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7

$$$$
E7080.cdx
csChFnd80/03021816032D

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C21H19ClN4O4

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E7080 (Lenvatinib)

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VEGFR

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Free Base

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417716-92-8

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$$$$
AZD8330.cdx
csChFnd80/03021816032D

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$$$$
Ethynodiol diacetate.cdx
csChFnd80/03021816032D

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Ethynodiol diacetate

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S3160

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N/A

>  <Target> (293)
Estrogen/progestogen Receptor

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Free Base

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http://www.selleckchem.com/products/ethynodiol-diacetate.html

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297-76-7

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4.973

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4

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0

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4

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (294)
533

>  <Formula> (294)
C17H22ClNO

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291.81568

>  <Item Name> (294)
Atomoxetine HCl

>  <Catalog Number> (294)
S3175

>  <Synonyms> (294)
N/A

>  <Target> (294)
5-HT Receptor

>  <Form> (294)
HCl

>  <URL> (294)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

>  <CAS Number> (294)
82248-59-7

>  <ALogP> (294)
3.959

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1

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1

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6

$$$$
BRL54443.cdx
csChFnd80/03021816032D

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534

>  <Formula> (295)
C14H18N2O

>  <MolWeight> (295)
230.30552

>  <Item Name> (295)
BRL 54443

>  <Catalog Number> (295)
S2852

>  <Synonyms> (295)
N/A

>  <Target> (295)
5-HT Receptor

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/brl-54443.html

>  <CAS Number> (295)
57477-39-1

>  <ALogP> (295)
2.572

>  <HBA_Count> (295)
0

>  <HBD_Count> (295)
2

>  <Num_RotatableBonds> (295)
1

$$$$
GSK 1292263.cdx
csChFnd80/03021816032D

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535

>  <Formula> (296)
C23H28N4O4S

>  <MolWeight> (296)
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>  <Item Name> (296)
GSK1292263

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GPR

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Free Base

>  <URL> (296)
http://www.selleckchem.com/products/GSK1292263.html

>  <CAS Number> (296)
1032823-75-8

>  <ALogP> (296)
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7

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0

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7

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (297)
539

>  <Formula> (297)
C20H24ClN

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313.86426

>  <Item Name> (297)
Amitriptyline HCl

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S3183

>  <Synonyms> (297)
N/A

>  <Target> (297)
5-HT Receptor

>  <Form> (297)
HCl

>  <URL> (297)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

>  <CAS Number> (297)
549-18-8

>  <ALogP> (297)
5.154

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0

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0

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3

$$$$
KW2449.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (298)
543

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C20H20N4O

>  <MolWeight> (298)
332.399

>  <Item Name> (298)
KW 2449

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S2158

>  <Synonyms> (298)
N/A

>  <Target> (298)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (298)
Free Base

>  <URL> (298)
http://www.selleckchem.com/products/KW-2449.html

>  <CAS Number> (298)
1000669-72-6

>  <ALogP> (298)
2.723

>  <HBA_Count> (298)
2

>  <HBD_Count> (298)
2

>  <Num_RotatableBonds> (298)
3

$$$$
raf265.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (299)
545

>  <Formula> (299)
C24H16F6N6O

>  <MolWeight> (299)
518.4138592

>  <Item Name> (299)
RAF265 (CHIR-265)

>  <Catalog Number> (299)
S2161

>  <Synonyms> (299)
N/A

>  <Target> (299)
Raf, VEGFR

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

>  <CAS Number> (299)
927880-90-8

>  <ALogP> (299)
6.469

>  <HBA_Count> (299)
4

>  <HBD_Count> (299)
2

>  <Num_RotatableBonds> (299)
7

$$$$

csChFnd80/03021816032D

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>  <Mol_ID> (300)
546

>  <Formula> (300)
C24H30ClN3O5

>  <MolWeight> (300)
475.9651

>  <Item Name> (300)
ITF2357 (Givinostat)

>  <Catalog Number> (300)
S2170

>  <Synonyms> (300)
N/A

>  <Target> (300)
HDAC

>  <Form> (300)
HCl & hydrate

>  <URL> (300)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

>  <CAS Number> (300)
732302-99-7

>  <ALogP> (300)
4.046

>  <HBA_Count> (300)
3

>  <HBD_Count> (300)
2

>  <Num_RotatableBonds> (300)
9

$$$$
AG14361.cdx
csChFnd80/03021816032D

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548

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C19H20N4O

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AG14361

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S2178

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N/A

>  <Target> (301)
PARP

>  <Form> (301)
Free Base

>  <URL> (301)
http://www.selleckchem.com/products/AG14361.html

>  <CAS Number> (301)
328543-09-5

>  <ALogP> (301)
2.576

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2

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1

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3

$$$$
LY2784544.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (302)
549

>  <Formula> (302)
C23H25ClFN7O

>  <MolWeight> (302)
469.9423032

>  <Item Name> (302)
Gandotinib (LY2784544)

>  <Catalog Number> (302)
S2179

>  <Synonyms> (302)
N/A

>  <Target> (302)
JAK

>  <Form> (302)
Free Base

>  <URL> (302)
http://www.selleckchem.com/products/LY2784544.html

>  <CAS Number> (302)
1229236-86-5

>  <ALogP> (302)
3.938

>  <HBA_Count> (302)
4

>  <HBD_Count> (302)
2

>  <Num_RotatableBonds> (302)
6

$$$$
Oxybutynin chloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (303)
552

>  <Formula> (303)
C22H32ClNO3

>  <MolWeight> (303)
393.94738

>  <Item Name> (303)
Oxybutynin chloride

>  <Catalog Number> (303)
S3117

>  <Synonyms> (303)
N/A

>  <Target> (303)
AChR

>  <Form> (303)
Chloride

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

>  <CAS Number> (303)
1508-65-2

>  <ALogP> (303)
5.028

>  <HBA_Count> (303)
2

>  <HBD_Count> (303)
0

>  <Num_RotatableBonds> (303)
10

$$$$
MLN9708.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (304)
553

>  <Formula> (304)
C20H23BCl2N2O9

>  <MolWeight> (304)
517.12162

>  <Item Name> (304)
MLN9708

>  <Catalog Number> (304)
S2181

>  <Synonyms> (304)
N/A

>  <Target> (304)
Proteasome

>  <Form> (304)
Free Base

>  <URL> (304)
http://www.selleckchem.com/products/MLN9708.html

>  <CAS Number> (304)
1201902-80-8

>  <ALogP> (304)
3.497

>  <HBA_Count> (304)
7

>  <HBD_Count> (304)
2

>  <Num_RotatableBonds> (304)
10

$$$$
Avasimibe.cdx
csChFnd80/03021816032D

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CI-1011

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P450

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Free Base

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EGFR, HER2

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Free Base

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848942-61-0

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3.485

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PLK

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Free Base

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$$$$
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Pim

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Free Base

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1025065-69-3

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5.206

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BMS794833

>  <Target> (310)
c-Met, VEGFR

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Free Base

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http://www.selleckchem.com/products/BMS-794833.html

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1174046-72-0

>  <ALogP> (310)
2.85

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4

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3

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5

$$$$
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561

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C26H20F3N7O

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NVP-BHG712

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N/A

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VEGFR, Src, Raf, Bcr-Abl

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Free Base

>  <URL> (311)
http://www.selleckchem.com/products/NVP-BHG712.html

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940310-85-0

>  <ALogP> (311)
4.871

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5

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562

>  <Formula> (312)
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>  <Item Name> (312)
OSI-420 (Desmethyl Erlotinib)

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CP-473420

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EGFR

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Hydrochloride

>  <URL> (312)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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183320-51-6

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Lentaron(R), 17-dione, CGP-32349, NSC 282175

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566-48-3

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C18H16F2N6

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AZ 960

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S2214

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JAK

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Free Base

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905586-69-8

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2

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3

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M  END
>  <Mol_ID> (317)
567

>  <Formula> (317)
C25H23F3N4O2

>  <MolWeight> (317)
468.4709296

>  <Item Name> (317)
Mubritinib (TAK 165)

>  <Catalog Number> (317)
S2216

>  <Synonyms> (317)
TAK 165, TAK165

>  <Target> (317)
HER2

>  <Form> (317)
Free Base

>  <URL> (317)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (317)
366017-09-6

>  <ALogP> (317)
5.844

>  <HBA_Count> (317)
5

>  <HBD_Count> (317)
0

>  <Num_RotatableBonds> (317)
11

$$$$
irinotecan.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (318)
568

>  <Formula> (318)
C33H45ClN4O9

>  <MolWeight> (318)
677.1848

>  <Item Name> (318)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (318)
S2217

>  <Synonyms> (318)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (318)
Topoisomerase

>  <Form> (318)
HCl & trihydrate

>  <URL> (318)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (318)
136572-09-3

>  <ALogP> (318)
3.446

>  <HBA_Count> (318)
6

>  <HBD_Count> (318)
0

>  <Num_RotatableBonds> (318)
5

$$$$
PP442.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (319)
569

>  <Formula> (319)
C16H16N6O

>  <MolWeight> (319)
308.33784

>  <Item Name> (319)
Torkinib (PP242)

>  <Catalog Number> (319)
S2218

>  <Synonyms> (319)
TORKinib

>  <Target> (319)
mTOR

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/PP242.html

>  <CAS Number> (319)
1092351-67-1

>  <ALogP> (319)
2.908

>  <HBA_Count> (319)
3

>  <HBD_Count> (319)
3

>  <Num_RotatableBonds> (319)
2

$$$$
CYT 387.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (320)
570

>  <Formula> (320)
C23H22N6O2

>  <MolWeight> (320)
414.45978

>  <Item Name> (320)
Momelotinib (CYT387)

>  <Catalog Number> (320)
S2219

>  <Synonyms> (320)
CYT 11387

>  <Target> (320)
JAK

>  <Form> (320)
Free Base

>  <URL> (320)
http://www.selleckchem.com/products/Cyt387.html

>  <CAS Number> (320)
1056634-68-4

>  <ALogP> (320)
2.857

>  <HBA_Count> (320)
4

>  <HBD_Count> (320)
2

>  <Num_RotatableBonds> (320)
6

$$$$
SB 590885.cdx
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Raf

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Free Base

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405554-55-4

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4.503

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4

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1

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7

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/03021816032D

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EGCG

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DNA Methyltransferase,HER2,Telomerase,EGFR

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989-51-5

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Apigenin.cdx
csChFnd80/03021816032D

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Apigenin

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P450

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Free Base

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520-36-5

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$$$$
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Asiatic acid

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S2266

>  <Synonyms> (324)
N/A

>  <Target> (324)
p38 MAPK

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/Asiatic-acid.html

>  <CAS Number> (324)
464-92-6

>  <ALogP> (324)
4.435

>  <HBA_Count> (324)
1

>  <HBD_Count> (324)
3

>  <Num_RotatableBonds> (324)
2

$$$$
Baicalein.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (325)
583

>  <Formula> (325)
C15H10O5

>  <MolWeight> (325)
270.2369

>  <Item Name> (325)
Baicalein

>  <Catalog Number> (325)
S2268

>  <Synonyms> (325)
N/A

>  <Target> (325)
P450

>  <Form> (325)
Free Base

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

>  <CAS Number> (325)
491-67-8

>  <ALogP> (325)
2.41

>  <HBA_Count> (325)
2

>  <HBD_Count> (325)
3

>  <Num_RotatableBonds> (325)
1

$$$$
VX 765.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (326)
587

>  <Formula> (326)
C24H33ClN4O6

>  <MolWeight> (326)
508.99502

>  <Item Name> (326)
Belnacasan (VX-765)

>  <Catalog Number> (326)
S2228

>  <Synonyms> (326)
N/A

>  <Target> (326)
Caspase

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/VX-765.html

>  <CAS Number> (326)
273404-37-8

>  <ALogP> (326)
1.698

>  <HBA_Count> (326)
6

>  <HBD_Count> (326)
3

>  <Num_RotatableBonds> (326)
8

$$$$
Cryptotanshinone.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (327)
595

>  <Formula> (327)
C19H20O3

>  <MolWeight> (327)
296.3603

>  <Item Name> (327)
Cryptotanshinone

>  <Catalog Number> (327)
S2285

>  <Synonyms> (327)
N/A

>  <Target> (327)
STAT

>  <Form> (327)
Free Base

>  <URL> (327)
http://www.selleckchem.com/products/Cryptotanshinone.html

>  <CAS Number> (327)
35825-57-1

>  <ALogP> (327)
3.761

>  <HBA_Count> (327)
3

>  <HBD_Count> (327)
0

>  <Num_RotatableBonds> (327)
0

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (328)
596

>  <Formula> (328)
C20H25ClN2O5

>  <MolWeight> (328)
408.8759

>  <Item Name> (328)
Amlodipine (Norvasc)

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S1905

>  <Synonyms> (328)
Istin, Norvasc, Caduet

>  <Target> (328)
Calcium Channel

>  <Form> (328)
Free Base

>  <URL> (328)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

>  <CAS Number> (328)
88150-42-9

>  <ALogP> (328)
1.576

>  <HBA_Count> (328)
5

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2

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10

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (329)
602

>  <Formula> (329)
C20H16N2O5

>  <MolWeight> (329)
364.35144

>  <Item Name> (329)
10-Hydroxycamptothecin

>  <Catalog Number> (329)
S2423

>  <Synonyms> (329)
N/A

>  <Target> (329)
Topoisomerase

>  <Form> (329)
Free Base

>  <URL> (329)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (329)
19685-09-7

>  <ALogP> (329)
1.504

>  <HBA_Count> (329)
4

>  <HBD_Count> (329)
1

>  <Num_RotatableBonds> (329)
1

$$$$
Tolbutamide.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (330)
609

>  <Formula> (330)
C12H18N2O3S

>  <MolWeight> (330)
270.34792

>  <Item Name> (330)
Tolbutamide

>  <Catalog Number> (330)
S2443

>  <Synonyms> (330)
N/A

>  <Target> (330)
Potassium Channel

>  <Form> (330)
Free Base

>  <URL> (330)
http://www.selleckchem.com/products/tolbutamide.html

>  <CAS Number> (330)
64-77-7

>  <ALogP> (330)
2.336

>  <HBA_Count> (330)
3

>  <HBD_Count> (330)
2

>  <Num_RotatableBonds> (330)
5

$$$$
Hesperetin.cdx
csChFnd80/03021816032D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (331)
610

>  <Formula> (331)
C16H14O6

>  <MolWeight> (331)
302.27876

>  <Item Name> (331)
Hesperetin

>  <Catalog Number> (331)
S2308

>  <Synonyms> (331)
N/A

>  <Target> (331)
Histamine Receptor

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/Hesperetin.html

>  <CAS Number> (331)
520-33-2

>  <ALogP> (331)
2.357

>  <HBA_Count> (331)
3

>  <HBD_Count> (331)
3

>  <Num_RotatableBonds> (331)
2

$$$$
Honokiol.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (332)
612

>  <Formula> (332)
C18H18O2

>  <MolWeight> (332)
266.33432

>  <Item Name> (332)
Honokiol

>  <Catalog Number> (332)
S2310

>  <Synonyms> (332)
N/A

>  <Target> (332)
Akt, MEK

>  <Form> (332)
Free Base

>  <URL> (332)
http://www.selleckchem.com/products/Honokiol.html

>  <CAS Number> (332)
35354-74-6

>  <ALogP> (332)
4.88

>  <HBA_Count> (332)
0

>  <HBD_Count> (332)
2

>  <Num_RotatableBonds> (332)
5

$$$$
Icariin.cdx
csChFnd80/03021816032D

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 29 47  1  0  0  0  0
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M  END
>  <Mol_ID> (333)
614

>  <Formula> (333)
C33H40O15

>  <MolWeight> (333)
676.6617

>  <Item Name> (333)
Icariin

>  <Catalog Number> (333)
S2312

>  <Synonyms> (333)
N/A

>  <Target> (333)
PDE

>  <Form> (333)
Free Base

>  <URL> (333)
http://www.selleckchem.com/products/Icariin.html

>  <CAS Number> (333)
489-32-7

>  <ALogP> (333)
0.983

>  <HBA_Count> (333)
7

>  <HBD_Count> (333)
8

>  <Num_RotatableBonds> (333)
9

$$$$
Luteolin.cdx
csChFnd80/03021816032D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    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    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  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    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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 10  5  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (334)
619

>  <Formula> (334)
C15H10O6

>  <MolWeight> (334)
286.2363

>  <Item Name> (334)
Luteolin

>  <Catalog Number> (334)
S2320

>  <Synonyms> (334)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (334)
PDE

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (334)
491-70-3

>  <ALogP> (334)
2.168

>  <HBA_Count> (334)
2

>  <HBD_Count> (334)
4

>  <Num_RotatableBonds> (334)
1

$$$$
matrine.cdx
csChFnd80/03021816032D

 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
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    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    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  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
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (335)
621

>  <Formula> (335)
C15H24N2O

>  <MolWeight> (335)
248.36386

>  <Item Name> (335)
Matrine ((+)-Matrine)

>  <Catalog Number> (335)
S2322

>  <Synonyms> (335)
(+)-Matrine

>  <Target> (335)
Opioid Receptor

>  <Form> (335)
Free Base

>  <URL> (335)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (335)
519-02-8

>  <ALogP> (335)
1.417

>  <HBA_Count> (335)
1

>  <HBD_Count> (335)
0

>  <Num_RotatableBonds> (335)
0

$$$$
Myricetin.cdx
csChFnd80/03021816032D

 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
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    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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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (336)
624

>  <Formula> (336)
C15H10O8

>  <MolWeight> (336)
318.2351

>  <Item Name> (336)
Myricetin (Cannabiscetin)

>  <Catalog Number> (336)
S2326

>  <Synonyms> (336)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (336)
NULL

>  <Form> (336)
Free Base

>  <URL> (336)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

>  <CAS Number> (336)
529-44-2

>  <ALogP> (336)
1.388

>  <HBA_Count> (336)
2

>  <HBD_Count> (336)
6

>  <Num_RotatableBonds> (336)
1

$$$$
Parthenolide.cdx
csChFnd80/03021816032D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.7240    0.0000 C   0  0  2  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 16  2  0  0  0  0
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  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (337)
635

>  <Formula> (337)
C15H20O3

>  <MolWeight> (337)
248.3175

>  <Item Name> (337)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (337)
S2341

>  <Synonyms> (337)
N/A

>  <Target> (337)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (337)
Free Base

>  <URL> (337)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

>  <CAS Number> (337)
20554-84-1

>  <ALogP> (337)
2.923

>  <HBA_Count> (337)
3

>  <HBD_Count> (337)
0

>  <Num_RotatableBonds> (337)
0

$$$$
Sodium Danshensu.cdx
csChFnd80/03021816032D

 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
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    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (338)
645

>  <Formula> (338)
C9H9NaO5

>  <MolWeight> (338)
220.15453

>  <Item Name> (338)
Sodium Danshensu

>  <Catalog Number> (338)
S2401

>  <Synonyms> (338)
N/A

>  <Target> (338)
P450

>  <Form> (338)
Sodium Salt

>  <URL> (338)
http://www.selleckchem.com/products/Sodium-Danshensu.html

>  <CAS Number> (338)
67920-52-9

>  <ALogP> (338)
-0.795

>  <HBA_Count> (338)
0

>  <HBD_Count> (338)
3

>  <Num_RotatableBonds> (338)
3

$$$$
Chrysophanic acid.cdx
csChFnd80/03021816032D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    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
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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 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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (339)
647

>  <Formula> (339)
C15H10O4

>  <MolWeight> (339)
254.2375

>  <Item Name> (339)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (339)
S2406

>  <Synonyms> (339)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (339)
EGFR, mTOR

>  <Form> (339)
Free Base

>  <URL> (339)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (339)
481-74-3

>  <ALogP> (339)
2.81

>  <HBA_Count> (339)
2

>  <HBD_Count> (339)
2

>  <Num_RotatableBonds> (339)
0

$$$$
Amantadine HCl.cdx
csChFnd80/03021816032D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (340)
649

>  <Formula> (340)
C10H18ClN

>  <MolWeight> (340)
187.70962

>  <Item Name> (340)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (340)
S2451

>  <Synonyms> (340)
Symmetrel

>  <Target> (340)
Dopamine Receptor

>  <Form> (340)
Hydrochloride

>  <URL> (340)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (340)
665-66-7

>  <ALogP> (340)
1.877

>  <HBA_Count> (340)
0

>  <HBD_Count> (340)
1

>  <Num_RotatableBonds> (340)
0

$$$$
Amfebutamone HCl.cdx
csChFnd80/03021816032D

 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> (341)
650

>  <Formula> (341)
C13H19Cl2NO

>  <MolWeight> (341)
276.20206

>  <Item Name> (341)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (341)
S2452

>  <Synonyms> (341)
Wellbutrin, Zyban, Budeprion

>  <Target> (341)
Dopamine Receptor

>  <Form> (341)
Hydrochloride

>  <URL> (341)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (341)
31677-93-7

>  <ALogP> (341)
3.501

>  <HBA_Count> (341)
1

>  <HBD_Count> (341)
1

>  <Num_RotatableBonds> (341)
4

$$$$
Benserazide hydrochloride.cdx
csChFnd80/03021816032D

 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
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (342)
651

>  <Formula> (342)
C10H16ClN3O5

>  <MolWeight> (342)
293.70414

>  <Item Name> (342)
Benserazide HCl

>  <Catalog Number> (342)
S2453

>  <Synonyms> (342)
Serazide

>  <Target> (342)
Dopamine Receptor

>  <Form> (342)
Hydrochloride

>  <URL> (342)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (342)
14919-77-8

>  <ALogP> (342)
-1.245

>  <HBA_Count> (342)
1

>  <HBD_Count> (342)
7

>  <Num_RotatableBonds> (342)
5

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/03021816032D

 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
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (343)
652

>  <Formula> (343)
C18H29ClN2O

>  <MolWeight> (343)
324.88866

>  <Item Name> (343)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (343)
S2454

>  <Synonyms> (343)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (343)
Sodium Channel

>  <Form> (343)
Hydrochloride

>  <URL> (343)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (343)
18010-40-7

>  <ALogP> (343)
4.692

>  <HBA_Count> (343)
1

>  <HBD_Count> (343)
1

>  <Num_RotatableBonds> (343)
5

$$$$
Astragaloside A.cdx
csChFnd80/03021816032D

 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
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    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  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 11  1  0  0  0  0
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 27 22  1  0  0  0  0
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 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  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
 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
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  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
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 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (344)
653

>  <Formula> (344)
C41H68O14

>  <MolWeight> (344)
784.97022

>  <Item Name> (344)
Astragaloside A

>  <Catalog Number> (344)
S2415

>  <Synonyms> (344)
Cyclosiversioside F

>  <Target> (344)
Calcium Channel

>  <Form> (344)
Free Base

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

>  <CAS Number> (344)
83207-58-3

>  <ALogP> (344)
-0.348

>  <HBA_Count> (344)
5

>  <HBD_Count> (344)
8

>  <Num_RotatableBonds> (344)
7

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/03021816032D

 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
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (345)
654

>  <Formula> (345)
C7H17ClN2O2

>  <MolWeight> (345)
196.67508

>  <Item Name> (345)
Bethanechol chloride

>  <Catalog Number> (345)
S2455

>  <Synonyms> (345)
N/A

>  <Target> (345)
AChR

>  <Form> (345)
quaternary-N Chloride salt

>  <URL> (345)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

>  <CAS Number> (345)
590-63-6

>  <ALogP> (345)
-3.702

>  <HBA_Count> (345)
2

>  <HBD_Count> (345)
1

>  <Num_RotatableBonds> (345)
4

$$$$
Chlorpromazine HCl.cdx
csChFnd80/03021816032D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    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
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    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
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  3  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
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 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (346)
655

>  <Formula> (346)
C17H20Cl2N2S

>  <MolWeight> (346)
355.3251

>  <Item Name> (346)
Chlorpromazine HCl

>  <Catalog Number> (346)
S2456

>  <Synonyms> (346)
Promacid

>  <Target> (346)
Dopamine Receptor, Potassium Channel

>  <Form> (346)
Hydrochloride

>  <URL> (346)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (346)
69-09-0

>  <ALogP> (346)
5.121

>  <HBA_Count> (346)
0

>  <HBD_Count> (346)
0

>  <Num_RotatableBonds> (346)
4

$$$$
Clonidine HCl.cdx
csChFnd80/03021816032D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    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
  5  8  1  0  0  0  0
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  4 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  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (347)
657

>  <Formula> (347)
C9H10Cl3N3

>  <MolWeight> (347)
266.5548

>  <Item Name> (347)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (347)
S2458

>  <Synonyms> (347)
Catapres

>  <Target> (347)
Adrenergic Receptor

>  <Form> (347)
Hydrochloride

>  <URL> (347)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (347)
4205-91-8

>  <ALogP> (347)
2.736

>  <HBA_Count> (347)
1

>  <HBD_Count> (347)
2

>  <Num_RotatableBonds> (347)
2

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/03021816032D

 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  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  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
    3.6331    3.4951    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
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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  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  2  0  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (348)
659

>  <Formula> (348)
C19H28O2

>  <MolWeight> (348)
288.42442

>  <Item Name> (348)
Dehydroepiandrosterone (DHEA)

>  <Catalog Number> (348)
S2604

>  <Synonyms> (348)
DHEA

>  <Target> (348)
Androgen Receptor

>  <Form> (348)
Free Base

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

>  <CAS Number> (348)
53-43-0

>  <ALogP> (348)
3.338

>  <HBA_Count> (348)
1

>  <HBD_Count> (348)
1

>  <Num_RotatableBonds> (348)
0

$$$$
Domperidone.cdx
csChFnd80/03021816032D

 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
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.8704    2.8503    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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> (349)
660

>  <Formula> (349)
C22H24ClN5O2

>  <MolWeight> (349)
425.91126

>  <Item Name> (349)
Domperidone (Motilium)

>  <Catalog Number> (349)
S2461

>  <Synonyms> (349)
Motilium, Motillium, Motinorm, Costi

>  <Target> (349)
Dopamine Receptor

>  <Form> (349)
Free Base

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

>  <CAS Number> (349)
57808-66-9

>  <ALogP> (349)
2.453

>  <HBA_Count> (349)
2

>  <HBD_Count> (349)
2

>  <Num_RotatableBonds> (349)
5

$$$$
Gallamine triethiodide.cdx
csChFnd80/03021816032D

 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
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   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
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (350)
664

>  <Formula> (350)
C30H60I3N3O3

>  <MolWeight> (350)
891.52911

>  <Item Name> (350)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (350)
S2471

>  <Synonyms> (350)
Flaxedil

>  <Target> (350)
AChR

>  <Form> (350)
tri-quaternary-N iodide salt

>  <URL> (350)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (350)
65-29-2

>  <ALogP> (350)
-8.065

>  <HBA_Count> (350)
3

>  <HBD_Count> (350)
0

>  <Num_RotatableBonds> (350)
21

$$$$
Hexestrol.cdx
csChFnd80/03021816032D

 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
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    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
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  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
M  END
>  <Mol_ID> (351)
665

>  <Formula> (351)
C18H22O2

>  <MolWeight> (351)
270.36608

>  <Item Name> (351)
Hexestrol (Bibenzyl)

>  <Catalog Number> (351)
S2473

>  <Synonyms> (351)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex

>  <Target> (351)
Estrogen/progestogen Receptor

>  <Form> (351)
Free Base

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

>  <CAS Number> (351)
84-16-2

>  <ALogP> (351)
5.192

>  <HBA_Count> (351)
0

>  <HBD_Count> (351)
2

>  <Num_RotatableBonds> (351)
5

$$$$
Imatinib.cdx
csChFnd80/03021816032D

 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
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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  7  1  0  0  0  0
  9 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  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 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 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  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
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (352)
666

>  <Formula> (352)
C29H31N7O

>  <MolWeight> (352)
493.60274

>  <Item Name> (352)
Imatinib (STI571)

>  <Catalog Number> (352)
S2475

>  <Synonyms> (352)
STI571, Glivec

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/Imatinib(STI571).html

>  <CAS Number> (352)
152459-95-5

>  <ALogP> (352)
4.22

>  <HBA_Count> (352)
4

>  <HBD_Count> (352)
2

>  <Num_RotatableBonds> (352)
7

$$$$
Loperamide HCl.cdx
csChFnd80/03021816032D

 35 37  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  0  0  0  0  0  0  0  0  0  0
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    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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Opioid Receptor

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Hydrochloride

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http://www.selleckchem.com/products/Loperamide-hydrochloride.html

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34552-83-5

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Gamma-secretase

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Free Base

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http://www.selleckchem.com/products/ly-411575.html

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Src

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Flt, JAK, c-RET

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Free Base

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http://www.selleckchem.com/products/tg101209.html

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936091-14-4

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FXR

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http://www.selleckchem.com/products/Milrinone(Primacor).html

>  <CAS Number> (360)
78415-72-2

>  <ALogP> (360)
0.356

>  <HBA_Count> (360)
2

>  <HBD_Count> (360)
1

>  <Num_RotatableBonds> (360)
1

$$$$
nateglinide.cdx
csChFnd80/03021816032D

 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
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    7.2578    2.1000    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
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    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
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 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (361)
680

>  <Formula> (361)
C19H27NO3

>  <MolWeight> (361)
317.42258

>  <Item Name> (361)
Nateglinide (Starlix)

>  <Catalog Number> (361)
S2489

>  <Synonyms> (361)
Starlix

>  <Target> (361)
Potassium Channel

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

>  <CAS Number> (361)
105816-04-4

>  <ALogP> (361)
3.981

>  <HBA_Count> (361)
2

>  <HBD_Count> (361)
1

>  <Num_RotatableBonds> (361)
6

$$$$
Nitrendipine.cdx
csChFnd80/03021816032D

 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
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    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.8000    0.0000 C   0  0  3  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
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   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (362)
682

>  <Formula> (362)
C18H20N2O6

>  <MolWeight> (362)
360.3612

>  <Item Name> (362)
Nitrendipine

>  <Catalog Number> (362)
S2491

>  <Synonyms> (362)
N/A

>  <Target> (362)
Calcium Channel

>  <Form> (362)
Free Base

>  <URL> (362)
http://www.selleckchem.com/products/Nitrendipine.html

>  <CAS Number> (362)
39562-70-4

>  <ALogP> (362)
2.115

>  <HBA_Count> (362)
4

>  <HBD_Count> (362)
1

>  <Num_RotatableBonds> (362)
7

$$$$
Olopatadine HCl.cdx
csChFnd80/03021816032D

 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
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    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  8  1  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  4  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
M  END
>  <Mol_ID> (363)
685

>  <Formula> (363)
C21H24ClNO3

>  <MolWeight> (363)
373.87316

>  <Item Name> (363)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (363)
S2494

>  <Synonyms> (363)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (363)
Histamine Receptor

>  <Form> (363)
Hydrochloride

>  <URL> (363)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (363)
140462-76-6

>  <ALogP> (363)
0.92

>  <HBA_Count> (363)
2

>  <HBD_Count> (363)
0

>  <Num_RotatableBonds> (363)
5

$$$$
Ozagrel.cdx
csChFnd80/03021816032D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (364)
686

>  <Formula> (364)
C13H12N2O2

>  <MolWeight> (364)
228.24658

>  <Item Name> (364)
Ozagrel

>  <Catalog Number> (364)
S2496

>  <Synonyms> (364)
OKY 046

>  <Target> (364)
Factor Xa

>  <Form> (364)
Free Base

>  <URL> (364)
http://www.selleckchem.com/products/Ozagrel.html

>  <CAS Number> (364)
82571-53-7

>  <ALogP> (364)
1.604

>  <HBA_Count> (364)
2

>  <HBD_Count> (364)
0

>  <Num_RotatableBonds> (364)
4

$$$$
GSK2126458.cdx
csChFnd80/03021816032D

 36 40  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  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  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (365)
688

>  <Formula> (365)
C25H17F2N5O3S

>  <MolWeight> (365)
505.4959864

>  <Item Name> (365)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (365)
S2658

>  <Synonyms> (365)
N/A

>  <Target> (365)
PI3K, mTOR

>  <Form> (365)
Free Base

>  <URL> (365)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (365)
1086062-66-9

>  <ALogP> (365)
3.705

>  <HBA_Count> (365)
7

>  <HBD_Count> (365)
1

>  <Num_RotatableBonds> (365)
6

$$$$
Racecadotril.cdx
csChFnd80/03021816032D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 16 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (366)
690

>  <Formula> (366)
C21H23NO4S

>  <MolWeight> (366)
385.47662

>  <Item Name> (366)
Racecadotril (Acetorphan)

>  <Catalog Number> (366)
S2503

>  <Synonyms> (366)
Acetorphan

>  <Target> (366)
Opioid Receptor

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

>  <CAS Number> (366)
81110-73-8

>  <ALogP> (366)
3.128

>  <HBA_Count> (366)
4

>  <HBD_Count> (366)
1

>  <Num_RotatableBonds> (366)
11

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/03021816032D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 12  5  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20  1  1  6  0  0  0
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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> (367)
692

>  <Formula> (367)
C17H22BrNO4

>  <MolWeight> (367)
384.26488

>  <Item Name> (367)
Scopolamine hydrobromide

>  <Catalog Number> (367)
S2508

>  <Synonyms> (367)
N/A

>  <Target> (367)
AChR

>  <Form> (367)
Hydrobromide

>  <URL> (367)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (367)
114-49-8

>  <ALogP> (367)
1.314

>  <HBA_Count> (367)
3

>  <HBD_Count> (367)
1

>  <Num_RotatableBonds> (367)
5

$$$$
Sotalol HCl.cdx
csChFnd80/03021816032D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (368)
693

>  <Formula> (368)
C12H21ClN2O3S

>  <MolWeight> (368)
308.82474

>  <Item Name> (368)
Sotalol HCl

>  <Catalog Number> (368)
S2509

>  <Synonyms> (368)
Sotalex

>  <Target> (368)
Adrenergic Receptor

>  <Form> (368)
Hydrochloride

>  <URL> (368)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (368)
959-24-0

>  <ALogP> (368)
0.876

>  <HBA_Count> (368)
2

>  <HBD_Count> (368)
3

>  <Num_RotatableBonds> (368)
6

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/03021816032D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (369)
696

>  <Formula> (369)
C23H39ClN6O7S

>  <MolWeight> (369)
579.10976

>  <Item Name> (369)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (369)
S2515

>  <Synonyms> (369)
Levitra

>  <Target> (369)
PDE

>  <Form> (369)
Hydrochloride trihydrate

>  <URL> (369)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (369)
330808-88-3

>  <ALogP> (369)
2.109

>  <HBA_Count> (369)
6

>  <HBD_Count> (369)
1

>  <Num_RotatableBonds> (369)
8

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/03021816032D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    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
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  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (370)
697

>  <Formula> (370)
C20H24ClN

>  <MolWeight> (370)
313.86426

>  <Item Name> (370)
Maprotiline hydrochloride

>  <Catalog Number> (370)
S2517

>  <Synonyms> (370)
Deprilept, Ludiomil, Psymion

>  <Target> (370)
Reuptake inhibitor

>  <Form> (370)
Hydrochloride

>  <URL> (370)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

>  <CAS Number> (370)
10347-81-6

>  <ALogP> (370)
4.498

>  <HBA_Count> (370)
0

>  <HBD_Count> (370)
1

>  <Num_RotatableBonds> (370)
4

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/03021816032D

 17 18  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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 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
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (371)
698

>  <Formula> (371)
C14H15ClN2

>  <MolWeight> (371)
246.7353

>  <Item Name> (371)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (371)
S2519

>  <Synonyms> (371)
Naphcon, Albalon

>  <Target> (371)
Adrenergic Receptor

>  <Form> (371)
Hydrochloride

>  <URL> (371)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (371)
550-99-2

>  <ALogP> (371)
2.442

>  <HBA_Count> (371)
1

>  <HBD_Count> (371)
1

>  <Num_RotatableBonds> (371)
2

$$$$
Epinephrine bitartrate.cdx
csChFnd80/03021816032D

 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
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (372)
699

>  <Formula> (372)
C13H19NO9

>  <MolWeight> (372)
333.29126

>  <Item Name> (372)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (372)
S2521

>  <Synonyms> (372)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (372)
Adrenergic Receptor

>  <Form> (372)
tartrate 

>  <URL> (372)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (372)
51-42-3

>  <ALogP> (372)
-3.996

>  <HBA_Count> (372)
2

>  <HBD_Count> (372)
6

>  <Num_RotatableBonds> (372)
6

$$$$
L-Adrenaline.cdx
csChFnd80/03021816032D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  1  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
    6.0706    2.1073    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
  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (373)
700

>  <Formula> (373)
C9H13NO3

>  <MolWeight> (373)
183.20442

>  <Item Name> (373)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (373)
S2522

>  <Synonyms> (373)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (373)
Adrenergic Receptor

>  <Form> (373)
Free Base

>  <URL> (373)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (373)
51-43-4

>  <ALogP> (373)
0.372

>  <HBA_Count> (373)
0

>  <HBD_Count> (373)
4

>  <Num_RotatableBonds> (373)
3

$$$$
Phenytoin sodium.cdx
csChFnd80/03021816032D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    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  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 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  9  1  0  0  0  0
M  END
>  <Mol_ID> (374)
701

>  <Formula> (374)
C15H11N2NaO2

>  <MolWeight> (374)
274.24981

>  <Item Name> (374)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (374)
S2524

>  <Synonyms> (374)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (374)
Sodium Channel

>  <Form> (374)
Sodium Salt

>  <URL> (374)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (374)
630-93-3

>  <ALogP> (374)
2.084

>  <HBA_Count> (374)
2

>  <HBD_Count> (374)
1

>  <Num_RotatableBonds> (374)
2

$$$$
Dopamine hydrochloride.cdx
csChFnd80/03021816032D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (375)
703

>  <Formula> (375)
C8H12ClNO2

>  <MolWeight> (375)
189.63938

>  <Item Name> (375)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (375)
S2529

>  <Synonyms> (375)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (375)
Dopamine Receptor

>  <Form> (375)
Hydrochloride

>  <URL> (375)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (375)
62-31-7

>  <ALogP> (375)
1.155

>  <HBA_Count> (375)
0

>  <HBD_Count> (375)
3

>  <Num_RotatableBonds> (375)
2

$$$$
Asaraldehyde.cdx
csChFnd80/03021816032D

 14 14  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
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    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
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   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
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    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
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (376)
704

>  <Formula> (376)
C10H12O4

>  <MolWeight> (376)
196.19988

>  <Item Name> (376)
Asaraldehyde (Asaronaldehyde)

>  <Catalog Number> (376)
S2531

>  <Synonyms> (376)
Asaronaldehyde, Asarylaldehyde, NSC 89299

>  <Target> (376)
COX

>  <Form> (376)
Free Base

>  <URL> (376)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

>  <CAS Number> (376)
4460-86-0

>  <ALogP> (376)
1.54

>  <HBA_Count> (376)
4

>  <HBD_Count> (376)
0

>  <Num_RotatableBonds> (376)
4

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/03021816032D

 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
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    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
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   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
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  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> (377)
706

>  <Formula> (377)
C17H22ClNO3

>  <MolWeight> (377)
323.81448

>  <Item Name> (377)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (377)
S2533

>  <Synonyms> (377)
DU 21220; Miolene; NSC 291565

>  <Target> (377)
Adrenergic Receptor

>  <Form> (377)
Hydrochloride

>  <URL> (377)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (377)
23239-51-2

>  <ALogP> (377)
3.037

>  <HBA_Count> (377)
0

>  <HBD_Count> (377)
4

>  <Num_RotatableBonds> (377)
6

$$$$
untitled.cdx
csChFnd80/03021816032D

 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
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335    4.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    6.7035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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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 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (378)
710

>  <Formula> (378)
C19H18ClN3O5S

>  <MolWeight> (378)
435.88132

>  <Item Name> (378)
Rivaroxaban (Xarelto)

>  <Catalog Number> (378)
S3002

>  <Synonyms> (378)
N/A

>  <Target> (378)
Factor Xa

>  <Form> (378)
Free Base

>  <URL> (378)
http://www.selleckchem.com/products/Rivaroxaban.html

>  <CAS Number> (378)
366789-02-8

>  <ALogP> (378)
1.797

>  <HBA_Count> (378)
5

>  <HBD_Count> (378)
1

>  <Num_RotatableBonds> (378)
5

$$$$
fty720.cdx
csChFnd80/03021816032D

 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
    6.0622    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
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  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
  7  8  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> (379)
711

>  <Formula> (379)
C19H34ClNO2

>  <MolWeight> (379)
343.93176

>  <Item Name> (379)
Fingolimod (FTY720) HCl

>  <Catalog Number> (379)
S5002

>  <Synonyms> (379)
Gilenia

>  <Target> (379)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (379)
Hydrochloride

>  <URL> (379)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (379)
4.58

>  <HBA_Count> (379)
0

>  <HBD_Count> (379)
3

>  <Num_RotatableBonds> (379)
12

$$$$
untitled.cdx
csChFnd80/03021816032D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (380)
714

>  <Formula> (380)
C15H9FN2O3

>  <MolWeight> (380)
284.2419632

>  <Item Name> (380)
PTC124 (Ataluren)

>  <Catalog Number> (380)
S6003

>  <Synonyms> (380)
N/A

>  <Target> (380)
CFTR

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/PTC124.html

>  <CAS Number> (380)
775304-57-9

>  <ALogP> (380)
2.98

>  <HBA_Count> (380)
4

>  <HBD_Count> (380)
0

>  <Num_RotatableBonds> (380)
3

$$$$
untitled.cdx
csChFnd80/03021816032D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (381)
715

>  <Formula> (381)
C19H12F4N4O2

>  <MolWeight> (381)
404.3177928

>  <Item Name> (381)
VX-702

>  <Catalog Number> (381)
S6005

>  <Synonyms> (381)
N/A

>  <Target> (381)
p38 MAPK

>  <Form> (381)
Free Base

>  <URL> (381)
http://www.selleckchem.com/products/VX-702.html

>  <CAS Number> (381)
745833-23-2

>  <ALogP> (381)
3.682

>  <HBA_Count> (381)
3

>  <HBD_Count> (381)
2

>  <Num_RotatableBonds> (381)
4

$$$$
CP-690550 citrate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (382)
716

>  <Formula> (382)
C22H28N6O8

>  <MolWeight> (382)
504.49312

>  <Item Name> (382)
Tofacitinib citrate (CP-690550 citrate)

>  <Catalog Number> (382)
S5001

>  <Synonyms> (382)
N/A

>  <Target> (382)
JAK

>  <Form> (382)
Citrate

>  <URL> (382)
http://www.selleckchem.com/products/CP-690550.html

>  <CAS Number> (382)
540737-29-9

>  <ALogP> (382)
0.193

>  <HBA_Count> (382)
6

>  <HBD_Count> (382)
1

>  <Num_RotatableBonds> (382)
8

$$$$
Toremifene Citrate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (383)
717

>  <Formula> (383)
C32H36ClNO8

>  <MolWeight> (383)
598.08314

>  <Item Name> (383)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (383)
S1776

>  <Synonyms> (383)
Fareston, Acapodene

>  <Target> (383)
Estrogen/progestogen Receptor

>  <Form> (383)
Citrate

>  <URL> (383)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (383)
89778-27-8

>  <ALogP> (383)
1.945

>  <HBA_Count> (383)
4

>  <HBD_Count> (383)
0

>  <Num_RotatableBonds> (383)
14

$$$$
CAL-1011.cdx
csChFnd80/03021816032D

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PIK-294.cdx
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N/A

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VEGFR, PDGFR, c-Kit

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332012-40-5

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3.861

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Phenformin hydrochloride.cdx
csChFnd80/03021816032D

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727

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C10H16ClN5

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241.72054

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Phenformin hydrochloride

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S2542

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N/A

>  <Target> (389)
AMPK

>  <Form> (389)
Hydrochloride

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http://www.selleckchem.com/products/Phenformin-hydrochloride.html

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834-28-6

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1.339

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0

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3

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6

$$$$
AZD5438.cdx
csChFnd80/03021816032D

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728

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C18H21N5O2S

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371.45664

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AZD5438

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S2621

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N/A

>  <Target> (390)
CDK

>  <Form> (390)
Free Base

>  <URL> (390)
http://www.selleckchem.com/products/AZD5438.html

>  <CAS Number> (390)
602306-29-6

>  <ALogP> (390)
2.966

>  <HBA_Count> (390)
5

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1

>  <Num_RotatableBonds> (390)
5

$$$$
Nystatin A3.cdx
csChFnd80/03021816032D

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>  <Formula> (391)
C53H85NO20

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1056.2367

>  <Item Name> (391)
Nystatin (Fungicidin)

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S1934

>  <Synonyms> (391)
N/A

>  <Target> (391)
Others

>  <Form> (391)
Free Base

>  <URL> (391)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

>  <CAS Number> (391)
62997-67-5

>  <ALogP> (391)
-2.265

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8

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11

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5

$$$$
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730

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Omecamtiv mecarbil (CK-1827452)

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S2623

>  <Synonyms> (392)
CK-1827452, CK1827452

>  <Target> (392)
ATPase

>  <Form> (392)
Free Base

>  <URL> (392)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

>  <CAS Number> (392)
873697-71-3

>  <ALogP> (392)
1.794

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4

>  <HBD_Count> (392)
2

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5

$$$$
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csChFnd80/03021816032D

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731

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C26H41N3O5

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MG-132

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Proteasome

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Free Base

>  <URL> (393)
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133407-82-6

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4.371

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5

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3

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15

$$$$
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732

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N/A

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mTOR

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Free Base

>  <URL> (394)
http://www.selleckchem.com/products/OSI027.html

>  <CAS Number> (394)
936890-98-1

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3.376

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5

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2

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4

$$$$
PP121.cdx
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M  END
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733

>  <Formula> (395)
C17H17N7

>  <MolWeight> (395)
319.36378

>  <Item Name> (395)
PP-121

>  <Catalog Number> (395)
S2622

>  <Synonyms> (395)
N/A

>  <Target> (395)
DNA-PK, mTOR, PDGF

>  <Form> (395)
Free Base

>  <URL> (395)
http://www.selleckchem.com/products/PP121.html

>  <CAS Number> (395)
1092788-83-4

>  <ALogP> (395)
2.583

>  <HBA_Count> (395)
4

>  <HBD_Count> (395)
2

>  <Num_RotatableBonds> (395)
2

$$$$
WP1130.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (396)
736

>  <Formula> (396)
C19H18BrN3O

>  <MolWeight> (396)
384.26972

>  <Item Name> (396)
Degrasyn (WP1130)

>  <Catalog Number> (396)
S2243

>  <Synonyms> (396)
N/A

>  <Target> (396)
DUB, Bcr-Abl

>  <Form> (396)
Free Base

>  <URL> (396)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (396)
856243-80-6

>  <ALogP> (396)
4.546

>  <HBA_Count> (396)
2

>  <HBD_Count> (396)
1

>  <Num_RotatableBonds> (396)
6

$$$$
Clomifene citrate.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (397)
737

>  <Formula> (397)
C32H36ClNO8

>  <MolWeight> (397)
598.08314

>  <Item Name> (397)
Clomifene citrate (Serophene)

>  <Catalog Number> (397)
S2561

>  <Synonyms> (397)
Clomid, Serophene, Milophene

>  <Target> (397)
Estrogen/progestogen Receptor

>  <Form> (397)
Citrate

>  <URL> (397)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (397)
50-41-9

>  <ALogP> (397)
2.129

>  <HBA_Count> (397)
4

>  <HBD_Count> (397)
0

>  <Num_RotatableBonds> (397)
14

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (398)
741

>  <Formula> (398)
C11H18ClNO3

>  <MolWeight> (398)
247.71852

>  <Item Name> (398)
Isoprenaline hydrochloride

>  <Catalog Number> (398)
S2566

>  <Synonyms> (398)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (398)
Adrenergic Receptor

>  <Form> (398)
Hydrochloride

>  <URL> (398)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (398)
51-30-9

>  <ALogP> (398)
1.481

>  <HBA_Count> (398)
0

>  <HBD_Count> (398)
4

>  <Num_RotatableBonds> (398)
4

$$$$
BKM-120.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (399)
742

>  <Formula> (399)
C18H21F3N6O2

>  <MolWeight> (399)
410.3935496

>  <Item Name> (399)
BKM120 (NVP-BKM120)

>  <Catalog Number> (399)
S2247

>  <Synonyms> (399)
N/A

>  <Target> (399)
PI3K

>  <Form> (399)
Free Base

>  <URL> (399)
http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (399)
944396-07-0

>  <ALogP> (399)
2.342

>  <HBA_Count> (399)
5

>  <HBD_Count> (399)
1

>  <Num_RotatableBonds> (399)
4

$$$$
CX-4945.cdx
csChFnd80/03021816032D

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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/cx-4945-silmitasertib.html

>  <CAS Number> (400)
1009820-21-6

>  <ALogP> (400)
4.157

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3

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1

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3

$$$$
GW3965 hydrochloride.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (401)
744

>  <Formula> (401)
C33H32Cl2F3NO3

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>  <Item Name> (401)
GW3965 HCl

>  <Catalog Number> (401)
S2630

>  <Synonyms> (401)
GW-3965

>  <Target> (401)
Liver X Receptor

>  <Form> (401)
hydrochloride

>  <URL> (401)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (401)
405911-17-3

>  <ALogP> (401)
5.473

>  <HBA_Count> (401)
2

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0

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14

$$$$
LY2157299.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (402)
745

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C22H19N5O

>  <MolWeight> (402)
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>  <Item Name> (402)
Galunisertib (LY2157299)

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N/A

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TGF-beta/Smad

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Free Base

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http://www.selleckchem.com/products/ly2157299.html

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700874-72-2

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3

$$$$
TAK733.cdx
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>  <Mol_ID> (403)
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>  <Synonyms> (403)
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>  <URL> (403)
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5

$$$$
URB597.cdx
csChFnd80/03021816032D

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1051375-16-6

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471905-41-6

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FAK

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939791-38-5

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$$$$
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741713-40-6

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6

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2

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6

$$$$
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HSP

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$$$$
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N/A

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IGF-1R

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Free Base

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http://www.selleckchem.com/products/BMS-754807.html

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1001350-96-4

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4.069

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771

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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

>  <URL> (425)
http://www.selleckchem.com/products/AM-1241.html

>  <CAS Number> (425)
444912-48-5

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5.29

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1

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0

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5

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TWS119.cdx
csChFnd80/03021816032D

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S1590

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N/A

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GSK-3

>  <Form> (426)
Free Base

>  <URL> (426)
http://www.selleckchem.com/products/TWS119.html

>  <CAS Number> (426)
601514-19-6

>  <ALogP> (426)
3.464

>  <HBA_Count> (426)
3

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3

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3

$$$$
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YN968D1

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VEGFR

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Sulfate

>  <URL> (427)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

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811803-05-1

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3.164

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2

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Akt

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GSK212

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MEK

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Free Base

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http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

>  <CAS Number> (432)
871700-17-3

>  <ALogP> (432)
3.176

>  <HBA_Count> (432)
4

>  <HBD_Count> (432)
2

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5

$$$$
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>  <Item Name> (433)
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S2662

>  <Synonyms> (433)
N/A

>  <Target> (433)
Wnt/beta-catenin

>  <Form> (433)
Free Base

>  <URL> (433)
http://www.selleckchem.com/products/icg-001.html

>  <CAS Number> (433)
780757-88-2

>  <ALogP> (433)
4.065

>  <HBA_Count> (433)
3

>  <HBD_Count> (433)
2

>  <Num_RotatableBonds> (433)
6

$$$$
PF3845.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (434)
787

>  <Formula> (434)
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>  <Item Name> (434)
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>  <Synonyms> (434)
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>  <Target> (434)
FAAH

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Free Base

>  <URL> (434)
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>  <CAS Number> (434)
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>  <ALogP> (434)
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>  <HBA_Count> (434)
4

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1

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6

$$$$
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csChFnd80/03021816032D

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788

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C25H30F3N5O4

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521.5320096

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PF-04929113 (SNX-5422)

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S2656

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N/A

>  <Target> (435)
HSP

>  <Form> (435)
Free Base

>  <URL> (435)
http://www.selleckchem.com/products/pf-04929113.html

>  <CAS Number> (435)
908115-27-5

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3.126

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5

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3

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8

$$$$
ADL5859.cdx
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M  END
>  <Mol_ID> (436)
789

>  <Formula> (436)
C24H29ClN2O3

>  <MolWeight> (436)
428.95166

>  <Item Name> (436)
ADL5859 HCl

>  <Catalog Number> (436)
S1139

>  <Synonyms> (436)
N/A

>  <Target> (436)
Opioid Receptor

>  <Form> (436)
Hydrochloride

>  <URL> (436)
http://www.selleckchem.com/products/ADL-5859.html

>  <CAS Number> (436)
850173-95-4

>  <ALogP> (436)
3.196

>  <HBA_Count> (436)
2

>  <HBD_Count> (436)
2

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4

$$$$
Ciprofibrate.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (437)
791

>  <Formula> (437)
C13H14Cl2O3

>  <MolWeight> (437)
289.15446

>  <Item Name> (437)
Ciprofibrate

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S2665

>  <Synonyms> (437)
N/A

>  <Target> (437)
PPAR

>  <Form> (437)
Free Base

>  <URL> (437)
http://www.selleckchem.com/products/ciprofibrate.html

>  <CAS Number> (437)
52214-84-3

>  <ALogP> (437)
2.954

>  <HBA_Count> (437)
2

>  <HBD_Count> (437)
0

>  <Num_RotatableBonds> (437)
4

$$$$
PHA-665752.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (438)
792

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PHA-665752

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N/A

>  <Target> (438)
c-Met

>  <Form> (438)
Free Base

>  <URL> (438)
http://www.selleckchem.com/products/PHA-665752.html

>  <CAS Number> (438)
477575-56-7

>  <ALogP> (438)
5.689

>  <HBA_Count> (438)
4

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2

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7

$$$$
Geldanamycin.cdx
csChFnd80/03021816032D

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794

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C29H40N2O9

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560.6359

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Geldanamycin

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S2713

>  <Synonyms> (439)
N/A

>  <Target> (439)
HSP

>  <Form> (439)
Free Base

>  <URL> (439)
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>  <CAS Number> (439)
30562-34-6

>  <ALogP> (439)
2.36

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8

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3

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A769662.cdx
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795

>  <Formula> (440)
C20H12N2O3S

>  <MolWeight> (440)
360.38588

>  <Item Name> (440)
A-769662

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S2697

>  <Synonyms> (440)
N/A

>  <Target> (440)
AMPK

>  <Form> (440)
Free Base

>  <URL> (440)
http://www.selleckchem.com/products/a-769662.html

>  <CAS Number> (440)
844499-71-4

>  <ALogP> (440)
3.135

>  <HBA_Count> (440)
1

>  <HBD_Count> (440)
3

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2

$$$$
KX2-391.cdx
csChFnd80/03021816032D

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797

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C26H29N3O3

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KX2-391

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S2700

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N/A

>  <Target> (441)
Src

>  <Form> (441)
Free Base

>  <URL> (441)
http://www.selleckchem.com/products/kx2-391.html

>  <CAS Number> (441)
897016-82-9

>  <ALogP> (441)
3.262

>  <HBA_Count> (441)
4

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1

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9

$$$$
CP91149.cdx
csChFnd80/03021816032D

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S2717

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Phosphorylase

>  <Form> (442)
Free Base

>  <URL> (442)
http://www.selleckchem.com/products/cp-91149.html

>  <CAS Number> (442)
186392-40-5

>  <ALogP> (442)
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2

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3

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6

$$$$
GSK1838705A.cdx
csChFnd80/03021816032D

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IGF-1, ALK

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Raf

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Fedratinib (SAR302503, TG101348)

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S2736

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N/A

>  <Target> (446)
JAK

>  <Form> (446)
Free Base

>  <URL> (446)
http://www.selleckchem.com/products/tg-101348.html

>  <CAS Number> (446)
936091-26-8

>  <ALogP> (446)
5.123

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5

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3

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11

$$$$
AZ3146.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (447)
804

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C24H32N6O3

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452.54928

>  <Item Name> (447)
AZ 3146

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S2731

>  <Synonyms> (447)
N/A

>  <Target> (447)
Kinesin

>  <Form> (447)
Free Base

>  <URL> (447)
http://www.selleckchem.com/products/az-3146.html

>  <CAS Number> (447)
1124329-14-1

>  <ALogP> (447)
3.416

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5

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1

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6

$$$$
CH2132799.cdx
csChFnd80/03021816032D

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>  <Item Name> (448)
CH5132799

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S2699

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N/A

>  <Target> (448)
PI3K, mTOR

>  <Form> (448)
Free Base

>  <URL> (448)
http://www.selleckchem.com/products/ch5132799.html

>  <CAS Number> (448)
1007207-67-1

>  <ALogP> (448)
0.095

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7

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1

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3

$$$$
GDC 0980.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (449)
806

>  <Formula> (449)
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>  <Item Name> (449)
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>  <Synonyms> (449)
N/A

>  <Target> (449)
mTOR, PI3K

>  <Form> (449)
Free Base

>  <URL> (449)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

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1032754-93-0

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1.013

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2

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5

$$$$
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csChFnd80/03021816032D

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M  END
>  <Mol_ID> (450)
807

>  <Formula> (450)
C14H16ClF2N3S

>  <MolWeight> (450)
331.8117464

>  <Item Name> (450)
Nepicastat hydrochloride

>  <Catalog Number> (450)
S2695

>  <Synonyms> (450)
SYN117

>  <Target> (450)
Hydroxylase

>  <Form> (450)
Hydrochloride

>  <URL> (450)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

>  <CAS Number> (450)
170151-24-3

>  <ALogP> (450)
3.008

>  <HBA_Count> (450)
0

>  <HBD_Count> (450)
2

>  <Num_RotatableBonds> (450)
2

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/03021816032D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (451)
809

>  <Formula> (451)
C24H26N2O4

>  <MolWeight> (451)
406.47424

>  <Item Name> (451)
Carvedilol

>  <Catalog Number> (451)
S1831

>  <Synonyms> (451)
Coreg, Dilatrend

>  <Target> (451)
Adrenergic Receptor

>  <Form> (451)
Free Base

>  <URL> (451)
http://www.selleckchem.com/products/carvedilol.html

>  <CAS Number> (451)
72956-09-3

>  <ALogP> (451)
4.014

>  <HBA_Count> (451)
3

>  <HBD_Count> (451)
3

>  <Num_RotatableBonds> (451)
10

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/03021816032D

 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
    0.0000    2.7976    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  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
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (452)
811

>  <Formula> (452)
C9H14ClNO2

>  <MolWeight> (452)
203.66596

>  <Item Name> (452)
Phenylephrine hydrochloride

>  <Catalog Number> (452)
S2569

>  <Synonyms> (452)
N/A

>  <Target> (452)
Adrenergic Receptor

>  <Form> (452)
Hydrochloride

>  <URL> (452)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

>  <CAS Number> (452)
61-76-7

>  <ALogP> (452)
0.997

>  <HBA_Count> (452)
0

>  <HBD_Count> (452)
3

>  <Num_RotatableBonds> (452)
3

$$$$
NU-7441(KU-57788).cdx
csChFnd80/03021816032D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   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
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  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
    4.8455    6.9951    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
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    4.8455    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    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
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 10  5  1  0  0  0  0
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 11 13  1  0  0  0  0
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 17 11  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 23 18  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (453)
814

>  <Formula> (453)
C25H19NO3S

>  <MolWeight> (453)
413.48826

>  <Item Name> (453)
NU7441(KU-57788)

>  <Catalog Number> (453)
S2638

>  <Synonyms> (453)
N/A

>  <Target> (453)
DNA-PK, PI3K

>  <Form> (453)
Free Base

>  <URL> (453)
http://www.selleckchem.com/products/nu7441.html

>  <CAS Number> (453)
503468-95-9

>  <ALogP> (453)
5.403

>  <HBA_Count> (453)
3

>  <HBD_Count> (453)
0

>  <Num_RotatableBonds> (453)
2

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/03021816032D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (454)
815

>  <Formula> (454)
C21H21Cl2NO5

>  <MolWeight> (454)
438.30114

>  <Item Name> (454)
Flavopiridol (Alvocidib) HCl

>  <Catalog Number> (454)
S2679

>  <Synonyms> (454)
N/A

>  <Target> (454)
CDK

>  <Form> (454)
Hydrochloride

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

>  <CAS Number> (454)
131740-09-5

>  <ALogP> (454)
3.49

>  <HBA_Count> (454)
2

>  <HBD_Count> (454)
3

>  <Num_RotatableBonds> (454)
2

$$$$
PH797804.cdx
csChFnd80/03021816032D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Target> (455)
p38 MAPK

>  <Form> (455)
Free Base

>  <URL> (455)
http://www.selleckchem.com/products/ph-797804.html

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586379-66-0

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3.801

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3

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Dacomitinib (PF299804, PF-00299804)

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EGFR

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Free Base

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2

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264218-23-7

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mTOR

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CDK

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Free Base

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779353-01-4

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Aurora Kinase

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1010085-13-8

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PDGFR

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   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (463)
826

>  <Formula> (463)
C23H28N4O2

>  <MolWeight> (463)
392.49402

>  <Item Name> (463)
PAC-1

>  <Catalog Number> (463)
S2738

>  <Synonyms> (463)
Procaspase activating compound 1

>  <Target> (463)
Caspase

>  <Form> (463)
Free Base

>  <URL> (463)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (463)
315183-21-2

>  <ALogP> (463)
3.331

>  <HBA_Count> (463)
2

>  <HBD_Count> (463)
2

>  <Num_RotatableBonds> (463)
8

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/03021816032D

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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
  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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M  END
>  <Mol_ID> (464)
827

>  <Formula> (464)
C20H22ClN3O2

>  <MolWeight> (464)
371.86058

>  <Item Name> (464)
Tubastatin A hydrochloride

>  <Catalog Number> (464)
S2627

>  <Synonyms> (464)
N/A

>  <Target> (464)
HDAC

>  <Form> (464)
Hydrochloride

>  <URL> (464)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (464)
1310693-92-5

>  <ALogP> (464)
3.463

>  <HBA_Count> (464)
1

>  <HBD_Count> (464)
1

>  <Num_RotatableBonds> (464)
3

$$$$
AG-1478.cdx
csChFnd80/03021816032D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (465)
828

>  <Formula> (465)
C16H14ClN3O2

>  <MolWeight> (465)
315.75426

>  <Item Name> (465)
AG-1478 (Tyrphostin AG-1478)

>  <Catalog Number> (465)
S2728

>  <Synonyms> (465)
Tyrphostin AG-1478

>  <Target> (465)
EGFR

>  <Form> (465)
Free Base

>  <URL> (465)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

>  <CAS Number> (465)
153436-53-4

>  <ALogP> (465)
4.109

>  <HBA_Count> (465)
4

>  <HBD_Count> (465)
1

>  <Num_RotatableBonds> (465)
4

$$$$
PF-04691502.cdx
csChFnd80/03021816032D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (466)
829

>  <Formula> (466)
C22H27N5O4

>  <MolWeight> (466)
425.48088

>  <Item Name> (466)
PF-04691502

>  <Catalog Number> (466)
S2743

>  <Synonyms> (466)
N/A

>  <Target> (466)
mTOR, PI3K, Akt

>  <Form> (466)
Free Base

>  <URL> (466)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (466)
1013101-36-4

>  <ALogP> (466)
1.616

>  <HBA_Count> (466)
6

>  <HBD_Count> (466)
2

>  <Num_RotatableBonds> (466)
6

$$$$
Benidipine hydrochloride.cdx
csChFnd80/03021816032D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    1.2124    3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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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  3 17  1  0  0  0  0
 17 37  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (467)
831

>  <Formula> (467)
C28H32ClN3O6

>  <MolWeight> (467)
542.02318

>  <Item Name> (467)
Benidipine hydrochloride

>  <Catalog Number> (467)
S2017

>  <Synonyms> (467)
N/A

>  <Target> (467)
calcium channel

>  <Form> (467)
Hydrochloride

>  <URL> (467)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

>  <CAS Number> (467)
91599-74-5

>  <ALogP> (467)
4.36

>  <HBA_Count> (467)
4

>  <HBD_Count> (467)
1

>  <Num_RotatableBonds> (467)
9

$$$$
Formoterol fumarate.cdx
csChFnd80/03021816032D

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   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 34  1  0  0  0  0
 35 40  1  0  0  0  0
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 43 56  1  6  0  0  0
 46 57  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (468)
834

>  <Formula> (468)
C42H52N4O12

>  <MolWeight> (468)
804.88188

>  <Item Name> (468)
Formoterol hemifumarate

>  <Catalog Number> (468)
S2020

>  <Synonyms> (468)
N/A

>  <Target> (468)
Adrenergic Receptor

>  <Form> (468)
Hemifumarate

>  <URL> (468)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (468)
43229-80-7

>  <ALogP> (468)
-1.526

>  <HBA_Count> (468)
6

>  <HBD_Count> (468)
8

>  <Num_RotatableBonds> (468)
18

$$$$
Ketotifen fumarate.cdx
csChFnd80/03021816032D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   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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 10  1  1  0  0  0  0
  2 11  2  0  0  0  0
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 17 12  1  0  0  0  0
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 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (469)
835

>  <Formula> (469)
C23H23NO5S

>  <MolWeight> (469)
425.49742

>  <Item Name> (469)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (469)
S2024

>  <Synonyms> (469)
N/A

>  <Target> (469)
Histamine Receptor

>  <Form> (469)
Fumarate

>  <URL> (469)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (469)
34580-14-8

>  <ALogP> (469)
0.772

>  <HBA_Count> (469)
3

>  <HBD_Count> (469)
0

>  <Num_RotatableBonds> (469)
2

$$$$
Lacidipine.cdx
csChFnd80/03021816032D

 33 34  0  0  0  0  0  0  0  0999 V2000
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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  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
  9 13  1  0  0  0  0
 11 14  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 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
  5 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (470)
836

>  <Formula> (470)
C26H33NO6

>  <MolWeight> (470)
455.54332

>  <Item Name> (470)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (470)
S1994

>  <Synonyms> (470)
Lacipil, Motens

>  <Target> (470)
Calcium Channel

>  <Form> (470)
Free Base

>  <URL> (470)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (470)
103890-78-4

>  <ALogP> (470)
3.824

>  <HBA_Count> (470)
6

>  <HBD_Count> (470)
1

>  <Num_RotatableBonds> (470)
11

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/03021816032D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  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
    8.4955    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    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
  2  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
  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (471)
842

>  <Formula> (471)
C15H25ClN2O2

>  <MolWeight> (471)
300.8242

>  <Item Name> (471)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (471)
S2573

>  <Synonyms> (471)
N/A

>  <Target> (471)
Calcium Channel

>  <Form> (471)
Hydrochloride

>  <URL> (471)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (471)
136-47-0

>  <ALogP> (471)
3.343

>  <HBA_Count> (471)
2

>  <HBD_Count> (471)
1

>  <Num_RotatableBonds> (471)
9

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/03021816032D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 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 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (472)
854

>  <Formula> (472)
C18H28N2O7

>  <MolWeight> (472)
384.42412

>  <Item Name> (472)
Enalaprilat dihydrate

>  <Catalog Number> (472)
S1657

>  <Synonyms> (472)
N/A

>  <Target> (472)
RAAS

>  <Form> (472)
Dihydrate

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

>  <CAS Number> (472)
84680-54-6

>  <ALogP> (472)
-1.53

>  <HBA_Count> (472)
3

>  <HBD_Count> (472)
1

>  <Num_RotatableBonds> (472)
8

$$$$
Acemetacin.cdx
csChFnd80/03021816032D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  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
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 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 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (473)
856

>  <Formula> (473)
C21H18ClNO6

>  <MolWeight> (473)
415.82372

>  <Item Name> (473)
Acemetacin (Emflex)

>  <Catalog Number> (473)
S2602

>  <Synonyms> (473)
N/A

>  <Target> (473)
COX

>  <Form> (473)
Free Base

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

>  <CAS Number> (473)
53164-05-9

>  <ALogP> (473)
3.942

>  <HBA_Count> (473)
5

>  <HBD_Count> (473)
0

>  <Num_RotatableBonds> (473)
7

$$$$
Phenacetin.cdx
csChFnd80/03021816032D

 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
    2.4249    0.0024    0.0000 O   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
    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
    8.4955    0.7073    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
  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> (474)
864

>  <Formula> (474)
C10H13NO2

>  <MolWeight> (474)
179.21572

>  <Item Name> (474)
Phenacetin

>  <Catalog Number> (474)
S2577

>  <Synonyms> (474)
N/A

>  <Target> (474)
COX

>  <Form> (474)
Free Base

>  <URL> (474)
http://www.selleckchem.com/products/phenacetin.html

>  <CAS Number> (474)
62-44-2

>  <ALogP> (474)
1.282

>  <HBA_Count> (474)
2

>  <HBD_Count> (474)
1

>  <Num_RotatableBonds> (474)
3

$$$$
Esomeprazole sodium.cdx
csChFnd80/03021816032D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    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
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 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (475)
865

>  <Formula> (475)
C17H18N3NaO3S

>  <MolWeight> (475)
367.39789

>  <Item Name> (475)
Esomeprazole Sodium

>  <Catalog Number> (475)
S2233

>  <Synonyms> (475)
N/A

>  <Target> (475)
ATPase

>  <Form> (475)
Sodium salt

>  <URL> (475)
http://www.selleckchem.com/products/Esomeprazole-sodium-Nexium-I.V..html

>  <CAS Number> (475)
161796-78-7

>  <ALogP> (475)
3.008

>  <HBA_Count> (475)
5

>  <HBD_Count> (475)
0

>  <Num_RotatableBonds> (475)
5

$$$$
Tolfenamic acid.cdx
csChFnd80/03021816032D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    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
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    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (476)
868

>  <Formula> (476)
C14H12ClNO2

>  <MolWeight> (476)
261.70358

>  <Item Name> (476)
Tolfenamic acid

>  <Catalog Number> (476)
S1959

>  <Synonyms> (476)
N/A

>  <Target> (476)
COX

>  <Form> (476)
Free Base

>  <URL> (476)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (476)
13710-19-5

>  <ALogP> (476)
4.16

>  <HBA_Count> (476)
1

>  <HBD_Count> (476)
1

>  <Num_RotatableBonds> (476)
3

$$$$
Zidovudine.cdx
csChFnd80/03021816032D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   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  2  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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 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (477)
870

>  <Formula> (477)
C10H13N5O4

>  <MolWeight> (477)
267.24132

>  <Item Name> (477)
Zidovudine (Retrovir)

>  <Catalog Number> (477)
S2579

>  <Synonyms> (477)
azidothymidine

>  <Target> (477)
Reverse Transcriptase

>  <Form> (477)
Free Base

>  <URL> (477)
http://www.selleckchem.com/products/zidovudine-retrovir.html

>  <CAS Number> (477)
30516-87-1

>  <ALogP> (477)
0.064

>  <HBA_Count> (477)
4

>  <HBD_Count> (477)
2

>  <Num_RotatableBonds> (477)
3

$$$$
Gliclazide.cdx
csChFnd80/03021816032D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8900    3.2685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (478)
876

>  <Formula> (478)
C15H21N3O3S

>  <MolWeight> (478)
323.41054

>  <Item Name> (478)
Gliclazide (Diamicron)

>  <Catalog Number> (478)
S2601

>  <Synonyms> (478)
N/A

>  <Target> (478)
Potassium Channel

>  <Form> (478)
Free Base

>  <URL> (478)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (478)
21187-98-4

>  <ALogP> (478)
1.905

>  <HBA_Count> (478)
3

>  <HBD_Count> (478)
2

>  <Num_RotatableBonds> (478)
3

$$$$
Quinapril hydrochloride.cdx
csChFnd80/03021816032D

 33 34  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
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    6.0496    2.7976    0.0000 C   0  0  2  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
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 30 31  2  0  0  0  0
 31 23  1  0  0  0  0
 11 32  1  1  0  0  0
M  END
>  <Mol_ID> (479)
879

>  <Formula> (479)
C25H31ClN2O5

>  <MolWeight> (479)
474.97704

>  <Item Name> (479)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (479)
S2581

>  <Synonyms> (479)
N/A

>  <Target> (479)
RAAS

>  <Form> (479)
Hydrochloride

>  <URL> (479)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (479)
82586-55-8

>  <ALogP> (479)
1.038

>  <HBA_Count> (479)
4

>  <HBD_Count> (479)
1

>  <Num_RotatableBonds> (479)
10

$$$$
Scopine.cdx
csChFnd80/03021816032D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  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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  3  9  1  0  0  0  0
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  3 10  1  6  0  0  0
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  1 12  1  1  0  0  0
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  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (480)
880

>  <Formula> (480)
C8H13NO2

>  <MolWeight> (480)
155.19432

>  <Item Name> (480)
Scopine

>  <Catalog Number> (480)
S2545

>  <Synonyms> (480)
N/A

>  <Target> (480)
Adrenergic Receptor

>  <Form> (480)
Free Base

>  <URL> (480)
http://www.selleckchem.com/products/scopine.html

>  <CAS Number> (480)
498-45-3

>  <ALogP> (480)
-0.627

>  <HBA_Count> (480)
1

>  <HBD_Count> (480)
1

>  <Num_RotatableBonds> (480)
0

$$$$
Captopril.cdx
csChFnd80/03021816032D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    3.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    5.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   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
    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 12  2  0  0  0  0
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 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (481)
882

>  <Formula> (481)
C9H15NO3S

>  <MolWeight> (481)
217.2853

>  <Item Name> (481)
Captopril (Capoten)

>  <Catalog Number> (481)
S2051

>  <Synonyms> (481)
N/A

>  <Target> (481)
RAAS

>  <Form> (481)
Free Base

>  <URL> (481)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (481)
62571-86-2

>  <ALogP> (481)
0.667

>  <HBA_Count> (481)
2

>  <HBD_Count> (481)
0

>  <Num_RotatableBonds> (481)
3

$$$$
Gimeracil.cdx
csChFnd80/03021816032D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    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  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (482)
886

>  <Formula> (482)
C5H4ClNO2

>  <MolWeight> (482)
145.54376

>  <Item Name> (482)
Gimeracil

>  <Catalog Number> (482)
S2055

>  <Synonyms> (482)
N/A

>  <Target> (482)
Dehydrogenase

>  <Form> (482)
Free Base

>  <URL> (482)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (482)
103766-25-2

>  <ALogP> (482)
-0.493

>  <HBA_Count> (482)
1

>  <HBD_Count> (482)
2

>  <Num_RotatableBonds> (482)
0

$$$$
Lornoxicam.cdx
csChFnd80/03021816032D

 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
    2.4249    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282    2.6124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  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  3  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13  2  2  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 12  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 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> (483)
887

>  <Formula> (483)
C13H10ClN3O4S2

>  <MolWeight> (483)
371.8192

>  <Item Name> (483)
Lornoxicam (Xefo)

>  <Catalog Number> (483)
S2047

>  <Synonyms> (483)
N/A

>  <Target> (483)
COX

>  <Form> (483)
Free Base

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

>  <CAS Number> (483)
70374-39-9

>  <ALogP> (483)
0.913

>  <HBA_Count> (483)
4

>  <HBD_Count> (483)
2

>  <Num_RotatableBonds> (483)
2

$$$$
Memantine HCl.cdx
csChFnd80/03021816032D

 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
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  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> (484)
888

>  <Formula> (484)
C12H22ClN

>  <MolWeight> (484)
215.76278

>  <Item Name> (484)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (484)
S2043

>  <Synonyms> (484)
N/A

>  <Target> (484)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (484)
Hydrochloride

>  <URL> (484)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (484)
41100-52-1

>  <ALogP> (484)
2.289

>  <HBA_Count> (484)
0

>  <HBD_Count> (484)
1

>  <Num_RotatableBonds> (484)
0

$$$$
Metoprolol tartrate.cdx
csChFnd80/03021816032D

 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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   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  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> (485)
889

>  <Formula> (485)
C34H56N2O12

>  <MolWeight> (485)
684.81464

>  <Item Name> (485)
Metoprolol tartrate

>  <Catalog Number> (485)
S1856

>  <Synonyms> (485)
N/A

>  <Target> (485)
Adrenergic Receptor

>  <Form> (485)
Tartrate

>  <URL> (485)
http://www.selleckchem.com/products/metoprolol-tartrate.html

>  <CAS Number> (485)
392-17-7

>  <ALogP> (485)
-3.559

>  <HBA_Count> (485)
6

>  <HBD_Count> (485)
6

>  <Num_RotatableBonds> (485)
21

$$$$
Nimesulide.cdx
csChFnd80/03021816032D

 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
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    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
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  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
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    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
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 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  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (486)
890

>  <Formula> (486)
C13H12N2O5S

>  <MolWeight> (486)
308.30978

>  <Item Name> (486)
Nimesulide

>  <Catalog Number> (486)
S2040

>  <Synonyms> (486)
N/A

>  <Target> (486)
COX

>  <Form> (486)
Free Base

>  <URL> (486)
http://www.selleckchem.com/products/nimesulide.html

>  <CAS Number> (486)
51803-78-2

>  <ALogP> (486)
2.195

>  <HBA_Count> (486)
3

>  <HBD_Count> (486)
1

>  <Num_RotatableBonds> (486)
5

$$$$
Orphenadrine citrate.cdx
csChFnd80/03021816032D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    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
    0.0000    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
    4.8624    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604    1.6723    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
  4 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  4  1  0  0  0  0
 19 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
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (487)
892

>  <Formula> (487)
C24H31NO8

>  <MolWeight> (487)
461.50484

>  <Item Name> (487)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (487)
S2054

>  <Synonyms> (487)
N/A

>  <Target> (487)
AChR

>  <Form> (487)
Citrate

>  <URL> (487)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (487)
4682-36-4

>  <ALogP> (487)
-0.483

>  <HBA_Count> (487)
4

>  <HBD_Count> (487)
0

>  <Num_RotatableBonds> (487)
11

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/03021816032D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (488)
894

>  <Formula> (488)
C19H21ClN2O3S

>  <MolWeight> (488)
392.89964

>  <Item Name> (488)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (488)
S2046

>  <Synonyms> (488)
N/A

>  <Target> (488)
P450 (e.g. CYP17)

>  <Form> (488)
Hydrochloride

>  <URL> (488)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (488)
112529-15-4

>  <ALogP> (488)
4.289

>  <HBA_Count> (488)
4

>  <HBD_Count> (488)
1

>  <Num_RotatableBonds> (488)
7

$$$$

csChFnd80/03021816032D

 75 80  0  0  0  0  0  0  0  0999 V2000
   13.7118   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9242   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1366   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1366   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9242   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4994   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3490   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5614   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7739   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7739   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9864   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1988   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9864   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745   -6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7118   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621   -7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -7.6999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -6.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -8.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5303   -7.4326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3532   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5303   -5.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3323   -9.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6075  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8199  -14.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8199  -12.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6075  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1827  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0323  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7579  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579  -16.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5454  -16.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3330  -16.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4833  -17.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957  -15.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957  -18.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2136  -16.6492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.0365  -15.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6462  -17.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0156  -18.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0055  -17.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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c-Met

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$$$$
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Raf

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>  <CAS Number> (493)
878739-06-1

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4.57

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5

$$$$
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http://www.selleckchem.com/products/chir-98014.html

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252935-94-7

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$$$$
Ganetespib(STA-9090).cdx
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M  END
>  <Mol_ID> (496)
907

>  <Formula> (496)
C25H23N5O2

>  <MolWeight> (496)
425.48242

>  <Item Name> (496)
GW788388

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S2750

>  <Synonyms> (496)
N/A

>  <Target> (496)
TGF-beta/Smad

>  <Form> (496)
Free Base

>  <URL> (496)
http://www.selleckchem.com/products/gw788388.html

>  <CAS Number> (496)
452342-67-5

>  <ALogP> (496)
2.862

>  <HBA_Count> (496)
5

>  <HBD_Count> (496)
2

>  <Num_RotatableBonds> (496)
5

$$$$
Lapatinib freebase.cdx
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>  <Mol_ID> (497)
908

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C29H26ClFN4O4S

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581.0575432

>  <Item Name> (497)
Lapatinib

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S2111

>  <Synonyms> (497)
N/A

>  <Target> (497)
EGFR, HER2

>  <Form> (497)
Free Base

>  <URL> (497)
http://www.selleckchem.com/products/lapatinib.html

>  <CAS Number> (497)
231277-92-2

>  <ALogP> (497)
6.041

>  <HBA_Count> (497)
6

>  <HBD_Count> (497)
2

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11

$$$$
NVP-BGT226.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (498)
909

>  <Formula> (498)
C32H29F3N6O6

>  <MolWeight> (498)
650.6044696

>  <Item Name> (498)
NVP-BGT226

>  <Catalog Number> (498)
S2749

>  <Synonyms> (498)
N/A

>  <Target> (498)
PI3K, mTOR

>  <Form> (498)
Maleate

>  <URL> (498)
http://www.selleckchem.com/products/nvp-bgt226.html

>  <CAS Number> (498)
1245537-68-1

>  <ALogP> (498)
1.618

>  <HBA_Count> (498)
6

>  <HBD_Count> (498)
1

>  <Num_RotatableBonds> (498)
7

$$$$
YM201636.cdx
csChFnd80/03021816032D

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911

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>  <Item Name> (499)
YM201636

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>  <Synonyms> (499)
N/A

>  <Target> (499)
PI3K

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Free Base

>  <URL> (499)
http://www.selleckchem.com/products/ym201636.html

>  <CAS Number> (499)
371942-69-7

>  <ALogP> (499)
2.467

>  <HBA_Count> (499)
7

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2

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4

$$$$
AG1024.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (500)
912

>  <Formula> (500)
C14H13BrN2O

>  <MolWeight> (500)
305.16982

>  <Item Name> (500)
AG-1024

>  <Catalog Number> (500)
S1234

>  <Synonyms> (500)
N/A

>  <Target> (500)
IGF-1R

>  <Form> (500)
Free Base

>  <URL> (500)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

>  <CAS Number> (500)
65678-07-1

>  <ALogP> (500)
3.922

>  <HBA_Count> (500)
0

>  <HBD_Count> (500)
1

>  <Num_RotatableBonds> (500)
2

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/03021816032D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (501)
913

>  <Formula> (501)
C25H30ClI2NO3

>  <MolWeight> (501)
681.77254

>  <Item Name> (501)
Amiodarone HCl

>  <Catalog Number> (501)
S1979

>  <Synonyms> (501)
N/A

>  <Target> (501)
Potassium Channel

>  <Form> (501)
Hydrochloride

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

>  <CAS Number> (501)
19774-82-4

>  <ALogP> (501)
7.62

>  <HBA_Count> (501)
3

>  <HBD_Count> (501)
0

>  <Num_RotatableBonds> (501)
11

$$$$
KW-2478.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (502)
914

>  <Formula> (502)
C30H42N2O9

>  <MolWeight> (502)
574.66248

>  <Item Name> (502)
KW-2478

>  <Catalog Number> (502)
S2685

>  <Synonyms> (502)
N/A

>  <Target> (502)
HSP

>  <Form> (502)
Free Base

>  <URL> (502)
http://www.selleckchem.com/products/kw-2478.html

>  <CAS Number> (502)
819812-04-9

>  <ALogP> (502)
2.673

>  <HBA_Count> (502)
7

>  <HBD_Count> (502)
2

>  <Num_RotatableBonds> (502)
16

$$$$
3-Methyladenine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (503)
915

>  <Formula> (503)
C6H7N5

>  <MolWeight> (503)
149.15328

>  <Item Name> (503)
3-Methyladenine (3-MA)

>  <Catalog Number> (503)
S2767

>  <Synonyms> (503)
3-MA

>  <Target> (503)
PI3K

>  <Form> (503)
Free Base

>  <URL> (503)
http://www.selleckchem.com/products/3-methyladenine.html

>  <CAS Number> (503)
5142-23-4

>  <ALogP> (503)
-0.236

>  <HBA_Count> (503)
3

>  <HBD_Count> (503)
1

>  <Num_RotatableBonds> (503)
0

$$$$
ARQ-197.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (504)
916

>  <Formula> (504)
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>  <MolWeight> (504)
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ARQ 197 (Tivantinib)

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S2753

>  <Synonyms> (504)
N/A

>  <Target> (504)
c-Met

>  <Form> (504)
Free Base

>  <URL> (504)
http://www.selleckchem.com/products/arq-197.html

>  <CAS Number> (504)
905854-02-6

>  <ALogP> (504)
3.52

>  <HBA_Count> (504)
2

>  <HBD_Count> (504)
2

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2

$$$$
BX-795.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (505)
917

>  <Formula> (505)
C23H26IN7O2S

>  <MolWeight> (505)
591.46771

>  <Item Name> (505)
BX-795

>  <Catalog Number> (505)
S1274

>  <Synonyms> (505)
N/A

>  <Target> (505)
PDK-1, IKK

>  <Form> (505)
Free Base

>  <URL> (505)
http://www.selleckchem.com/products/bx-795.html

>  <CAS Number> (505)
702675-74-9

>  <ALogP> (505)
3.704

>  <HBA_Count> (505)
4

>  <HBD_Count> (505)
4

>  <Num_RotatableBonds> (505)
9

$$$$
BX-912.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (506)
918

>  <Formula> (506)
C20H23BrN8O

>  <MolWeight> (506)
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>  <Synonyms> (506)
N/A

>  <Target> (506)
PDK-1

>  <Form> (506)
Free Base

>  <URL> (506)
http://www.selleckchem.com/products/bx-912.html

>  <CAS Number> (506)
702674-56-4

>  <ALogP> (506)
2.798

>  <HBA_Count> (506)
4

>  <HBD_Count> (506)
4

>  <Num_RotatableBonds> (506)
7

$$$$
CEP-18770.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (507)
919

>  <Formula> (507)
C21H28BN3O5

>  <MolWeight> (507)
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>  <Item Name> (507)
Delanzomib (CEP-18770)

>  <Catalog Number> (507)
S1157

>  <Synonyms> (507)
N/A

>  <Target> (507)
Proteasome

>  <Form> (507)
Free Base

>  <URL> (507)
http://www.selleckchem.com/products/cep-18770.html

>  <CAS Number> (507)
847499-27-8

>  <ALogP> (507)
2.646

>  <HBA_Count> (507)
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>  <HBD_Count> (507)
3

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9

$$$$
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csChFnd80/03021816032D

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c-Met

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PCI-34051.cdx
csChFnd80/03021816032D

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HDAC

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950762-95-5

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>  <MolWeight> (510)
389.5945

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N/A

>  <Target> (510)
CETP

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>  <URL> (510)
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csChFnd80/03021816032D

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csChFnd80/03021816032D

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$$$$
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CDK

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M  END
>  <Mol_ID> (516)
929

>  <Formula> (516)
C21H21ClFN5O4

>  <MolWeight> (516)
461.8739432

>  <Item Name> (516)
MK-2048

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S2765

>  <Synonyms> (516)
N/A

>  <Target> (516)
Integrase

>  <Form> (516)
Free Base

>  <URL> (516)
http://www.selleckchem.com/products/mk-2048.html

>  <CAS Number> (516)
869901-69-9

>  <ALogP> (516)
2.446

>  <HBA_Count> (516)
4

>  <HBD_Count> (516)
2

>  <Num_RotatableBonds> (516)
4

$$$$
SB505124.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (517)
930

>  <Formula> (517)
C20H21N3O2

>  <MolWeight> (517)
335.39964

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SB-505124

>  <Catalog Number> (517)
S2186

>  <Synonyms> (517)
N/A

>  <Target> (517)
TGF-beta/Smad

>  <Form> (517)
Free Base

>  <URL> (517)
http://www.selleckchem.com/products/sb-505124.html

>  <CAS Number> (517)
694433-59-5

>  <ALogP> (517)
4.609

>  <HBA_Count> (517)
4

>  <HBD_Count> (517)
1

>  <Num_RotatableBonds> (517)
3

$$$$
MK-2461.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (518)
931

>  <Formula> (518)
C24H25N5O5S

>  <MolWeight> (518)
495.5508

>  <Item Name> (518)
MK-2461

>  <Catalog Number> (518)
S2774

>  <Synonyms> (518)
N/A

>  <Target> (518)
c-Met, FGFR, PDGFR

>  <Form> (518)
Free Base

>  <URL> (518)
http://www.selleckchem.com/products/mk-2461.html

>  <CAS Number> (518)
917879-39-1

>  <ALogP> (518)
0.924

>  <HBA_Count> (518)
7

>  <HBD_Count> (518)
1

>  <Num_RotatableBonds> (518)
6

$$$$
Nocodazole.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (519)
932

>  <Formula> (519)
C14H11N3O3S

>  <MolWeight> (519)
301.32044

>  <Item Name> (519)
Nocodazole

>  <Catalog Number> (519)
S2775

>  <Synonyms> (519)
N/A

>  <Target> (519)
Microtubule Associated

>  <Form> (519)
Free Base

>  <URL> (519)
http://www.selleckchem.com/products/nocodazole.html

>  <CAS Number> (519)
31430-18-9

>  <ALogP> (519)
3.008

>  <HBA_Count> (519)
4

>  <HBD_Count> (519)
2

>  <Num_RotatableBonds> (519)
4

$$$$
CPI-613.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (520)
933

>  <Formula> (520)
C22H28O2S2

>  <MolWeight> (520)
388.58652

>  <Item Name> (520)
CPI-613

>  <Catalog Number> (520)
S2776

>  <Synonyms> (520)
N/A

>  <Target> (520)
Dehydrogenase

>  <Form> (520)
Free Base

>  <URL> (520)
http://www.selleckchem.com/products/cpi-613.html

>  <CAS Number> (520)
95809-78-2

>  <ALogP> (520)
5.63

>  <HBA_Count> (520)
1

>  <HBD_Count> (520)
0

>  <Num_RotatableBonds> (520)
13

$$$$
GW842166x.cdx
csChFnd80/03021816032D

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N/A

>  <Target> (525)
EGFR, HER2

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Free Base

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http://www.selleckchem.com/products/tak-285.html

>  <CAS Number> (525)
871026-44-7

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5.586

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4

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2

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A-803467.cdx
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>  <Mol_ID> (526)
939

>  <Formula> (526)
C19H16ClNO4

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357.78764

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A-803467

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S2785

>  <Synonyms> (526)
N/A

>  <Target> (526)
Sodium Channel

>  <Form> (526)
Free Base

>  <URL> (526)
http://www.selleckchem.com/products/a-803467.html

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944261-79-4

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4.451

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4

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1

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5

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/03021816032D

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940

>  <Formula> (527)
C19H17ClN2O3

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356.80288

>  <Item Name> (527)
Laquinimod (ABR-215062)

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S2787

>  <Synonyms> (527)
N/A

>  <Target> (527)
Immunology & Inflammation related

>  <Form> (527)
Free Base

>  <URL> (527)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

>  <CAS Number> (527)
248281-84-7

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2.884

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2

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1

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3

$$$$
CP-690550.cdx
csChFnd80/03021816032D

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941

>  <Formula> (528)
C16H20N6O

>  <MolWeight> (528)
312.3696

>  <Item Name> (528)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (528)
S2789

>  <Synonyms> (528)
Tasocitinib

>  <Target> (528)
JAK

>  <Form> (528)
Free Base

>  <URL> (528)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (528)
477600-75-2

>  <ALogP> (528)
1.512

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3

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1

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3

$$$$
Torcetrapib.cdx
csChFnd80/03021816032D

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943

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>  <MolWeight> (529)
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>  <Item Name> (529)
Torcetrapib (CP-529414)

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S2792

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N/A

>  <Target> (529)
CETP

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Free Base

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http://www.selleckchem.com/products/torcetrapib-cp-529414.html

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262352-17-0

>  <ALogP> (529)
7.345

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WP1066.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (530)
944

>  <Formula> (530)
C17H14BrN3O

>  <MolWeight> (530)
356.21656

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WP1066

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S2796

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N/A

>  <Target> (530)
JAK

>  <Form> (530)
Free Base

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http://www.selleckchem.com/products/wp1066.html

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857064-38-1

>  <ALogP> (530)
3.566

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2

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1

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4

$$$$
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csChFnd80/03021816032D

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>  <Mol_ID> (531)
945

>  <Formula> (531)
C14H24N2O3

>  <MolWeight> (531)
268.35196

>  <Item Name> (531)
Ciclopirox ethanolamine

>  <Catalog Number> (531)
S3019

>  <Synonyms> (531)
N/A

>  <Target> (531)
ATPase

>  <Form> (531)
Ethanolamine

>  <URL> (531)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

>  <CAS Number> (531)
41621-49-2

>  <ALogP> (531)
1.302

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1

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2

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2

$$$$
Bufexamac.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (532)
948

>  <Formula> (532)
C12H17NO3

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Bufexamac

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S3023

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N/A

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HDAC

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Free Base

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2438-72-4

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2.191

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2

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1

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6

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Lamotrigine.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (533)
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Sodium Channel

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Piceatannol.cdx
csChFnd80/03021816032D

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951

>  <Formula> (534)
C14H12O4

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Piceatannol

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S3026

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N/A

>  <Target> (534)
Others

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Free Base

>  <URL> (534)
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10083-24-6

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$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (535)
952

>  <Formula> (535)
C25H22N6O2

>  <MolWeight> (535)
438.48118

>  <Item Name> (535)
Sotrastaurin (AEB071)

>  <Catalog Number> (535)
S2791

>  <Synonyms> (535)
N/A

>  <Target> (535)
PKC

>  <Form> (535)
Free Base

>  <URL> (535)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

>  <CAS Number> (535)
425637-18-9

>  <ALogP> (535)
3.483

>  <HBA_Count> (535)
4

>  <HBD_Count> (535)
2

>  <Num_RotatableBonds> (535)
3

$$$$
VU 0357121.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (536)
953

>  <Formula> (536)
C17H17F2NO2

>  <MolWeight> (536)
305.3191864

>  <Item Name> (536)
VU 0357121
VU 0357121
VU 0357121

>  <Catalog Number> (536)
S2795

>  <Synonyms> (536)
N/A

>  <Target> (536)
GluR

>  <Form> (536)
Free Base

>  <URL> (536)
http://www.selleckchem.com/products/vu-0357121.html

>  <CAS Number> (536)
433967-28-3

>  <ALogP> (536)
4.338

>  <HBA_Count> (536)
2

>  <HBD_Count> (536)
1

>  <Num_RotatableBonds> (536)
6

$$$$
Lonafarnib.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (537)
954

>  <Formula> (537)
C27H31Br2ClN4O2

>  <MolWeight> (537)
638.82164

>  <Item Name> (537)
Lonafarnib (SCH66336)

>  <Catalog Number> (537)
S2797

>  <Synonyms> (537)
N/A

>  <Target> (537)
Transferase

>  <Form> (537)
Free Base

>  <URL> (537)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

>  <CAS Number> (537)
193275-84-2

>  <ALogP> (537)
5.271

>  <HBA_Count> (537)
3

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1

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3

$$$$
Sirtinol.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (538)
956

>  <Formula> (538)
C26H22N2O2

>  <MolWeight> (538)
394.46508

>  <Item Name> (538)
Sirtinol

>  <Catalog Number> (538)
S2804

>  <Synonyms> (538)
N/A

>  <Target> (538)
Sirtuin

>  <Form> (538)
Free Base

>  <URL> (538)
http://www.selleckchem.com/products/sirtinol.html

>  <CAS Number> (538)
410536-97-9

>  <ALogP> (538)
5.262

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2

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2

>  <Num_RotatableBonds> (538)
5

$$$$
NVP-AEW541.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (539)
959

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NVP-AEW541

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S1034

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AEW541

>  <Target> (539)
IGF-1R

>  <Form> (539)
Free Base

>  <URL> (539)
http://www.selleckchem.com/products/NVP-AEW541.html

>  <CAS Number> (539)
475489-16-8

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4.226

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3

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7

$$$$
Aminoglutethimide .cdx
csChFnd80/03021816032D

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>  <Mol_ID> (540)
960

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C13H16N2O2

>  <MolWeight> (540)
232.27834

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Aminoglutethimide (Cytadren)

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S1672

>  <Synonyms> (540)
N/A

>  <Target> (540)
Aromatase

>  <Form> (540)
Free Base

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

>  <CAS Number> (540)
125-84-8

>  <ALogP> (540)
1.285

>  <HBA_Count> (540)
2

>  <HBD_Count> (540)
2

>  <Num_RotatableBonds> (540)
2

$$$$
AZD4547.cdx
csChFnd80/03021816032D

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AZD4547

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S2801

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N/A

>  <Target> (541)
FGFR

>  <Form> (541)
Free Base

>  <URL> (541)
http://www.selleckchem.com/products/azd4547.html

>  <CAS Number> (541)
1035270-39-3

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4.204

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4

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3

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8

$$$$
GDC-0068.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (542)
962

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C24H32ClN5O2

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>  <Item Name> (542)
Ipatasertib (GDC-0068)

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N/A

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Akt

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Free Base

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http://www.selleckchem.com/products/gdc-0068.html

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1001264-89-6

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6

$$$$
GSK2118436.cdx
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Raf

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1195765-45-7

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N/A

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HER2

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148741-30-4

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mTOR

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M  END
>  <Mol_ID> (547)
968

>  <Formula> (547)
C17H25N3O2

>  <MolWeight> (547)
303.3993

>  <Item Name> (547)
Vildagliptin (LAF-237)

>  <Catalog Number> (547)
S3033

>  <Synonyms> (547)
Galvus

>  <Target> (547)
DPP-4

>  <Form> (547)
Free Base

>  <URL> (547)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

>  <CAS Number> (547)
274901-16-5

>  <ALogP> (547)
0.179

>  <HBA_Count> (547)
1

>  <HBD_Count> (547)
1

>  <Num_RotatableBonds> (547)
3

$$$$
CEP33779.cdx
csChFnd80/03021816032D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 14  7  1  0  0  0  0
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 30 32  1  0  0  0  0
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M  END
>  <Mol_ID> (548)
969

>  <Formula> (548)
C24H26N6O2S

>  <MolWeight> (548)
462.56724

>  <Item Name> (548)
CEP33779

>  <Catalog Number> (548)
S2806

>  <Synonyms> (548)
N/A

>  <Target> (548)
JAK

>  <Form> (548)
Free Base

>  <URL> (548)
http://www.selleckchem.com/products/cep33779.html

>  <CAS Number> (548)
1257704-57-6

>  <ALogP> (548)
3.86

>  <HBA_Count> (548)
4

>  <HBD_Count> (548)
1

>  <Num_RotatableBonds> (548)
5

$$$$
CI994.cdx
csChFnd80/03021816032D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    9.7781    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (549)
970

>  <Formula> (549)
C15H15N3O2

>  <MolWeight> (549)
269.2985

>  <Item Name> (549)
CI994 (Tacedinaline)

>  <Catalog Number> (549)
S2818

>  <Synonyms> (549)
PD-123654

>  <Target> (549)
HDAC

>  <Form> (549)
Free Base

>  <URL> (549)
http://www.selleckchem.com/products/ci994-tacedinaline.html

>  <CAS Number> (549)
112522-64-2

>  <ALogP> (549)
0.988

>  <HBA_Count> (549)
2

>  <HBD_Count> (549)
3

>  <Num_RotatableBonds> (549)
3

$$$$
Pravastatin sodium.cdx
csChFnd80/03021816032D

 32 32  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
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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
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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
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
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 10 14  1  1  0  0  0
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 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (550)
971

>  <Formula> (550)
C23H35NaO7

>  <MolWeight> (550)
446.50957

>  <Item Name> (550)
Pravastatin sodium

>  <Catalog Number> (550)
S3036

>  <Synonyms> (550)
Selektine

>  <Target> (550)
HMG-CoA Reductase

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/pravastatin-pravachol.html

>  <CAS Number> (550)
81131-70-6

>  <ALogP> (550)
0.682

>  <HBA_Count> (550)
2

>  <HBD_Count> (550)
3

>  <Num_RotatableBonds> (550)
11

$$$$
Daunomycin HCL.cdx
csChFnd80/03021816032D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (551)
972

>  <Formula> (551)
C27H30ClNO10

>  <MolWeight> (551)
563.9808

>  <Item Name> (551)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (551)
S3035

>  <Synonyms> (551)
N/A

>  <Target> (551)
Telomerase

>  <Form> (551)
Hydrochloride

>  <URL> (551)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (551)
23541-50-6

>  <ALogP> (551)
1.01

>  <HBA_Count> (551)
6

>  <HBD_Count> (551)
4

>  <Num_RotatableBonds> (551)
4

$$$$
NVP-TAE226.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (552)
973

>  <Formula> (552)
C23H25ClN6O3

>  <MolWeight> (552)
468.936

>  <Item Name> (552)
NVP-TAE226

>  <Catalog Number> (552)
S2820

>  <Synonyms> (552)
N/A

>  <Target> (552)
FAK

>  <Form> (552)
Free Base

>  <URL> (552)
http://www.selleckchem.com/products/nvp-tae226.html

>  <CAS Number> (552)
761437-28-9

>  <ALogP> (552)
3.917

>  <HBA_Count> (552)
5

>  <HBD_Count> (552)
3

>  <Num_RotatableBonds> (552)
7

$$$$
ML133 HCL.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (553)
974

>  <Formula> (553)
C19H20ClNO

>  <MolWeight> (553)
313.8212

>  <Item Name> (553)
ML133 HCL

>  <Catalog Number> (553)
S2825

>  <Synonyms> (553)
N/A

>  <Target> (553)
Potassium Channel

>  <Form> (553)
Hydrochloride

>  <URL> (553)
http://www.selleckchem.com/products/Ml-133-hcl.html

>  <CAS Number> (553)
1222781-70-5

>  <ALogP> (553)
4.225

>  <HBA_Count> (553)
1

>  <HBD_Count> (553)
1

>  <Num_RotatableBonds> (553)
5

$$$$
CP 673451.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (554)
975

>  <Formula> (554)
C24H27N5O2

>  <MolWeight> (554)
417.50348

>  <Item Name> (554)
CP 673451

>  <Catalog Number> (554)
S1536

>  <Synonyms> (554)
CP673451

>  <Target> (554)
Others

>  <Form> (554)
Free Base

>  <URL> (554)
http://www.selleckchem.com/products/CP-673451.html

>  <CAS Number> (554)
343787-29-1

>  <ALogP> (554)
3.011

>  <HBA_Count> (554)
4

>  <HBD_Count> (554)
1

>  <Num_RotatableBonds> (554)
6

$$$$
LY2811376.cdx
csChFnd80/03021816032D

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 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (555)
976

>  <Formula> (555)
C15H14F2N4S

>  <MolWeight> (555)
320.3602664

>  <Item Name> (555)
LY2811376

>  <Catalog Number> (555)
S1528

>  <Synonyms> (555)
LY 2811376

>  <Target> (555)
5-alpha Reductase

>  <Form> (555)
Free Base

>  <URL> (555)
http://www.selleckchem.com/products/LY2811376.html

>  <CAS Number> (555)
1194044-20-6

>  <ALogP> (555)
2.478

>  <HBA_Count> (555)
3

>  <HBD_Count> (555)
1

>  <Num_RotatableBonds> (555)
2

$$$$
Sodium valproate.cdx
csChFnd80/03021816032D

 11  9  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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  8  2  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
M  END
>  <Mol_ID> (556)
977

>  <Formula> (556)
C8H15NaO2

>  <MolWeight> (556)
166.19327

>  <Item Name> (556)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (556)
S1168

>  <Synonyms> (556)
N/A

>  <Target> (556)
GABA Receptor, HDAC

>  <Form> (556)
Sodium salt 

>  <URL> (556)
http://www.selleckchem.com/products/Sodium-valproate.html

>  <CAS Number> (556)
1069-66-5

>  <ALogP> (556)
1.275

>  <HBA_Count> (556)
0

>  <HBD_Count> (556)
0

>  <Num_RotatableBonds> (556)
5

$$$$
Thalidomide.cdx
csChFnd80/03021816032D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (557)
978

>  <Formula> (557)
C13H10N2O4

>  <MolWeight> (557)
258.2295

>  <Item Name> (557)
Thalidomide

>  <Catalog Number> (557)
S1193

>  <Synonyms> (557)
Thalomid

>  <Target> (557)
E3 Ligase ,TNF-alpha

>  <Form> (557)
Free Base

>  <URL> (557)
http://www.selleckchem.com/products/Thalidomide.html

>  <CAS Number> (557)
50-35-1

>  <ALogP> (557)
0.097

>  <HBA_Count> (557)
4

>  <HBD_Count> (557)
1

>  <Num_RotatableBonds> (557)
1

$$$$
Finasteride.cdx
csChFnd80/03021816032D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    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
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    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
  4  5  1  0  0  0  0
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  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
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (558)
979

>  <Formula> (558)
C23H36N2O2

>  <MolWeight> (558)
372.54414

>  <Item Name> (558)
Finasteride

>  <Catalog Number> (558)
S1197

>  <Synonyms> (558)
N/A

>  <Target> (558)
5-alpha Reductase

>  <Form> (558)
Free Base

>  <URL> (558)
http://www.selleckchem.com/products/Finasteride.html

>  <CAS Number> (558)
98319-26-7

>  <ALogP> (558)
3.174

>  <HBA_Count> (558)
2

>  <HBD_Count> (558)
2

>  <Num_RotatableBonds> (558)
2

$$$$
Rufinamide.cdx
csChFnd80/03021816032D

 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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    0.6462    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (559)
983

>  <Formula> (559)
C10H8F2N4O

>  <MolWeight> (559)
238.1935264

>  <Item Name> (559)
Rufinamide (Banzel)

>  <Catalog Number> (559)
S1256

>  <Synonyms> (559)
Banzel

>  <Target> (559)
Sodium Channel

>  <Form> (559)
Free Base

>  <URL> (559)
http://www.selleckchem.com/products/Rufinamide.html

>  <CAS Number> (559)
106308-44-5

>  <ALogP> (559)
1.437

>  <HBA_Count> (559)
3

>  <HBD_Count> (559)
1

>  <Num_RotatableBonds> (559)
3

$$$$
Tioxolone.cdx
csChFnd80/03021816032D

 11 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
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   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
    7.1826    1.4000    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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  7  8  1  0  0  0  0
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  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (560)
986

>  <Formula> (560)
C7H4O3S

>  <MolWeight> (560)
168.16986

>  <Item Name> (560)
Tioxolone

>  <Catalog Number> (560)
S2603

>  <Synonyms> (560)
N/A

>  <Target> (560)
Carbonic Anhydrase

>  <Form> (560)
Free Base

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

>  <CAS Number> (560)
4991-65-5

>  <ALogP> (560)
2.303

>  <HBA_Count> (560)
2

>  <HBD_Count> (560)
1

>  <Num_RotatableBonds> (560)
0

$$$$
ADX47273.cdx
csChFnd80/03021816032D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15  9  1  0  0  0  0
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 18 21  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (561)
987

>  <Formula> (561)
C20H17F2N3O2

>  <MolWeight> (561)
369.3646864

>  <Item Name> (561)
ADX-47273

>  <Catalog Number> (561)
S2690

>  <Synonyms> (561)
N/A

>  <Target> (561)
GluR

>  <Form> (561)
Free Base

>  <URL> (561)
http://www.selleckchem.com/products/adx-47273.html

>  <CAS Number> (561)
851881-60-2

>  <ALogP> (561)
3.577

>  <HBA_Count> (561)
4

>  <HBD_Count> (561)
0

>  <Num_RotatableBonds> (561)
3

$$$$
TPCA-1.cdx
csChFnd80/03021816032D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    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 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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (562)
991

>  <Formula> (562)
C12H10FN3O2S

>  <MolWeight> (562)
279.2901032

>  <Item Name> (562)
TPCA-1

>  <Catalog Number> (562)
S2824

>  <Synonyms> (562)
N/A

>  <Target> (562)
IKK

>  <Form> (562)
Free Base

>  <URL> (562)
http://www.selleckchem.com/products/tpca-1.html

>  <CAS Number> (562)
507475-17-4

>  <ALogP> (562)
1.544

>  <HBA_Count> (562)
2

>  <HBD_Count> (562)
3

>  <Num_RotatableBonds> (562)
3

$$$$
Entacapone.cdx
csChFnd80/03021816032D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.4249    0.0000 N   0  3  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  4  2  0  0  0  0
  1  5  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  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 10  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (563)
993

>  <Formula> (563)
C14H15N3O5

>  <MolWeight> (563)
305.286

>  <Item Name> (563)
Entacapone

>  <Catalog Number> (563)
S3147

>  <Synonyms> (563)
N/A

>  <Target> (563)
Histone Methyltransferase

>  <Form> (563)
Free Base

>  <URL> (563)
http://www.selleckchem.com/products/entacapone.html

>  <CAS Number> (563)
130929-57-6

>  <ALogP> (563)
1.658

>  <HBA_Count> (563)
1

>  <HBD_Count> (563)
2

>  <Num_RotatableBonds> (563)
5

$$$$
Estradiol Valerate.cdx
csChFnd80/03021816032D

 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  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
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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 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
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (564)
994

>  <Formula> (564)
C23H32O3

>  <MolWeight> (564)
356.49838

>  <Item Name> (564)
Estradiol valerate

>  <Catalog Number> (564)
S3149

>  <Synonyms> (564)
N/A

>  <Target> (564)
Estrogen/progestogen Receptor

>  <Form> (564)
Free Base

>  <URL> (564)
http://www.selleckchem.com/products/estradiol-valerate.html

>  <CAS Number> (564)
979-32-8

>  <ALogP> (564)
5.796

>  <HBA_Count> (564)
2

>  <HBD_Count> (564)
1

>  <Num_RotatableBonds> (564)
5

$$$$
Benztropine mesylate.cdx
csChFnd80/03021816032D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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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  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
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 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 12  1  0  0  0  0
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 25 28  1  0  0  0  0
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M  END
>  <Mol_ID> (565)
1000

>  <Formula> (565)
C22H29NO4S

>  <MolWeight> (565)
403.53496

>  <Item Name> (565)
Benztropine mesylate

>  <Catalog Number> (565)
S3163

>  <Synonyms> (565)
N/A

>  <Target> (565)
Histamine Receptor

>  <Form> (565)
Mesylate

>  <URL> (565)
http://www.selleckchem.com/products/benztropine-mesylate.html

>  <CAS Number> (565)
132-17-2

>  <ALogP> (565)
3.461

>  <HBA_Count> (565)
1

>  <HBD_Count> (565)
0

>  <Num_RotatableBonds> (565)
4

$$$$
Brinzolamide.cdx
csChFnd80/03021816032D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (566)
1002

>  <Formula> (566)
C12H21N3O5S3

>  <MolWeight> (566)
383.50724

>  <Item Name> (566)
Brinzolamide

>  <Catalog Number> (566)
S3178

>  <Synonyms> (566)
Azopt

>  <Target> (566)
Carbonic Anhydrase

>  <Form> (566)
Free Base

>  <URL> (566)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (566)
138890-62-7

>  <ALogP> (566)
-0.772

>  <HBA_Count> (566)
5

>  <HBD_Count> (566)
2

>  <Num_RotatableBonds> (566)
7

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/03021816032D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (567)
1004

>  <Formula> (567)
C22H27BrN2O2S

>  <MolWeight> (567)
463.43098

>  <Item Name> (567)
Eletriptan HBr

>  <Catalog Number> (567)
S3180

>  <Synonyms> (567)
N/A

>  <Target> (567)
5-HT Receptor

>  <Form> (567)
HBr

>  <URL> (567)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (567)
177834-92-3

>  <ALogP> (567)
4.929

>  <HBA_Count> (567)
2

>  <HBD_Count> (567)
1

>  <Num_RotatableBonds> (567)
6

$$$$
Flumequine.cdx
csChFnd80/03021816032D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (568)
1005

>  <Formula> (568)
C14H12FNO3

>  <MolWeight> (568)
261.2483832

>  <Item Name> (568)
Flumequine

>  <Catalog Number> (568)
S3181

>  <Synonyms> (568)
N/A

>  <Target> (568)
Topoisomerase

>  <Form> (568)
Free Base

>  <URL> (568)
http://www.selleckchem.com/products/flumequine.html

>  <CAS Number> (568)
42835-25-6

>  <ALogP> (568)
2.27

>  <HBA_Count> (568)
2

>  <HBD_Count> (568)
0

>  <Num_RotatableBonds> (568)
1

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/03021816032D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    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  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
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (569)
1007

>  <Formula> (569)
C21H26Cl2F3N3S

>  <MolWeight> (569)
480.4174496

>  <Item Name> (569)
Trifluoperazine 2HCl

>  <Catalog Number> (569)
S3201

>  <Synonyms> (569)
N/A

>  <Target> (569)
Dopamine Receptor

>  <Form> (569)
2HCl

>  <URL> (569)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

>  <CAS Number> (569)
440-17-5

>  <ALogP> (569)
5.739

>  <HBA_Count> (569)
0

>  <HBD_Count> (569)
0

>  <Num_RotatableBonds> (569)
5

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/03021816032D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    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  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (570)
1009

>  <Formula> (570)
C9H12ClNO3

>  <MolWeight> (570)
217.64948

>  <Item Name> (570)
Adrenalone HCl

>  <Catalog Number> (570)
S3185

>  <Synonyms> (570)
N/A

>  <Target> (570)
Adrenergic Receptor

>  <Form> (570)
HCl

>  <URL> (570)
http://www.selleckchem.com/products/adrenalone-hcl.html

>  <CAS Number> (570)
62-13-5

>  <ALogP> (570)
0.938

>  <HBA_Count> (570)
1

>  <HBD_Count> (570)
3

>  <Num_RotatableBonds> (570)
3

$$$$
Triflusal.cdx
csChFnd80/03021816032D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 O   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
    0.5124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4124    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    2.4249    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
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  5  6  2  0  0  0  0
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 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (571)
1012

>  <Formula> (571)
C10H7F3O4

>  <MolWeight> (571)
248.1553896

>  <Item Name> (571)
Triflusal

>  <Catalog Number> (571)
S3200

>  <Synonyms> (571)
N/A

>  <Target> (571)
COX

>  <Form> (571)
Free Base

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

>  <CAS Number> (571)
322-79-2

>  <ALogP> (571)
2.169

>  <HBA_Count> (571)
3

>  <HBD_Count> (571)
0

>  <Num_RotatableBonds> (571)
4

$$$$
AZD 6482.cdx
csChFnd80/03021816032D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    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> (572)
1013

>  <Formula> (572)
C22H24N4O4

>  <MolWeight> (572)
408.45036

>  <Item Name> (572)
AZD6482

>  <Catalog Number> (572)
S1462

>  <Synonyms> (572)
N/A

>  <Target> (572)
PI3K

>  <Form> (572)
Free Base

>  <URL> (572)
http://www.selleckchem.com/products/azd6482.html

>  <CAS Number> (572)
1173900-33-8

>  <ALogP> (572)
2.003

>  <HBA_Count> (572)
4

>  <HBD_Count> (572)
1

>  <Num_RotatableBonds> (572)
5

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/03021816032D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4446    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    7.9737    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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 31 12  2  0  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (573)
1014

>  <Formula> (573)
C22H19ClN6O2S

>  <MolWeight> (573)
466.94326

>  <Item Name> (573)
Varlitinib

>  <Catalog Number> (573)
S2755

>  <Synonyms> (573)
N/A

>  <Target> (573)
EGFR

>  <Form> (573)
Free Base

>  <URL> (573)
http://www.selleckchem.com/products/arry334543.html

>  <CAS Number> (573)
845272-21-1

>  <ALogP> (573)
4.577

>  <HBA_Count> (573)
6

>  <HBD_Count> (573)
2

>  <Num_RotatableBonds> (573)
7

$$$$
Xylazine HCl.cdx
csChFnd80/03021816032D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (574)
1015

>  <Formula> (574)
C12H17ClN2S

>  <MolWeight> (574)
256.79478

>  <Item Name> (574)
Xylazine HCl

>  <Catalog Number> (574)
S2516

>  <Synonyms> (574)
N/A

>  <Target> (574)
Adrenergic Receptor

>  <Form> (574)
Hydrochloride

>  <URL> (574)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (574)
23076-35-9

>  <ALogP> (574)
3.647

>  <HBA_Count> (574)
1

>  <HBD_Count> (574)
1

>  <Num_RotatableBonds> (574)
2

$$$$
Fexofenadine HCl.cdx
csChFnd80/03021816032D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (575)
1017

>  <Formula> (575)
C32H40ClNO4

>  <MolWeight> (575)
538.1173

>  <Item Name> (575)
Fexofenadine HCl

>  <Catalog Number> (575)
S3208

>  <Synonyms> (575)
N/A

>  <Target> (575)
Histamine Receptor

>  <Form> (575)
HCl

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

>  <CAS Number> (575)
153439-40-8

>  <ALogP> (575)
2.989

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Moclobemide.cdx
csChFnd80/03021816032D

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MAO

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Free Base

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71320-77-9

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1.528

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2

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1

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4

$$$$
ARN-509.cdx
csChFnd80/03021816032D

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Adrenergic Receptor

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http://www.selleckchem.com/products/arn-509.html

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956104-40-8

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4

$$$$
carfilzomib(PR-171).cdx
csChFnd80/03021816032D

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$$$$
VIOXX (rofecoxib).cdx
csChFnd80/03021816032D

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S3043

>  <Synonyms> (579)
N/A

>  <Target> (579)
COX

>  <Form> (579)
Free Base

>  <URL> (579)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

>  <CAS Number> (579)
N/A

>  <ALogP> (579)
2.871

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4

>  <HBD_Count> (579)
0

>  <Num_RotatableBonds> (579)
3

$$$$
BML-190.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (580)
1027

>  <Formula> (580)
C23H23ClN2O4

>  <MolWeight> (580)
426.89272

>  <Item Name> (580)
BML-190

>  <Catalog Number> (580)
S2854

>  <Synonyms> (580)
Indomethacin Morpholinylamide

>  <Target> (580)
Cannabinoid Receptor

>  <Form> (580)
Free Base

>  <URL> (580)
http://www.selleckchem.com/products/bml-190.html

>  <CAS Number> (580)
2854-32-2

>  <ALogP> (580)
3.707

>  <HBA_Count> (580)
4

>  <HBD_Count> (580)
0

>  <Num_RotatableBonds> (580)
4

$$$$
Semaxanib.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (581)
1028

>  <Formula> (581)
C15H14N2O

>  <MolWeight> (581)
238.28446

>  <Item Name> (581)
Semaxanib (SU5416)

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S2845

>  <Synonyms> (581)
N/A

>  <Target> (581)
VEGFR

>  <Form> (581)
Free Base

>  <URL> (581)
http://www.selleckchem.com/products/semaxanib-su5416.html

>  <CAS Number> (581)
194413-58-6

>  <ALogP> (581)
2.747

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1

>  <HBD_Count> (581)
2

>  <Num_RotatableBonds> (581)
1

$$$$
Equol.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (582)
1029

>  <Formula> (582)
C15H14O3

>  <MolWeight> (582)
242.26986

>  <Item Name> (582)
Equol

>  <Catalog Number> (582)
S2450

>  <Synonyms> (582)
N/A

>  <Target> (582)
Estrogen/progestogen Receptor

>  <Form> (582)
Free Base

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

>  <CAS Number> (582)
531-95-3

>  <ALogP> (582)
3.211

>  <HBA_Count> (582)
1

>  <HBD_Count> (582)
2

>  <Num_RotatableBonds> (582)
1

$$$$
AM251.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (583)
1031

>  <Formula> (583)
C22H21Cl2IN4O

>  <MolWeight> (583)
555.23881

>  <Item Name> (583)
AM251

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S2819

>  <Synonyms> (583)
N/A

>  <Target> (583)
Cannabinoid Receptor

>  <Form> (583)
Free Base

>  <URL> (583)
http://www.selleckchem.com/products/am251.html

>  <CAS Number> (583)
183232-66-8

>  <ALogP> (583)
6.527

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2

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1

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4

$$$$
Otilonium Bromide.cdx
csChFnd80/03021816032D

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AChR

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quaternary-N bromide salt

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 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 45 40  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (588)
1038

>  <Formula> (588)
C33H37F2N7O4

>  <MolWeight> (588)
633.6881864

>  <Item Name> (588)
Golvatinib (E7050)

>  <Catalog Number> (588)
S2859

>  <Synonyms> (588)
E7050

>  <Target> (588)
c-Met, VEGFR

>  <Form> (588)
Free Base

>  <URL> (588)
http://www.selleckchem.com/products/golvatinib-e7050.html

>  <CAS Number> (588)
928037-13-2

>  <ALogP> (588)
3.173

>  <HBA_Count> (588)
5

>  <HBD_Count> (588)
3

>  <Num_RotatableBonds> (588)
8

$$$$
WHI-P154.cdx
csChFnd80/03021816032D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  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
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 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (589)
1040

>  <Formula> (589)
C16H14BrN3O3

>  <MolWeight> (589)
376.20466

>  <Item Name> (589)
WHI-P154

>  <Catalog Number> (589)
S2867

>  <Synonyms> (589)
N/A

>  <Target> (589)
JAK, EGFR

>  <Form> (589)
Free Base

>  <URL> (589)
http://www.selleckchem.com/products/whi-p154.html

>  <CAS Number> (589)
211555-04-3

>  <ALogP> (589)
3.95

>  <HBA_Count> (589)
4

>  <HBD_Count> (589)
2

>  <Num_RotatableBonds> (589)
4

$$$$
Azelnidipine.cdx
csChFnd80/03021816032D

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    7.7768    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
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 12 24  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
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M  END
>  <Mol_ID> (590)
1043

>  <Formula> (590)
C33H34N4O6

>  <MolWeight> (590)
582.64626

>  <Item Name> (590)
Azelnidipine

>  <Catalog Number> (590)
S3053

>  <Synonyms> (590)
N/A

>  <Target> (590)
Calcium Channel

>  <Form> (590)
Free Base

>  <URL> (590)
http://www.selleckchem.com/products/azelnidipine.html

>  <CAS Number> (590)
123524-52-7

>  <ALogP> (590)
4.941

>  <HBA_Count> (590)
4

>  <HBD_Count> (590)
2

>  <Num_RotatableBonds> (590)
11

$$$$
Solifenacin succinate.cdx
csChFnd80/03021816032D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (591)
1044

>  <Formula> (591)
C27H32N2O6

>  <MolWeight> (591)
480.55278

>  <Item Name> (591)
Solifenacin succinate

>  <Catalog Number> (591)
S3048

>  <Synonyms> (591)
N/A

>  <Target> (591)
AChR

>  <Form> (591)
Succinate

>  <URL> (591)
http://www.selleckchem.com/products/solifenacin-succinate.html

>  <CAS Number> (591)
242478-38-2

>  <ALogP> (591)
0.635

>  <HBA_Count> (591)
4

>  <HBD_Count> (591)
0

>  <Num_RotatableBonds> (591)
6

$$$$
Forskolin.cdx
csChFnd80/03021816032D

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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (592)
1045

>  <Formula> (592)
C22H34O7

>  <MolWeight> (592)
410.50116

>  <Item Name> (592)
Forskolin

>  <Catalog Number> (592)
S2449

>  <Synonyms> (592)
Coleonol

>  <Target> (592)
cAMP

>  <Form> (592)
Free Base

>  <URL> (592)
http://www.selleckchem.com/products/forskolin.html

>  <CAS Number> (592)
66575-29-9

>  <ALogP> (592)
0.837

>  <HBA_Count> (592)
4

>  <HBD_Count> (592)
2

>  <Num_RotatableBonds> (592)
3

$$$$
Dexmedetomidine.cdx
csChFnd80/03021816032D

 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
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    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (593)
1053

>  <Formula> (593)
C13H16N2

>  <MolWeight> (593)
200.27954

>  <Item Name> (593)
Dexmedetomidine

>  <Catalog Number> (593)
S3075

>  <Synonyms> (593)
N/A

>  <Target> (593)
Adrenergic Receptor

>  <Form> (593)
Free Base

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

>  <CAS Number> (593)
113775-47-6

>  <ALogP> (593)
2.996

>  <HBA_Count> (593)
1

>  <HBD_Count> (593)
1

>  <Num_RotatableBonds> (593)
2

$$$$
Gambogic acid.cdx
csChFnd80/03021816032D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  5  1  1  0  0  0
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 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (594)
1057

>  <Formula> (594)
C38H44O8

>  <MolWeight> (594)
628.75116

>  <Item Name> (594)
Gambogic Acid

>  <Catalog Number> (594)
S2448

>  <Synonyms> (594)
N/A

>  <Target> (594)
Bcl-2,Caspase

>  <Form> (594)
Free Base

>  <URL> (594)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (594)
2752-65-0

>  <ALogP> (594)
6.957

>  <HBA_Count> (594)
6

>  <HBD_Count> (594)
1

>  <Num_RotatableBonds> (594)
8

$$$$
etravirine (TMC125).cdx
csChFnd80/03021816032D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7494    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    9.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (595)
1059

>  <Formula> (595)
C20H15BrN6O

>  <MolWeight> (595)
435.2767

>  <Item Name> (595)
Etravirine (TMC125)

>  <Catalog Number> (595)
S3080

>  <Synonyms> (595)
N/A

>  <Target> (595)
Reverse Transcriptase

>  <Form> (595)
Free Base

>  <URL> (595)
http://www.selleckchem.com/products/etravirine-tmc125.html

>  <CAS Number> (595)
269055-15-4

>  <ALogP> (595)
5.492

>  <HBA_Count> (595)
3

>  <HBD_Count> (595)
2

>  <Num_RotatableBonds> (595)
4

$$$$
U-104.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (596)
1060

>  <Formula> (596)
C13H12FN3O3S

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>  <Item Name> (596)
U-104

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S2866

>  <Synonyms> (596)
N/A

>  <Target> (596)
Carbonic Anhydrase

>  <Form> (596)
Free Base

>  <URL> (596)
http://www.selleckchem.com/products/u-104.html

>  <CAS Number> (596)
178606-66-1

>  <ALogP> (596)
1.433

>  <HBA_Count> (596)
3

>  <HBD_Count> (596)
3

>  <Num_RotatableBonds> (596)
3

$$$$
Rupatadine fumarate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (597)
1063

>  <Formula> (597)
C30H30ClN3O4

>  <MolWeight> (597)
532.0299

>  <Item Name> (597)
Rupatadine Fumarate

>  <Catalog Number> (597)
S3052

>  <Synonyms> (597)
N/A

>  <Target> (597)
Histamine Receptor

>  <Form> (597)
Fumarate

>  <URL> (597)
http://www.selleckchem.com/products/rupatadine-fumarate.html

>  <CAS Number> (597)
182349-12-8

>  <ALogP> (597)
2.672

>  <HBA_Count> (597)
4

>  <HBD_Count> (597)
0

>  <Num_RotatableBonds> (597)
4

$$$$
GW4064.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (598)
1064

>  <Formula> (598)
C28H22Cl3NO4

>  <MolWeight> (598)
542.83758

>  <Item Name> (598)
GW 4064

>  <Catalog Number> (598)
S2782

>  <Synonyms> (598)
N/A

>  <Target> (598)
FXR

>  <Form> (598)
Free Base

>  <URL> (598)
http://www.selleckchem.com/products/gw-4064.html

>  <CAS Number> (598)
278779-30-9

>  <ALogP> (598)
8.682

>  <HBA_Count> (598)
4

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0

>  <Num_RotatableBonds> (598)
8

$$$$
VU 0364770.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (599)
1065

>  <Formula> (599)
C12H9ClN2O

>  <MolWeight> (599)
232.66566

>  <Item Name> (599)
VU 0364770

>  <Catalog Number> (599)
S2862

>  <Synonyms> (599)
N/A

>  <Target> (599)
GluR

>  <Form> (599)
Free Base

>  <URL> (599)
http://www.selleckchem.com/products/vu-0364770.html

>  <CAS Number> (599)
61350-00-3

>  <ALogP> (599)
2.557

>  <HBA_Count> (599)
2

>  <HBD_Count> (599)
1

>  <Num_RotatableBonds> (599)
2

$$$$
Ambroxol HCl.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (600)
1067

>  <Formula> (600)
C13H19Br2ClN2O

>  <MolWeight> (600)
414.56376

>  <Item Name> (600)
Ambroxol HCl

>  <Catalog Number> (600)
S3064

>  <Synonyms> (600)
N/A

>  <Target> (600)
Sodium Channel

>  <Form> (600)
Hydrochloride

>  <URL> (600)
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>  <CAS Number> (600)
23828-92-4

>  <ALogP> (600)
3.121

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0

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3

>  <Num_RotatableBonds> (600)
3

$$$$
PHA-767491.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (601)
1068

>  <Formula> (601)
C12H12ClN3O

>  <MolWeight> (601)
249.69618

>  <Item Name> (601)
PHA-767491

>  <Catalog Number> (601)
S2742

>  <Synonyms> (601)
N/A
CAY1057

>  <Target> (601)
CDK

>  <Form> (601)
hydrochloride

>  <URL> (601)
http://www.selleckchem.com/products/pha-767491.html
767491.html

>  <CAS Number> (601)
942425-68-5

>  <ALogP> (601)
1.252

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2

>  <HBD_Count> (601)
2

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1

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (602)
1070

>  <Formula> (602)
C16H32Br2N2

>  <MolWeight> (602)
412.24668

>  <Item Name> (602)
IEM 1754 dihydrobroMide

>  <Catalog Number> (602)
S2860

>  <Synonyms> (602)
N/A

>  <Target> (602)
5-HT Receptor

>  <Form> (602)
DihydrobroMide

>  <URL> (602)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

>  <CAS Number> (602)
162831-31-4

>  <ALogP> (602)
3.51

>  <HBA_Count> (602)
0

>  <HBD_Count> (602)
2

>  <Num_RotatableBonds> (602)
7

$$$$
IKK-16.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (603)
1072

>  <Formula> (603)
C28H29N5OS

>  <MolWeight> (603)
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>  <Item Name> (603)
IKK-16

>  <Catalog Number> (603)
S2882

>  <Synonyms> (603)
N/A

>  <Target> (603)
IKK

>  <Form> (603)
Free Base

>  <URL> (603)
http://www.selleckchem.com/products/ikk-16.html

>  <CAS Number> (603)
873225-46-8

>  <ALogP> (603)
5.208

>  <HBA_Count> (603)
3

>  <HBD_Count> (603)
1

>  <Num_RotatableBonds> (603)
5

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (604)
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>  <Formula> (604)
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>  <MolWeight> (604)
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>  <Item Name> (604)
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>  <Catalog Number> (604)
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>  <Synonyms> (604)
N/A

>  <Target> (604)
DPP-4

>  <Form> (604)
Free Base

>  <URL> (604)
http://www.selleckchem.com/products/alogliptin-syr-322.html

>  <CAS Number> (604)
850649-61-5

>  <ALogP> (604)
1.271

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2

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1

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3

$$$$
Indacaterol Maleate.cdx
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M  END
>  <Mol_ID> (605)
1074

>  <Formula> (605)
C28H32N2O7

>  <MolWeight> (605)
508.56288

>  <Item Name> (605)
Indacaterol Maleate

>  <Catalog Number> (605)
S3083

>  <Synonyms> (605)
N/A

>  <Target> (605)
Adrenergic Receptor

>  <Form> (605)
Maleate

>  <URL> (605)
http://www.selleckchem.com/products/indacaterol-maleate.html

>  <CAS Number> (605)
753498-25-8

>  <ALogP> (605)
1.264

>  <HBA_Count> (605)
3

>  <HBD_Count> (605)
4

>  <Num_RotatableBonds> (605)
8

$$$$
Betulinic acid.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (606)
1075

>  <Formula> (606)
C30H48O3

>  <MolWeight> (606)
456.70032

>  <Item Name> (606)
Betulinic acid

>  <Catalog Number> (606)
S3603

>  <Target> (606)
N/A

>  <Form> (606)
Free Base

>  <URL> (606)
http://www.selleckchem.com/products/betulinic-acid.html

>  <CAS Number> (606)
472-15-1

>  <ALogP> (606)
6.546

>  <HBA_Count> (606)
1

>  <HBD_Count> (606)
1

>  <Num_RotatableBonds> (606)
2

$$$$
PF-562271.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (607)
1077

>  <Formula> (607)
C21H20F3N7O3S

>  <MolWeight> (607)
507.4888096

>  <Item Name> (607)
PF-562271

>  <Catalog Number> (607)
S2890

>  <Synonyms> (607)
N/A

>  <Form> (607)
Free Base

>  <URL> (607)
http://www.selleckchem.com/products/pf-562271.html

>  <CAS Number> (607)
717907-75-0

>  <ALogP> (607)
2.491

>  <HBA_Count> (607)
6

>  <HBD_Count> (607)
3

>  <Num_RotatableBonds> (607)
8

$$$$
Pirfenidone.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (608)
1078

>  <Formula> (608)
C12H11NO

>  <MolWeight> (608)
185.22184

>  <Item Name> (608)
Pirfenidone

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S2907

>  <Synonyms> (608)
N/A

>  <Target> (608)
TGF-beta/Smad

>  <Form> (608)
Free Base

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

>  <CAS Number> (608)
53179-13-8

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1.905

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1

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0

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1

$$$$
VU 0361737.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (609)
1080

>  <Formula> (609)
C13H11ClN2O2

>  <MolWeight> (609)
262.69164

>  <Item Name> (609)
VU 0361737

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S2892

>  <Synonyms> (609)
N/A

>  <Target> (609)
GluR

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Free Base

>  <URL> (609)
http://www.selleckchem.com/products/vu-0361737.html

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1161205-04-4

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2.54

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3

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3

$$$$
GW 441756.cdx
csChFnd80/03021816032D

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Others

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Free Base

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http://www.selleckchem.com/products/gw-441756.html

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504433-23-2

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2.508

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2

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N/A

>  <Target> (611)
S6 Kinase

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Free Base

>  <URL> (611)
http://www.selleckchem.com/products/bi-d1870.html

>  <CAS Number> (611)
501437-28-1

>  <ALogP> (611)
4.069

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5

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1084

>  <Formula> (612)
C18H22N2O

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EGFR

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Free Base

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http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

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10537-47-0

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4.574

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0

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1

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3

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csChFnd80/03021816032D

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>  <Item Name> (613)
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>  <Target> (613)
VEGFR

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>  <URL> (613)
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>  <HBD_Count> (614)
1

>  <Num_RotatableBonds> (614)
4

$$$$
S-Ruxolitinib.cdx
csChFnd80/03021816032D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (615)
1088

>  <Formula> (615)
C17H18N6

>  <MolWeight> (615)
306.36502

>  <Item Name> (615)
S-Ruxolitinib

>  <Catalog Number> (615)
S2902

>  <Synonyms> (615)
N/A

>  <Target> (615)
JAK

>  <Form> (615)
Free Base

>  <URL> (615)
http://www.selleckchem.com/products/s-ruxolitinib.html

>  <CAS Number> (615)
941685-37-6

>  <ALogP> (615)
2.88

>  <HBA_Count> (615)
3

>  <HBD_Count> (615)
1

>  <Num_RotatableBonds> (615)
4

$$$$
Lumiracoxib.cdx
csChFnd80/03021816032D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    0.0024    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
  6  7  1  0  0  0  0
  5  8  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
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 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
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (616)
1089

>  <Formula> (616)
C15H13ClFNO2

>  <MolWeight> (616)
293.7206232

>  <Item Name> (616)
Lumiracoxib (COX-189)

>  <Catalog Number> (616)
S2903

>  <Synonyms> (616)
N/A

>  <Target> (616)
COX

>  <Form> (616)
Free Base

>  <URL> (616)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

>  <CAS Number> (616)
220991-20-8

>  <ALogP> (616)
4.4

>  <HBA_Count> (616)
1

>  <HBD_Count> (616)
1

>  <Num_RotatableBonds> (616)
4

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/03021816032D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2927    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (617)
1092

>  <Formula> (617)
C23H27Cl2N3O2

>  <MolWeight> (617)
448.38538

>  <Item Name> (617)
Aripiprazole (Abilify)

>  <Catalog Number> (617)
S1975

>  <Synonyms> (617)
N/A

>  <Target> (617)
5-HT Receptor

>  <Form> (617)
Free Base

>  <URL> (617)
http://www.selleckchem.com/products/aripiprazole-abilify.html

>  <CAS Number> (617)
129722-12-9

>  <ALogP> (617)
4.998

>  <HBA_Count> (617)
2

>  <HBD_Count> (617)
1

>  <Num_RotatableBonds> (617)
7

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/03021816032D

 22 23  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  1  0  0  0  0
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 10  5  1  0  0  0  0
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 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (618)
1093

>  <Formula> (618)
C18H20ClNOS

>  <MolWeight> (618)
333.8755

>  <Item Name> (618)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (618)
S2084

>  <Synonyms> (618)
N/A

>  <Target> (618)
5-HT Receptor

>  <Form> (618)
HCl

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

>  <CAS Number> (618)
136434-34-9

>  <ALogP> (618)
4.228

>  <HBA_Count> (618)
1

>  <HBD_Count> (618)
1

>  <Num_RotatableBonds> (618)
6

$$$$
Almotriptan malate.cdx
csChFnd80/03021816032D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  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  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  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 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
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (619)
1094

>  <Formula> (619)
C21H31N3O7S

>  <MolWeight> (619)
469.55174

>  <Item Name> (619)
Almotriptan malate (Axert)

>  <Catalog Number> (619)
S2096

>  <Synonyms> (619)
N/A

>  <Target> (619)
5-HT Receptor

>  <Form> (619)
Malate

>  <URL> (619)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (619)
181183-52-8

>  <ALogP> (619)
-1.943

>  <HBA_Count> (619)
4

>  <HBD_Count> (619)
2

>  <Num_RotatableBonds> (619)
9

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/03021816032D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (620)
1095

>  <Formula> (620)
C19H21ClFNO3

>  <MolWeight> (620)
365.8263432

>  <Item Name> (620)
Paroxetine HCl

>  <Catalog Number> (620)
S3005

>  <Synonyms> (620)
N/A

>  <Target> (620)
5-HT Receptor

>  <Form> (620)
Hydrochloride

>  <URL> (620)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (620)
78246-49-8

>  <ALogP> (620)
3.611

>  <HBA_Count> (620)
3

>  <HBD_Count> (620)
1

>  <Num_RotatableBonds> (620)
4

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/03021816032D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 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
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (621)
1096

>  <Formula> (621)
C27H37ClN2O5

>  <MolWeight> (621)
505.04608

>  <Item Name> (621)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (621)
S2086

>  <Synonyms> (621)
N/A

>  <Target> (621)
Adrenergic Receptor

>  <Form> (621)
HCl

>  <URL> (621)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (621)
148849-67-6

>  <ALogP> (621)
3.753

>  <HBA_Count> (621)
5

>  <HBD_Count> (621)
0

>  <Num_RotatableBonds> (621)
10

$$$$
Betaxolol.cdx
csChFnd80/03021816032D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (622)
1097

>  <Formula> (622)
C18H29NO3

>  <MolWeight> (622)
307.42776

>  <Item Name> (622)
Betaxolol (Betoptic)

>  <Catalog Number> (622)
S2091

>  <Synonyms> (622)
N/A

>  <Target> (622)
Adrenergic Receptor

>  <Form> (622)
Free Base

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

>  <CAS Number> (622)
659-18-7

>  <ALogP> (622)
2.577

>  <HBA_Count> (622)
2

>  <HBD_Count> (622)
2

>  <Num_RotatableBonds> (622)
11

$$$$
Detomidine hydrochloride.cdx
csChFnd80/03021816032D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    1.7792    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
  5  8  1  0  0  0  0
  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
>  <Mol_ID> (623)
1098

>  <Formula> (623)
C12H15ClN2

>  <MolWeight> (623)
222.7139

>  <Item Name> (623)
Detomidine HCl

>  <Catalog Number> (623)
S2092

>  <Synonyms> (623)
N/A

>  <Target> (623)
Adrenergic Receptor

>  <Form> (623)
HCl

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

>  <CAS Number> (623)
90038-01-0

>  <ALogP> (623)
3.053

>  <HBA_Count> (623)
1

>  <HBD_Count> (623)
1

>  <Num_RotatableBonds> (623)
2

$$$$
Cisatracurium besylate.cdx
csChFnd80/03021816032D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.9896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.0580   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (624)
1099

>  <Formula> (624)
C65H82N2O18S2

>  <MolWeight> (624)
1243.47918

>  <Item Name> (624)
Cisatracurium besylate (Nimbex)

>  <Catalog Number> (624)
S2113

>  <Synonyms> (624)
N/A

>  <Target> (624)
Adrenergic Receptor

>  <Form> (624)
Besylate

>  <URL> (624)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

>  <CAS Number> (624)
96946-42-8

>  <ALogP> (624)
3.646

>  <HBA_Count> (624)
12

>  <HBD_Count> (624)
0

>  <Num_RotatableBonds> (624)
28

$$$$
Trimebutine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (625)
1101

>  <Formula> (625)
C22H29NO5

>  <MolWeight> (625)
387.46936

>  <Item Name> (625)
Trimebutine

>  <Catalog Number> (625)
S2085

>  <Synonyms> (625)
N/A

>  <Target> (625)
Opioid Receptor

>  <Form> (625)
Free Base

>  <URL> (625)
http://www.selleckchem.com/products/trimebutine.html

>  <CAS Number> (625)
39133-31-8

>  <ALogP> (625)
4.115

>  <HBA_Count> (625)
5

>  <HBD_Count> (625)
0

>  <Num_RotatableBonds> (625)
10

$$$$
PF477736.cdx
csChFnd80/03021816032D

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PF-00477736

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Chk

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Free Base

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952021-60-2

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4

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4

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4

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1105

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C26H26N4O3

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N/A

>  <Target> (627)
PKC

>  <Form> (627)
Free Base

>  <URL> (627)
http://www.selleckchem.com/products/go-6983.html

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133053-19-7

>  <ALogP> (627)
3.54

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3

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2

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7

$$$$
Dapivirine.cdx
csChFnd80/03021816032D

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1106

>  <Formula> (628)
C20H19N5

>  <MolWeight> (628)
329.39836

>  <Item Name> (628)
Dapivirine (TMC120)

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S2914

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TMC120

>  <Target> (628)
Reverse Transcriptase

>  <Form> (628)
Free Base

>  <URL> (628)
http://www.selleckchem.com/products/dapivirine.html

>  <CAS Number> (628)
244767-67-7

>  <ALogP> (628)
5.549

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2

>  <HBD_Count> (628)
2

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$$$$
IOX2.cdx
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1109

>  <Formula> (629)
C19H16N2O5

>  <MolWeight> (629)
352.34074

>  <Item Name> (629)
IOX2

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S2919

>  <Synonyms> (629)
N/A

>  <Target> (629)
HIF

>  <Form> (629)
Free Base

>  <URL> (629)
http://www.selleckchem.com/products/iox2.html

>  <CAS Number> (629)
931398-72-0

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1.153

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2

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5

$$$$
PF 573228.cdx
csChFnd80/03021816032D

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PERK

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PLK

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TAK 715.cdx
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>  <URL> (634)
http://www.selleckchem.com/products/tak-715.html

>  <CAS Number> (634)
303162-79-0

>  <ALogP> (634)
5.629

>  <HBA_Count> (634)
3

>  <HBD_Count> (634)
1

>  <Num_RotatableBonds> (634)
5

$$$$
TDZD-8.cdx
csChFnd80/03021816032D

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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (635)
1117

>  <Formula> (635)
C10H10N2O2S

>  <MolWeight> (635)
222.2636

>  <Item Name> (635)
TDZD-8

>  <Catalog Number> (635)
S2926

>  <Synonyms> (635)
N/A

>  <Target> (635)
GSK-3

>  <Form> (635)
Free Base

>  <URL> (635)
http://www.selleckchem.com/products/tdzd-8.html

>  <CAS Number> (635)
327036-89-5

>  <ALogP> (635)
2.145

>  <HBA_Count> (635)
2

>  <HBD_Count> (635)
0

>  <Num_RotatableBonds> (635)
2

$$$$
Fluvoxamine maleate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (636)
1120

>  <Formula> (636)
C19H25F3N2O6

>  <MolWeight> (636)
434.4068096

>  <Item Name> (636)
Fluvoxamine maleate

>  <Catalog Number> (636)
S1336

>  <Synonyms> (636)
Luvox

>  <Target> (636)
5-HT Receptor

>  <Form> (636)
Maleate

>  <URL> (636)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

>  <CAS Number> (636)
61718-82-9

>  <ALogP> (636)
0.111

>  <HBA_Count> (636)
5

>  <HBD_Count> (636)
1

>  <Num_RotatableBonds> (636)
12

$$$$
Oxcarbazepine.cdx
csChFnd80/03021816032D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (637)
1121

>  <Formula> (637)
C15H12N2O2

>  <MolWeight> (637)
252.26798

>  <Item Name> (637)
Oxcarbazepine

>  <Catalog Number> (637)
S1391

>  <Synonyms> (637)
Trileptal

>  <Target> (637)
Sodium Channel

>  <Form> (637)
Free Base

>  <URL> (637)
http://www.selleckchem.com/products/Oxcarbazepine.html

>  <CAS Number> (637)
28721-07-5

>  <ALogP> (637)
2.131

>  <HBA_Count> (637)
2

>  <HBD_Count> (637)
1

>  <Num_RotatableBonds> (637)
0

$$$$
H-89.cdx
csChFnd80/03021816032D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (638)
1122

>  <Formula> (638)
C20H22BrCl2N3O2S

>  <MolWeight> (638)
519.28258

>  <Item Name> (638)
H 89 2HCl

>  <Catalog Number> (638)
S1582

>  <Synonyms> (638)
N/A

>  <Target> (638)
S6 Kinase

>  <Form> (638)
Dihydrochloride

>  <URL> (638)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

>  <CAS Number> (638)
130964-39-5

>  <ALogP> (638)
3.665

>  <HBA_Count> (638)
3

>  <HBD_Count> (638)
2

>  <Num_RotatableBonds> (638)
8

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (639)
1127

>  <Formula> (639)
C9H9Cl2N5S

>  <MolWeight> (639)
290.17226

>  <Item Name> (639)
Tizanidine HCl

>  <Catalog Number> (639)
S1437

>  <Synonyms> (639)
Zanaflex, Sirdalud

>  <Target> (639)
Adrenergic Receptor

>  <Form> (639)
Hydrochloride

>  <URL> (639)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

>  <CAS Number> (639)
64461-82-1

>  <ALogP> (639)
2.199

>  <HBA_Count> (639)
3

>  <HBD_Count> (639)
2

>  <Num_RotatableBonds> (639)
2

$$$$
Linezolid.cdx
csChFnd80/03021816032D

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    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    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
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  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
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 15 19  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (640)
1129

>  <Formula> (640)
C23H23N7O5

>  <MolWeight> (640)
477.47262

>  <Item Name> (640)
Pralatrexate(Folotyn)

>  <Catalog Number> (640)
S1497

>  <Synonyms> (640)
Folotyn

>  <Target> (640)
DHFR

>  <Form> (640)
Free Base

>  <URL> (640)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (640)
146464-95-1

>  <ALogP> (640)
1.94

>  <HBA_Count> (640)
7

>  <HBD_Count> (640)
3

>  <Num_RotatableBonds> (640)
10

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/03021816032D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
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  1 24  1  0  0  0  0
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 23 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (641)
1140

>  <Formula> (641)
C26H28Cl2F2N2

>  <MolWeight> (641)
477.4167264

>  <Item Name> (641)
Flunarizine 2HCl

>  <Catalog Number> (641)
S2030

>  <Synonyms> (641)
N/A

>  <Target> (641)
Calcium Channel

>  <Form> (641)
2HCl

>  <URL> (641)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

>  <CAS Number> (641)
30484-77-6

>  <ALogP> (641)
6.699

>  <HBA_Count> (641)
0

>  <HBD_Count> (641)
0

>  <Num_RotatableBonds> (641)
6

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/03021816032D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    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  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
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 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
 17 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
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (642)
1144

>  <Formula> (642)
C24H36O5

>  <MolWeight> (642)
404.53964

>  <Item Name> (642)
Lovastatin (Mevacor)

>  <Catalog Number> (642)
S2061

>  <Synonyms> (642)
N/A

>  <Target> (642)
HMG-CoA Reductase

>  <Form> (642)
Free Base

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

>  <CAS Number> (642)
75330-75-5

>  <ALogP> (642)
4.218

>  <HBA_Count> (642)
4

>  <HBD_Count> (642)
1

>  <Num_RotatableBonds> (642)
7

$$$$
Atorvastatin calcium.cdx
csChFnd80/03021816032D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9902    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1068    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7546    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3822    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0968    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0511    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3718    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1976    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4726    2.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    9.0250    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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1152

>  <Formula> (643)
C66H68CaF2N4O10

>  <MolWeight> (643)
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>  <Item Name> (643)
Atorvastatin calcium (Lipitor)

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S2077

>  <Synonyms> (643)
N/A

>  <Target> (643)
HMG-CoA Reductase

>  <Form> (643)
Calcium

>  <URL> (643)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (643)
134523-03-8

>  <ALogP> (643)
8.163

>  <HBA_Count> (643)
2

>  <HBD_Count> (643)
6

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24

$$$$
Moexipril hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (644)
1154

>  <Formula> (644)
C27H35ClN2O7

>  <MolWeight> (644)
535.029

>  <Item Name> (644)
Moexipril HCl

>  <Catalog Number> (644)
S2079

>  <Synonyms> (644)
N/A

>  <Target> (644)
RAAS

>  <Form> (644)
Hydrochloride

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

>  <CAS Number> (644)
82586-52-5

>  <ALogP> (644)
1.005

>  <HBA_Count> (644)
6

>  <HBD_Count> (644)
1

>  <Num_RotatableBonds> (644)
12

$$$$
Cleviprex.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (645)
1155

>  <Formula> (645)
C21H23Cl2NO6

>  <MolWeight> (645)
456.31642

>  <Item Name> (645)
Clevidipine Butyrate

>  <Catalog Number> (645)
S2080

>  <Synonyms> (645)
N/A

>  <Target> (645)
Calcium Channel

>  <Form> (645)
Free Base

>  <URL> (645)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

>  <CAS Number> (645)
167221-71-8

>  <ALogP> (645)
4.145

>  <HBA_Count> (645)
6

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1

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10

$$$$
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csChFnd80/03021816032D

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 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
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 18 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (646)
1159

>  <Formula> (646)
C23H29ClN2O5S2

>  <MolWeight> (646)
513.06976

>  <Item Name> (646)
Temocapril HCl

>  <Catalog Number> (646)
S2099

>  <Synonyms> (646)
N/A

>  <Target> (646)
RAAS

>  <Form> (646)
Hydrochloride

>  <URL> (646)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (646)
110221-44-8

>  <ALogP> (646)
0.787

>  <HBA_Count> (646)
4

>  <HBD_Count> (646)
1

>  <Num_RotatableBonds> (646)
11

$$$$
Gabexate mesylate.cdx
csChFnd80/03021816032D

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   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    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
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  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 24 25  2  0  0  0  0
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 25 27  1  0  0  0  0
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M  END
>  <Mol_ID> (647)
1160

>  <Formula> (647)
C17H27N3O7S

>  <MolWeight> (647)
417.47718

>  <Item Name> (647)
Gabexate mesylate

>  <Catalog Number> (647)
S2101

>  <Synonyms> (647)
N/A

>  <Target> (647)
Proteasome

>  <Form> (647)
Mesylate

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

>  <CAS Number> (647)
56974-61-9

>  <ALogP> (647)
1.774

>  <HBA_Count> (647)
4

>  <HBD_Count> (647)
2

>  <Num_RotatableBonds> (647)
12

$$$$
Rasagiline mesylate.cdx
csChFnd80/03021816032D

 18 18  0  0  0  0  0  0  0  0999 V2000
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   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (648)
1161

>  <Formula> (648)
C13H17NO3S

>  <MolWeight> (648)
267.34398

>  <Item Name> (648)
Rasagiline mesylate

>  <Catalog Number> (648)
S2102

>  <Synonyms> (648)
N/A

>  <Target> (648)
MAO

>  <Form> (648)
Mesylate

>  <URL> (648)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (648)
161735-79-1

>  <ALogP> (648)
2.705

>  <HBA_Count> (648)
0

>  <HBD_Count> (648)
1

>  <Num_RotatableBonds> (648)
2

$$$$
Flunixin meglumine.cdx
csChFnd80/03021816032D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  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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 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (649)
1162

>  <Formula> (649)
C21H28F3N3O7

>  <MolWeight> (649)
491.4581296

>  <Item Name> (649)
Flunixin meglumin

>  <Catalog Number> (649)
S2108

>  <Synonyms> (649)
N/A

>  <Target> (649)
COX

>  <Form> (649)
Meglumin

>  <URL> (649)
http://www.selleckchem.com/products/flunixin-meglumin.html

>  <CAS Number> (649)
42461-84-7

>  <ALogP> (649)
-1.676

>  <HBA_Count> (649)
2

>  <HBD_Count> (649)
7

>  <Num_RotatableBonds> (649)
10

$$$$

csChFnd80/03021816032D

 60 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (650)
1165

>  <Formula> (650)
C44H76N4O10S2

>  <MolWeight> (650)
885.22504

>  <Item Name> (650)
Ibutilide fumarate

>  <Catalog Number> (650)
S2118

>  <Synonyms> (650)
N/A

>  <Target> (650)
Sodium Channel

>  <Form> (650)
Fumarate

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

>  <CAS Number> (650)
122647-32-9

>  <ALogP> (650)
1.954

>  <HBA_Count> (650)
6

>  <HBD_Count> (650)
4

>  <Num_RotatableBonds> (650)
30

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (651)
1175

>  <Formula> (651)
C19H19N3O6

>  <MolWeight> (651)
385.37066

>  <Item Name> (651)
Nilvadipine (ARC029)

>  <Catalog Number> (651)
S2721

>  <Synonyms> (651)
N/A

>  <Target> (651)
Calcium Channel

>  <Form> (651)
Free Base

>  <URL> (651)
http://www.selleckchem.com/products/nilvadipine-arc029.html

>  <CAS Number> (651)
75530-68-6

>  <ALogP> (651)
2.087

>  <HBA_Count> (651)
4

>  <HBD_Count> (651)
1

>  <Num_RotatableBonds> (651)
7

$$$$
Zaltoprofen.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (652)
1178

>  <Formula> (652)
C17H14O3S

>  <MolWeight> (652)
298.35626

>  <Item Name> (652)
Zaltoprofen

>  <Catalog Number> (652)
S3008

>  <Synonyms> (652)
N/A

>  <Target> (652)
COX

>  <Form> (652)
Free Base

>  <URL> (652)
http://www.selleckchem.com/products/zaltoprofen.html

>  <CAS Number> (652)
74711-43-6

>  <ALogP> (652)
3.684

>  <HBA_Count> (652)
2

>  <HBD_Count> (652)
0

>  <Num_RotatableBonds> (652)
2

$$$$
aspirin.cdx
csChFnd80/03021816032D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (653)
1179

>  <Formula> (653)
C9H8O4

>  <MolWeight> (653)
180.15742

>  <Item Name> (653)
Aspirin (Acetylsalicylic acid)

>  <Catalog Number> (653)
S3017

>  <Synonyms> (653)
N/A

>  <Target> (653)
COX

>  <Form> (653)
Free Base

>  <URL> (653)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

>  <CAS Number> (653)
50-78-2

>  <ALogP> (653)
1.227

>  <HBA_Count> (653)
3

>  <HBD_Count> (653)
0

>  <Num_RotatableBonds> (653)
3

$$$$
Niflumic acid.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (654)
1180

>  <Formula> (654)
C13H9F3N2O2

>  <MolWeight> (654)
282.2179696

>  <Item Name> (654)
Niflumic acid

>  <Catalog Number> (654)
S3018

>  <Synonyms> (654)
N/A

>  <Target> (654)
GABA Receptor

>  <Form> (654)
Free Base

>  <URL> (654)
http://www.selleckchem.com/products/niflumic-acid.html

>  <CAS Number> (654)
4394-00-7

>  <ALogP> (654)
3.34

>  <HBA_Count> (654)
2

>  <HBD_Count> (654)
1

>  <Num_RotatableBonds> (654)
4

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (655)
1181

>  <Formula> (655)
C11H6F3NO2S

>  <MolWeight> (655)
273.2310496

>  <Item Name> (655)
SMI-4a

>  <Catalog Number> (655)
S8005

>  <Synonyms> (655)
N/A

>  <Target> (655)
Pim

>  <Form> (655)
Free Base

>  <URL> (655)
http://www.selleckchem.com/products/smi-4a.html

>  <CAS Number> (655)
438190-29-5

>  <ALogP> (655)
2.884

>  <HBA_Count> (655)
2

>  <HBD_Count> (655)
1

>  <Num_RotatableBonds> (655)
2

$$$$
BIX01294 3HCl.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (656)
1182

>  <Formula> (656)
C28H41Cl3N6O2

>  <MolWeight> (656)
600.02314

>  <Item Name> (656)
BIX01294

>  <Catalog Number> (656)
S8006

>  <Synonyms> (656)
N/A

>  <Target> (656)
Methyltransferase

>  <Form> (656)
Trihydrochloride

>  <URL> (656)
http://www.selleckchem.com/products/bix-01294.html

>  <CAS Number> (656)
1392399-03-9

>  <ALogP> (656)
5.246

>  <HBA_Count> (656)
4

>  <HBD_Count> (656)
1

>  <Num_RotatableBonds> (656)
7

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (657)
1183

>  <Formula> (657)
C25H35N3O6S

>  <MolWeight> (657)
505.6269

>  <Item Name> (657)
Amprenavir (Agenerase)

>  <Catalog Number> (657)
S1639

>  <Synonyms> (657)
Agenerase

>  <Target> (657)
HIV Protease

>  <Form> (657)
Free Base

>  <URL> (657)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (657)
161814-49-9

>  <ALogP> (657)
2.429

>  <HBA_Count> (657)
5

>  <HBD_Count> (657)
3

>  <Num_RotatableBonds> (657)
12

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/03021816032D

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Prezista, TMC114

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HIV Protease

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PI3K

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HDAC

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http://www.selleckchem.com/products/evacetrapib-ly2484595.html

>  <CAS Number> (661)
1186486-62-3

>  <ALogP> (661)
8.617

>  <HBA_Count> (661)
4

>  <HBD_Count> (661)
0

>  <Num_RotatableBonds> (661)
9

$$$$
BAY 11-7082.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (662)
1190

>  <Formula> (662)
C10H9NO2S

>  <MolWeight> (662)
207.24896

>  <Item Name> (662)
BAY 11-7082 (BAY 11-7821)

>  <Catalog Number> (662)
S2913

>  <Synonyms> (662)
N/A

>  <Target> (662)
I¦ÊB/IKK

>  <Form> (662)
Free Base

>  <URL> (662)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

>  <CAS Number> (662)
19542-67-7

>  <ALogP> (662)
1.721

>  <HBA_Count> (662)
2

>  <HBD_Count> (662)
0

>  <Num_RotatableBonds> (662)
2

$$$$
Apoptosis Activator II.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (663)
1191

>  <Formula> (663)
C15H9Cl2NO2

>  <MolWeight> (663)
306.14346

>  <Item Name> (663)
Apoptosis Activator 2

>  <Catalog Number> (663)
S2927

>  <Synonyms> (663)
N/A

>  <Target> (663)
Caspase

>  <Form> (663)
Free Base

>  <URL> (663)
http://www.selleckchem.com/products/apoptosis-activator-2.html

>  <CAS Number> (663)
79183-19-0

>  <ALogP> (663)
3.788

>  <HBA_Count> (663)
2

>  <HBD_Count> (663)
0

>  <Num_RotatableBonds> (663)
2

$$$$
GNF-2.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (664)
1192

>  <Formula> (664)
C18H13F3N4O2

>  <MolWeight> (664)
374.3166296

>  <Item Name> (664)
GNF-2

>  <Catalog Number> (664)
S2899

>  <Synonyms> (664)
N/A

>  <Target> (664)
Bcr-Abl

>  <Form> (664)
Free Base

>  <URL> (664)
http://www.selleckchem.com/products/gnf-2.html

>  <CAS Number> (664)
778270-11-4

>  <ALogP> (664)
5.209

>  <HBA_Count> (664)
4

>  <HBD_Count> (664)
2

>  <Num_RotatableBonds> (664)
6

$$$$
PQ 401.cdx
csChFnd80/03021816032D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (665)
1193

>  <Formula> (665)
C18H16ClN3O2

>  <MolWeight> (665)
341.79154

>  <Item Name> (665)
PQ 401

>  <Catalog Number> (665)
S8003

>  <Synonyms> (665)
N/A

>  <Target> (665)
IGF-1R

>  <Form> (665)
Free Base

>  <URL> (665)
http://www.selleckchem.com/products/pq-401.html

>  <CAS Number> (665)
196868-63-0

>  <ALogP> (665)
3.639

>  <HBA_Count> (665)
3

>  <HBD_Count> (665)
2

>  <Num_RotatableBonds> (665)
3

$$$$
Tenovin-1.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (666)
1194

>  <Formula> (666)
C20H23N3O2S

>  <MolWeight> (666)
369.48052

>  <Item Name> (666)
Tenovin-1

>  <Catalog Number> (666)
S8000

>  <Synonyms> (666)
N/A

>  <Target> (666)
p53

>  <Form> (666)
Free Base

>  <URL> (666)
http://www.selleckchem.com/products/tenovin-1.html

>  <CAS Number> (666)
380315-80-0

>  <ALogP> (666)
4.287

>  <HBA_Count> (666)
2

>  <HBD_Count> (666)
3

>  <Num_RotatableBonds> (666)
6

$$$$
Pifithrin-¦Á.cdx
csChFnd80/03021816032D

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    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
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 13 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (667)
1195

>  <Formula> (667)
C16H19BrN2OS

>  <MolWeight> (667)
367.30386

>  <Item Name> (667)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Catalog Number> (667)
S2929

>  <Synonyms> (667)
N/A

>  <Target> (667)
p53

>  <Form> (667)
HBr

>  <URL> (667)
http://www.selleckchem.com/products/pifithrin-alpha.html

>  <CAS Number> (667)
63208-82-2

>  <ALogP> (667)
3.993

>  <HBA_Count> (667)
1

>  <HBD_Count> (667)
0

>  <Num_RotatableBonds> (667)
3

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/03021816032D

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    7.6095   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 35  1  6  0  0  0
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M  END
>  <Mol_ID> (668)
1196

>  <Formula> (668)
C23H30ClN7O6

>  <MolWeight> (668)
535.9806

>  <Item Name> (668)
CGS 21680 HCl

>  <Catalog Number> (668)
S2153

>  <Synonyms> (668)
N/A

>  <Target> (668)
5-alpha Reductase

>  <Form> (668)
Hydrochloride

>  <URL> (668)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

>  <CAS Number> (668)
124431-80-7

>  <ALogP> (668)
0.911

>  <HBA_Count> (668)
6

>  <HBD_Count> (668)
5

>  <Num_RotatableBonds> (668)
10

$$$$
Epiandrosterone.cdx
csChFnd80/03021816032D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (669)
1197

>  <Formula> (669)
C19H30O2

>  <MolWeight> (669)
290.4403

>  <Item Name> (669)
Epiandrosterone (3¦Â-androsterone)

>  <Catalog Number> (669)
S2832

>  <Synonyms> (669)
N/A

>  <Target> (669)
Estrogen/progestogen Receptor

>  <Form> (669)
Free Base

>  <URL> (669)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

>  <CAS Number> (669)
481-29-8

>  <ALogP> (669)
3.588

>  <HBA_Count> (669)
1

>  <HBD_Count> (669)
1

>  <Num_RotatableBonds> (669)
0

$$$$
Arecoline hydrobromide.cdx
csChFnd80/03021816032D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (670)
1202

>  <Formula> (670)
C8H14BrNO2

>  <MolWeight> (670)
236.10626

>  <Item Name> (670)
Arecoline HBr

>  <Catalog Number> (670)
S2614

>  <Synonyms> (670)
N/A

>  <Target> (670)
AChR

>  <Form> (670)
HBr

>  <URL> (670)
http://www.selleckchem.com/products/arecoline.html

>  <CAS Number> (670)
300-08-3

>  <ALogP> (670)
1.234

>  <HBA_Count> (670)
2

>  <HBD_Count> (670)
0

>  <Num_RotatableBonds> (670)
2

$$$$
AG 18.cdx
csChFnd80/03021816032D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  9 13  3  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (671)
1203

>  <Formula> (671)
C10H6N2O2

>  <MolWeight> (671)
186.16684

>  <Item Name> (671)
AG 18 (Tyrphostin 23)

>  <Catalog Number> (671)
S8009

>  <Synonyms> (671)
RG-50810

>  <Target> (671)
EGFR

>  <Form> (671)
Free Base

>  <URL> (671)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

>  <CAS Number> (671)
118409-57-7

>  <ALogP> (671)
1.531

>  <HBA_Count> (671)
0

>  <HBD_Count> (671)
2

>  <Num_RotatableBonds> (671)
1

$$$$
OSI-906.cdx
csChFnd80/03021816032D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (672)
1204

>  <Formula> (672)
C26H23N5O

>  <MolWeight> (672)
421.49372

>  <Item Name> (672)
OSI-906 (Linsitinib)

>  <Catalog Number> (672)
S1091

>  <Synonyms> (672)
N/A

>  <Target> (672)
IGF-1R

>  <Form> (672)
Free Base

>  <URL> (672)
http://www.selleckchem.com/products/OSI-906.html

>  <CAS Number> (672)
867160-71-2

>  <ALogP> (672)
3.757

>  <HBA_Count> (672)
3

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1

>  <Num_RotatableBonds> (672)
3

$$$$
aicar.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (673)
1205

>  <Formula> (673)
C9H14N4O5

>  <MolWeight> (673)
258.23126

>  <Item Name> (673)
AICAR (Acadesine)

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S1802

>  <Synonyms> (673)
AICAR, AICA-riboside

>  <Target> (673)
AMPK

>  <Form> (673)
Free Base

>  <URL> (673)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (673)
2627-69-2

>  <ALogP> (673)
-2.913

>  <HBA_Count> (673)
3

>  <HBD_Count> (673)
5

>  <Num_RotatableBonds> (673)
3

$$$$

csChFnd80/03021816032D

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>  <Mol_ID> (674)
1206

>  <Formula> (674)
C24H22F3N5O5

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517.4571896

>  <Item Name> (674)
CEP-32496

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S8015

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N/A

>  <Target> (674)
Raf

>  <Form> (674)
Free Base

>  <URL> (674)
http://www.selleckchem.com/products/cep-32496.html

>  <CAS Number> (674)
1188910-76-0

>  <ALogP> (674)
5.288

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8

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2

>  <Num_RotatableBonds> (674)
8

$$$$
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M  END
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1207

>  <Formula> (675)
C40H53N7O5S2

>  <MolWeight> (675)
776.02272

>  <Item Name> (675)
Cobicistat (GS-9350)

>  <Catalog Number> (675)
S2900

>  <Synonyms> (675)
N/A

>  <Target> (675)
P450 (e.g. CYP17)

>  <Form> (675)
Free Base

>  <URL> (675)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

>  <CAS Number> (675)
1004316-88-4

>  <ALogP> (675)
4.765

>  <HBA_Count> (675)
7

>  <HBD_Count> (675)
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$$$$
GW 5074.cdx
csChFnd80/03021816032D

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M  END
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1208

>  <Formula> (676)
C15H8Br2INO2

>  <MolWeight> (676)
520.94199

>  <Item Name> (676)
GW5074

>  <Catalog Number> (676)
S2872

>  <Synonyms> (676)
N/A

>  <Target> (676)
Raf

>  <Form> (676)
Free Base

>  <URL> (676)
http://www.selleckchem.com/products/gw5074.html

>  <CAS Number> (676)
220904-83-6

>  <ALogP> (676)
4.564

>  <HBA_Count> (676)
1

>  <HBD_Count> (676)
2

>  <Num_RotatableBonds> (676)
1

$$$$
GW 9508.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (677)
1209

>  <Formula> (677)
C22H21NO3

>  <MolWeight> (677)
347.40704

>  <Item Name> (677)
GW9508

>  <Catalog Number> (677)
S8014

>  <Synonyms> (677)
N/A

>  <Target> (677)
GPR

>  <Form> (677)
Free Base

>  <URL> (677)
http://www.selleckchem.com/products/gw9508.html

>  <CAS Number> (677)
885101-89-3

>  <ALogP> (677)
4.903

>  <HBA_Count> (677)
2

>  <HBD_Count> (677)
1

>  <Num_RotatableBonds> (677)
8

$$$$
TAK-438.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (678)
1210

>  <Formula> (678)
C21H20FN3O6S

>  <MolWeight> (678)
461.4634032

>  <Item Name> (678)
Vonoprazan Fumarate (TAK-438)

>  <Catalog Number> (678)
S8016

>  <Synonyms> (678)
N/A

>  <Target> (678)
Potassium Channel

>  <Form> (678)
Fumarate

>  <URL> (678)
http://www.selleckchem.com/products/tak-438.html

>  <CAS Number> (678)
1260141-27-2

>  <ALogP> (678)
0.017

>  <HBA_Count> (678)
5

>  <HBD_Count> (678)
1

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7

$$$$
Pergolide mesylate salt.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (679)
1211

>  <Formula> (679)
C20H30N2O3S2

>  <MolWeight> (679)
410.5938

>  <Item Name> (679)
Pergolide mesylate

>  <Catalog Number> (679)
S4000

>  <Synonyms> (679)
N/A

>  <Target> (679)
Dopamine Receptor

>  <Form> (679)
Mesylate

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

>  <CAS Number> (679)
66104-23-2

>  <ALogP> (679)
3.696

>  <HBA_Count> (679)
0

>  <HBD_Count> (679)
1

>  <Num_RotatableBonds> (679)
4

$$$$
AP26113.cdx
csChFnd80/03021816032D

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ALK

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5-HT Receptor

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960203-27-4

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PPAR

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Tyrphostin AG 1296 (AG 1296)

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S8024

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N/A

>  <Target> (684)
PDGFR

>  <Form> (684)
Free Base

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>  <CAS Number> (684)
146535-11-7

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3.208

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0

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3

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/03021816032D

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1218

>  <Formula> (685)
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TCS 359

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S8023

>  <Synonyms> (685)
N/A

>  <Target> (685)
FLT3

>  <Form> (685)
Free Base

>  <URL> (685)
http://www.selleckchem.com/products/tcs-359.html

>  <CAS Number> (685)
301305-73-7

>  <ALogP> (685)
2.753

>  <HBA_Count> (685)
4

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2

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5

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/03021816032D

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>  <Formula> (686)
C32H30FN3O10

>  <MolWeight> (686)
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>  <Item Name> (686)
Cabozantinib malate

>  <Catalog Number> (686)
S4001

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N/A

>  <Target> (686)
VEGFR

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Malate

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

>  <CAS Number> (686)
1140909-48-3

>  <ALogP> (686)
3.331

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3

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11

$$$$
PF-04708671.cdx
csChFnd80/03021816032D

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>  <MolWeight> (687)
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>  <Item Name> (687)
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PF-04708671

>  <Target> (687)
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Free Base

>  <URL> (687)
http://www.selleckchem.com/products/pf-4708671.html

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3.886

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1

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5

$$$$
PF-04981517.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (692)
1226

>  <Formula> (692)
C20H21N3O7S

>  <MolWeight> (692)
447.46164

>  <Item Name> (692)
Ampiroxicam

>  <Catalog Number> (692)
S4011

>  <Synonyms> (692)
N/A

>  <Target> (692)
COX

>  <Form> (692)
Free Base

>  <URL> (692)
http://www.selleckchem.com/products/ampiroxicam.html

>  <CAS Number> (692)
99464-64-9

>  <ALogP> (692)
1.718

>  <HBA_Count> (692)
8

>  <HBD_Count> (692)
1

>  <Num_RotatableBonds> (692)
8

$$$$
Mirabegron.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (693)
1228

>  <Formula> (693)
C21H24N4O2S

>  <MolWeight> (693)
396.50586

>  <Item Name> (693)
Mirabegron (YM178)

>  <Catalog Number> (693)
S4009

>  <Synonyms> (693)
N/A

>  <Target> (693)
Adrenergic Receptor

>  <Form> (693)
Free Base

>  <URL> (693)
http://www.selleckchem.com/products/mirabegron-ym178.html

>  <CAS Number> (693)
223673-61-8

>  <ALogP> (693)
2.26

>  <HBA_Count> (693)
2

>  <HBD_Count> (693)
4

>  <Num_RotatableBonds> (693)
9

$$$$
NSC23766.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (694)
1229

>  <Formula> (694)
C24H38Cl3N7

>  <MolWeight> (694)
530.96442

>  <Item Name> (694)
NSC 23766

>  <Catalog Number> (694)
S8031

>  <Synonyms> (694)
N/A

>  <Target> (694)
Rac

>  <Form> (694)
HCl

>  <URL> (694)
http://www.selleckchem.com/products/nsc-23766.html

>  <CAS Number> (694)
1177865-17-6

>  <ALogP> (694)
5.477

>  <HBA_Count> (694)
3

>  <HBD_Count> (694)
3

>  <Num_RotatableBonds> (694)
10

$$$$
Hyoscyamine (L).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (695)
1231

>  <Formula> (695)
C17H23NO3

>  <MolWeight> (695)
289.36942

>  <Item Name> (695)
Hyoscyamine (Daturine)

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S4014

>  <Synonyms> (695)
N/A

>  <Target> (695)
AChR

>  <Form> (695)
Free Base

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

>  <CAS Number> (695)
101-31-5

>  <ALogP> (695)
1.721

>  <HBA_Count> (695)
2

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1

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5

$$$$
IPI-145.cdx
csChFnd80/03021816032D

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PI3K

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Free Base

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$$$$
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csChFnd80/03021816032D

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1233

>  <Formula> (697)
C17H13NO3

>  <MolWeight> (697)
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UPF 1069

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S8038

>  <Synonyms> (697)
N/A

>  <Target> (697)
PARP

>  <Form> (697)
Free Base

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http://www.selleckchem.com/products/upf-1069.html

>  <CAS Number> (697)
1048371-03-4

>  <ALogP> (697)
1.966

>  <HBA_Count> (697)
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>  <HBD_Count> (697)
1

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4

$$$$
Necrostatin-1.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (698)
1234

>  <Formula> (698)
C13H13N3OS

>  <MolWeight> (698)
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>  <Item Name> (698)
Necrostatin-1

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S8037

>  <Synonyms> (698)
N/A

>  <Target> (698)
TNF-alpha

>  <Form> (698)
Free Base

>  <URL> (698)
http://www.selleckchem.com/products/necrostatin-1.html

>  <CAS Number> (698)
4311-88-0

>  <ALogP> (698)
2.472

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1

>  <HBD_Count> (698)
2

>  <Num_RotatableBonds> (698)
2

$$$$
Avanafil.cdx
csChFnd80/03021816032D

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>  <Formula> (699)
C23H26ClN7O3

>  <MolWeight> (699)
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>  <Item Name> (699)
Avanafil

>  <Catalog Number> (699)
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>  <Synonyms> (699)
N/A

>  <Target> (699)
PDE

>  <Form> (699)
Free Base

>  <URL> (699)
http://www.selleckchem.com/products/avanafil.html

>  <CAS Number> (699)
330784-47-9

>  <ALogP> (699)
2.165

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6

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3

>  <Num_RotatableBonds> (699)
9

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (700)
1236

>  <Formula> (700)
C5H9NO4

>  <MolWeight> (700)
147.12926

>  <Item Name> (700)
NMDA (N-Methyl-D-aspartic acid)

>  <Catalog Number> (700)
S7072

>  <Synonyms> (700)
N/A

>  <Target> (700)
GluR

>  <Form> (700)
Free Base

>  <URL> (700)
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>  <CAS Number> (700)
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-3.574

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1

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4

$$$$
procaine hydrochloride.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (701)
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>  <Formula> (701)
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>  <Item Name> (701)
Procaine (Novocaine) HCl

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N/A

>  <Target> (701)
Sodium Channel

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HCl

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51-05-8

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7

$$$$
Tolcapone.cdx
csChFnd80/03021816032D

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1240

>  <Formula> (702)
C14H11NO5

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273.24084

>  <Item Name> (702)
Tolcapone

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S4021

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N/A

>  <Target> (702)
Transferase

>  <Form> (702)
Free Base

>  <URL> (702)
http://www.selleckchem.com/products/tolcapone.html

>  <CAS Number> (702)
134308-13-7

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3.13

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1

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2

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3

$$$$
JNK-IN-8.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (703)
1241

>  <Formula> (703)
C29H29N7O2

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JNK-IN-8

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S4901

>  <Synonyms> (703)
N/A

>  <Target> (703)
Free Base

>  <Form> (703)
Free Base

>  <URL> (703)
http://www.selleckchem.com/products/jnk-in-8.html

>  <CAS Number> (703)
1410880-22-6

>  <ALogP> (703)
3.997

>  <HBA_Count> (703)
5

>  <HBD_Count> (703)
3

>  <Num_RotatableBonds> (703)
9

$$$$
methazolamide.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (704)
1242

>  <Formula> (704)
C5H8N4O3S2

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236.27202

>  <Item Name> (704)
Methazolamide

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S4039

>  <Synonyms> (704)
N/A

>  <Target> (704)
Carbonic Anhydrase

>  <Form> (704)
Free Base

>  <URL> (704)
http://www.selleckchem.com/products/methazolamide.html

>  <CAS Number> (704)
554-57-4

>  <ALogP> (704)
0.03

>  <HBA_Count> (704)
5

>  <HBD_Count> (704)
1

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1

$$$$
QNZ.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (705)
1243

>  <Formula> (705)
C22H20N4O

>  <MolWeight> (705)
356.4204

>  <Item Name> (705)
QNZ (EVP4593)

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S4902

>  <Synonyms> (705)
N/A

>  <Target> (705)
NF-¦ÊB

>  <Form> (705)
Free Base

>  <URL> (705)
http://www.selleckchem.com/products/qnz-evp4593.html

>  <CAS Number> (705)
545380-34-5

>  <ALogP> (705)
4.454

>  <HBA_Count> (705)
3

>  <HBD_Count> (705)
2

>  <Num_RotatableBonds> (705)
6

$$$$
SC-514.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (706)
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>  <Formula> (706)
C9H8N2OS2

>  <MolWeight> (706)
224.30262

>  <Item Name> (706)
SC-514

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S4907

>  <Synonyms> (706)
N/A

>  <Target> (706)
I¦ÊB/IKK

>  <Form> (706)
Free Base

>  <URL> (706)
http://www.selleckchem.com/products/sc-514.html

>  <CAS Number> (706)
354812-17-2

>  <ALogP> (706)
1.51

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1

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2

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2

$$$$
SN-38.cdx
csChFnd80/03021816032D

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   11.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (707)
1245

>  <Formula> (707)
C22H20N2O5

>  <MolWeight> (707)
392.4046

>  <Item Name> (707)
SN-38

>  <Catalog Number> (707)
S4908

>  <Synonyms> (707)
N/A

>  <Target> (707)
Topoisomerase

>  <Form> (707)
Free Base

>  <URL> (707)
http://www.selleckchem.com/products/sn-38.html

>  <CAS Number> (707)
86639-52-3

>  <ALogP> (707)
2.446

>  <HBA_Count> (707)
4

>  <HBD_Count> (707)
1

>  <Num_RotatableBonds> (707)
2

$$$$
Nabumetone.cdx
csChFnd80/03021816032D

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    0.7000    1.2124    0.0000 O   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
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (708)
1247

>  <Formula> (708)
C15H16O2

>  <MolWeight> (708)
228.28634

>  <Item Name> (708)
Nabumetone

>  <Catalog Number> (708)
S4051

>  <Synonyms> (708)
Arthaxan, Relafen

>  <Target> (708)
COX

>  <Form> (708)
Free Base

>  <URL> (708)
http://www.selleckchem.com/products/nabumetone.html

>  <CAS Number> (708)
42924-53-8

>  <ALogP> (708)
2.943

>  <HBA_Count> (708)
2

>  <HBD_Count> (708)
0

>  <Num_RotatableBonds> (708)
4

$$$$
ABT-199.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (709)
1249

>  <Formula> (709)
C45H50ClN7O7S

>  <MolWeight> (709)
868.4392

>  <Item Name> (709)
Venetoclax (ABT-199, GDC-0199)

>  <Catalog Number> (709)
S8048

>  <Synonyms> (709)
N/A

>  <Target> (709)
Bcl-2

>  <Form> (709)
Free Base

>  <URL> (709)
http://www.selleckchem.com/products/abt-199.html

>  <CAS Number> (709)
1257044-40-8

>  <ALogP> (709)
7.94

>  <HBA_Count> (709)
6

>  <HBD_Count> (709)
3

>  <Num_RotatableBonds> (709)
13

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (710)
1251

>  <Formula> (710)
C26H21N3O3

>  <MolWeight> (710)
423.46324

>  <Item Name> (710)
IWR-1-endo

>  <Catalog Number> (710)
S7086

>  <Synonyms> (710)
IWR-1

>  <Target> (710)
Wnt/beta-catenin

>  <Form> (710)
Free Base

>  <URL> (710)
http://www.selleckchem.com/products/iwr-1-endo.html

>  <CAS Number> (710)
1127442-82-3

>  <ALogP> (710)
3.075

>  <HBA_Count> (710)
4

>  <HBD_Count> (710)
1

>  <Num_RotatableBonds> (710)
3

$$$$
EPZ-5676.cdx
csChFnd80/03021816032D

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M  CFW  24 BOND_GSTEREO 5
M  CFW  29 BOND_GSTEREO 5
M  END
>  <Mol_ID> (711)
1252

>  <Formula> (711)
C30H42N8O3

>  <MolWeight> (711)
562.70628

>  <Item Name> (711)
EPZ-5676

>  <Catalog Number> (711)
S7062

>  <Synonyms> (711)
N/A

>  <Target> (711)
Methyltransferase

>  <Form> (711)
Free Base

>  <URL> (711)
http://www.selleckchem.com/products/epz-5676.html

>  <CAS Number> (711)
1380288-87-8

>  <ALogP> (711)
3.567

>  <HBA_Count> (711)
5

>  <HBD_Count> (711)
4

>  <Num_RotatableBonds> (711)
9

$$$$
Apremilast (CC-10004).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (712)
1253

>  <Formula> (712)
C22H24N2O7S

>  <MolWeight> (712)
460.50016

>  <Item Name> (712)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Catalog Number> (712)
S8034

>  <Synonyms> (712)
N/A

>  <Target> (712)
PDE

>  <Form> (712)
Free Base

>  <URL> (712)
http://www.selleckchem.com/products/apremilast-cc-10004.html

>  <CAS Number> (712)
608141-41-9

>  <ALogP> (712)
1.509

>  <HBA_Count> (712)
7

>  <HBD_Count> (712)
1

>  <Num_RotatableBonds> (712)
8

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (713)
1254

>  <Formula> (713)
C25H32N4O7S

>  <MolWeight> (713)
532.60918

>  <Item Name> (713)
Oprozomib (ONX 0912)

>  <Catalog Number> (713)
S7049

>  <Synonyms> (713)
N/A

>  <Target> (713)
Proteasome

>  <Form> (713)
Free Base

>  <URL> (713)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

>  <CAS Number> (713)
935888-69-0

>  <ALogP> (713)
-0.202

>  <HBA_Count> (713)
8

>  <HBD_Count> (713)
3

>  <Num_RotatableBonds> (713)
14

$$$$
VX661.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (714)
1255

>  <Formula> (714)
C26H27F3N2O6

>  <MolWeight> (714)
520.4975896

>  <Item Name> (714)
VX-661

>  <Catalog Number> (714)
S7059

>  <Synonyms> (714)
N/A

>  <Target> (714)
CFTR

>  <Form> (714)
Free Base

>  <URL> (714)
http://www.selleckchem.com/products/vx-661.html

>  <CAS Number> (714)
1152311-62-0

>  <ALogP> (714)
5.215

>  <HBA_Count> (714)
3

>  <HBD_Count> (714)
4

>  <Num_RotatableBonds> (714)
8

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (715)
1261

>  <Formula> (715)
C23H27ClO7

>  <MolWeight> (715)
450.90928

>  <Item Name> (715)
Empagliflozin (BI10773)

>  <Catalog Number> (715)
S8022

>  <Synonyms> (715)
N/A

>  <Target> (715)
SGLT

>  <Form> (715)
Free Base

>  <URL> (715)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

>  <CAS Number> (715)
864070-44-0

>  <ALogP> (715)
1.839

>  <HBA_Count> (715)
3

>  <HBD_Count> (715)
4

>  <Num_RotatableBonds> (715)
6

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/03021816032D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8926    0.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
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 11  6  1  0  0  0  0
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 15  8  2  0  0  0  0
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 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (716)
1265

>  <Formula> (716)
C13H17ClN2

>  <MolWeight> (716)
236.74048

>  <Item Name> (716)
Tetrahydrozoline HCl

>  <Catalog Number> (716)
S4043

>  <Synonyms> (716)
N/A

>  <Target> (716)
Adrenergic Receptor

>  <Form> (716)
hydrochloride

>  <URL> (716)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

>  <CAS Number> (716)
522-48-5

>  <ALogP> (716)
2.567

>  <HBA_Count> (716)
1

>  <HBD_Count> (716)
1

>  <Num_RotatableBonds> (716)
1

$$$$
Dibucaine HCL.cdx
csChFnd80/03021816032D

 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
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M  END
>  <Mol_ID> (717)
1267

>  <Formula> (717)
C20H30ClN3O2

>  <MolWeight> (717)
379.9241

>  <Item Name> (717)
Dibucaine (Cinchocaine) HCl

>  <Catalog Number> (717)
S4038

>  <Synonyms> (717)
N/A

>  <Target> (717)
Sodium Channel

>  <Form> (717)
hydrochloride

>  <URL> (717)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (717)
61-12-1

>  <ALogP> (717)
4.294

>  <HBA_Count> (717)
3

>  <HBD_Count> (717)
1

>  <Num_RotatableBonds> (717)
10

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/03021816032D

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    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (718)
1268

>  <Formula> (718)
C21H27NO4S

>  <MolWeight> (718)
389.50838

>  <Item Name> (718)
Diphemanil Methylsulfate

>  <Catalog Number> (718)
S4034

>  <Synonyms> (718)
N/A

>  <Target> (718)
AChR

>  <Form> (718)
Methylsulfate

>  <URL> (718)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (718)
62-97-5

>  <ALogP> (718)
0.038

>  <HBA_Count> (718)
1

>  <HBD_Count> (718)
0

>  <Num_RotatableBonds> (718)
3

$$$$
(+)-JQ1.cdx
csChFnd80/03021816032D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9352    9.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    8.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    7.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    7.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    9.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    7.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    5.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    8.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    8.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    6.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266    9.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375    7.5005    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
  3  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  4  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (719)
1271

>  <Formula> (719)
C23H25ClN4O2S

>  <MolWeight> (719)
456.9882

>  <Item Name> (719)
(+)-JQ1

>  <Catalog Number> (719)
S7110

>  <Synonyms> (719)
N/A

>  <Target> (719)
BET

>  <Form> (719)
Free Base

>  <URL> (719)
http://www.selleckchem.com/products/jq1.html

>  <CAS Number> (719)
1268524-70-4

>  <ALogP> (719)
4.953

>  <HBA_Count> (719)
5

>  <HBD_Count> (719)
0

>  <Num_RotatableBonds> (719)
5

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/03021816032D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    8.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    9.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    8.2850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1718    6.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    9.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    7.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   10.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   11.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    9.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    8.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    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
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 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
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
>  <Mol_ID> (720)
1272

>  <Formula> (720)
C20H31NO6

>  <MolWeight> (720)
381.46324

>  <Item Name> (720)
Desvenlafaxine Succinate

>  <Catalog Number> (720)
S4112

>  <Synonyms> (720)
N/A

>  <Target> (720)
5-HT Receptor

>  <Form> (720)
Succinate

>  <URL> (720)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (720)
386750-22-7

>  <ALogP> (720)
-0.598

>  <HBA_Count> (720)
2

>  <HBD_Count> (720)
1

>  <Num_RotatableBonds> (720)
7

$$$$
Dicloxacillin sodium.cdx
csChFnd80/03021816032D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    7.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    5.1287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5465    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    3.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0578    4.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3555    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    5.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    5.0816    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.2571    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
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  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  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  1  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 18  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  1  0  0  0
 19 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (721)
1273

>  <Formula> (721)
C19H18Cl2N3NaO6S

>  <MolWeight> (721)
510.32349

>  <Item Name> (721)
Dicloxacillin Sodium

>  <Catalog Number> (721)
S4111

>  <Synonyms> (721)
Diclocil

>  <Target> (721)
Antifection

>  <Form> (721)
Sodium Salt

>  <URL> (721)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

>  <CAS Number> (721)
13412-64-1

>  <ALogP> (721)
2.848

>  <HBA_Count> (721)
6

>  <HBD_Count> (721)
1

>  <Num_RotatableBonds> (721)
5

$$$$
Estradiol benzoate.cdx
csChFnd80/03021816032D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    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
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M  END
>  <Mol_ID> (722)
1274

>  <Formula> (722)
C25H28O3

>  <MolWeight> (722)
376.48802

>  <Item Name> (722)
Estradiol Benzoate

>  <Catalog Number> (722)
S4110

>  <Synonyms> (722)
N/A

>  <Target> (722)
Estrogen/progestogen Receptor

>  <Form> (722)
Free Base

>  <URL> (722)
http://www.selleckchem.com/products/estradiol-benzoate.html

>  <CAS Number> (722)
50-50-0

>  <ALogP> (722)
5.512

>  <HBA_Count> (722)
2

>  <HBD_Count> (722)
1

>  <Num_RotatableBonds> (722)
3

$$$$
GSK J4 HCL.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (723)
1275

>  <Formula> (723)
C24H28ClN5O2

>  <MolWeight> (723)
453.96442

>  <Item Name> (723)
GSK J4 HCl

>  <Catalog Number> (723)
S7070

>  <Synonyms> (723)
N/A

>  <Target> (723)
Histone Demethylase

>  <Form> (723)
Hydrochloride

>  <URL> (723)
http://www.selleckchem.com/products/gsk-j4-hcl.html

>  <CAS Number> (723)
1373423-53-0(free base)

>  <ALogP> (723)
4.663

>  <HBA_Count> (723)
5

>  <HBD_Count> (723)
1

>  <Num_RotatableBonds> (723)
8

$$$$
STATTIC.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (724)
1276

>  <Formula> (724)
C8H5NO4S

>  <MolWeight> (724)
211.1946

>  <Item Name> (724)
Stattic

>  <Catalog Number> (724)
S7024

>  <Synonyms> (724)
N/A

>  <Target> (724)
STAT

>  <Form> (724)
Free Base

>  <URL> (724)
http://www.selleckchem.com/products/stattic.html

>  <CAS Number> (724)
19983-44-9

>  <ALogP> (724)
0.939

>  <HBA_Count> (724)
2

>  <HBD_Count> (724)
0

>  <Num_RotatableBonds> (724)
1

$$$$
Tariquidar.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (725)
1277

>  <Formula> (725)
C38H38N4O6

>  <MolWeight> (725)
646.73152

>  <Item Name> (725)
Tariquidar

>  <Catalog Number> (725)
S8028

>  <Synonyms> (725)
N/A

>  <Target> (725)
P-gp

>  <Form> (725)
Free Base

>  <URL> (725)
http://www.selleckchem.com/products/tariquidar.html

>  <CAS Number> (725)
206873-63-4

>  <ALogP> (725)
5.573

>  <HBA_Count> (725)
7

>  <HBD_Count> (725)
2

>  <Num_RotatableBonds> (725)
11

$$$$
WY 14643.cdx
csChFnd80/03021816032D

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  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (726)
1278

>  <Formula> (726)
C14H14ClN3O2S

>  <MolWeight> (726)
323.79786

>  <Item Name> (726)
WY 14643 (Pirinixic Acid)

>  <Catalog Number> (726)
S8029

>  <Synonyms> (726)
N/A

>  <Target> (726)
PPAR

>  <Form> (726)
Free Base

>  <URL> (726)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

>  <CAS Number> (726)
50892-23-4

>  <ALogP> (726)
4.53

>  <HBA_Count> (726)
3

>  <HBD_Count> (726)
1

>  <Num_RotatableBonds> (726)
5

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/03021816032D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   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
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    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
  8  9  1  0  0  0  0
  7 10  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 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 16  1  0  0  0  0
 13 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 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (727)
1279

>  <Formula> (727)
C20H21N3O2

>  <MolWeight> (727)
335.39964

>  <Item Name> (727)
Tubastatin A

>  <Catalog Number> (727)
S8049

>  <Synonyms> (727)
N/A

>  <Target> (727)
HDAC

>  <Form> (727)
Free Base

>  <URL> (727)
http://www.selleckchem.com/products/tubastatin-a.html

>  <CAS Number> (727)
1252003-15-8

>  <ALogP> (727)
3.081

>  <HBA_Count> (727)
1

>  <HBD_Count> (727)
1

>  <Num_RotatableBonds> (727)
3

$$$$
Aminosalicylate sodium.cdx
csChFnd80/03021816032D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    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
  2  4  2  0  0  0  0
  3  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  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (728)
1280

>  <Formula> (728)
C7H6NNaO3

>  <MolWeight> (728)
175.11721

>  <Item Name> (728)
Sodium 4-Aminosalicylate

>  <Catalog Number> (728)
S4073

>  <Synonyms> (728)
PAS Sodium

>  <Target> (728)
NF-¦ÊB

>  <Form> (728)
Sodium Salt

>  <URL> (728)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

>  <CAS Number> (728)
133-10-8

>  <ALogP> (728)
-1.003

>  <HBA_Count> (728)
0

>  <HBD_Count> (728)
2

>  <Num_RotatableBonds> (728)
1

$$$$

csChFnd80/03021816032D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (729)
1281

>  <Formula> (729)
C16H14N2O3S

>  <MolWeight> (729)
314.35896

>  <Item Name> (729)
Valdecoxib

>  <Catalog Number> (729)
S4049

>  <Synonyms> (729)
SC-65872, YM-974

>  <Target> (729)
COX

>  <Form> (729)
Free Base

>  <URL> (729)
http://www.selleckchem.com/products/valdecoxib.html

>  <CAS Number> (729)
181695-72-7

>  <ALogP> (729)
2.6

>  <HBA_Count> (729)
4

>  <HBD_Count> (729)
1

>  <Num_RotatableBonds> (729)
3

$$$$
Decamethonium bromide.cdx
csChFnd80/03021816032D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  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
  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (730)
1284

>  <Formula> (730)
C16H38Br2N2

>  <MolWeight> (730)
418.29432

>  <Item Name> (730)
Decamethonium Bromide

>  <Catalog Number> (730)
S4072

>  <Synonyms> (730)
Syncurine

>  <Target> (730)
AChR

>  <Form> (730)
Bromide

>  <URL> (730)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (730)
541-22-0

>  <ALogP> (730)
-3.707

>  <HBA_Count> (730)
0

>  <HBD_Count> (730)
0

>  <Num_RotatableBonds> (730)
11

$$$$
Estradiol cypionate.cdx
csChFnd80/03021816032D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   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
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    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  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  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (731)
1285

>  <Formula> (731)
C26H36O3

>  <MolWeight> (731)
396.56224

>  <Item Name> (731)
Estradiol Cypionate

>  <Catalog Number> (731)
S4046

>  <Synonyms> (731)
N/A

>  <Target> (731)
Estrogen/progestogen Receptor

>  <Form> (731)
Free Base

>  <URL> (731)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (731)
313-06-4

>  <ALogP> (731)
6.589

>  <HBA_Count> (731)
2

>  <HBD_Count> (731)
1

>  <Num_RotatableBonds> (731)
5

$$$$
Mefenamic acid.cdx
csChFnd80/03021816032D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    0.0000    0.7000    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
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    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
  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
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (732)
1288

>  <Formula> (732)
C15H15NO2

>  <MolWeight> (732)
241.2851

>  <Item Name> (732)
Mefenamic Acid

>  <Catalog Number> (732)
S4078

>  <Synonyms> (732)
N/A

>  <Target> (732)
COX

>  <Form> (732)
Free Base

>  <URL> (732)
http://www.selleckchem.com/products/mefenamic-acid.html

>  <CAS Number> (732)
61-68-7

>  <ALogP> (732)
3.982

>  <HBA_Count> (732)
1

>  <HBD_Count> (732)
1

>  <Num_RotatableBonds> (732)
3

$$$$
Propranolol HCl.cdx
csChFnd80/03021816032D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   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
    6.0538    4.1951    0.0000 C   0  0  3  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
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (733)
1290

>  <Formula> (733)
C16H22ClNO2

>  <MolWeight> (733)
295.80438

>  <Item Name> (733)
Propranolol HCl

>  <Catalog Number> (733)
S4076

>  <Synonyms> (733)
N/A

>  <Target> (733)
Adrenergic Receptor

>  <Form> (733)
Hydrochloride

>  <URL> (733)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (733)
318-98-9

>  <ALogP> (733)
2.922

>  <HBA_Count> (733)
1

>  <HBD_Count> (733)
2

>  <Num_RotatableBonds> (733)
6

$$$$
Escitalopram oxalate.cdx
csChFnd80/03021816032D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500    5.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   13.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  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  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
 14 17  1  0  0  0  0
 10 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
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (734)
1293

>  <Formula> (734)
C22H23FN2O5

>  <MolWeight> (734)
414.4268232

>  <Item Name> (734)
Escitalopram Oxalate

>  <Catalog Number> (734)
S4064

>  <Synonyms> (734)
S-(+)-Citalopram Oxalate

>  <Target> (734)
5-HT Receptor

>  <Form> (734)
Oxalate

>  <URL> (734)
http://www.selleckchem.com/products/escitalopram-oxalate.html

>  <CAS Number> (734)
219861-08-2

>  <ALogP> (734)
0.257

>  <HBA_Count> (734)
3

>  <HBD_Count> (734)
0

>  <Num_RotatableBonds> (734)
6

$$$$
Guanabenz acetate.cdx
csChFnd80/03021816032D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (735)
1294

>  <Formula> (735)
C10H12Cl2N4O2

>  <MolWeight> (735)
291.13388

>  <Item Name> (735)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (735)
S4065

>  <Synonyms> (735)
N/A

>  <Target> (735)
Adrenergic Receptor

>  <Form> (735)
Acetate

>  <URL> (735)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (735)
23256-50-0

>  <ALogP> (735)
1.987

>  <HBA_Count> (735)
2

>  <HBD_Count> (735)
2

>  <Num_RotatableBonds> (735)
3

$$$$
GW2580.cdx
csChFnd80/03021816032D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 N   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 N   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
    2.4207    6.2927    0.0000 N   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
    4.8413    4.8951    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
    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
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    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   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
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    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
  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 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
M  END
>  <Mol_ID> (736)
1295

>  <Formula> (736)
C20H22N4O3

>  <MolWeight> (736)
366.41368

>  <Item Name> (736)
GW2580

>  <Catalog Number> (736)
S8042

>  <Synonyms> (736)
N/A

>  <Target> (736)
CSF-1R

>  <Form> (736)
Free Base

>  <URL> (736)
http://www.selleckchem.com/products/gw2580.html

>  <CAS Number> (736)
870483-87-7

>  <ALogP> (736)
3.127

>  <HBA_Count> (736)
5

>  <HBD_Count> (736)
2

>  <Num_RotatableBonds> (736)
7

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/03021816032D

 19 21  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
    2.4207    0.0000    0.0000 N   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
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   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  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   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
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    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
  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 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> (737)
1298

>  <Formula> (737)
C12H11N7

>  <MolWeight> (737)
253.26264

>  <Item Name> (737)
Triamterene

>  <Catalog Number> (737)
S4080

>  <Synonyms> (737)
N/A

>  <Target> (737)
Sodium Channel

>  <Form> (737)
Free Base

>  <URL> (737)
http://www.selleckchem.com/products/triamterene.html

>  <CAS Number> (737)
396-01-0

>  <ALogP> (737)
1.017

>  <HBA_Count> (737)
4

>  <HBD_Count> (737)
3

>  <Num_RotatableBonds> (737)
1

$$$$
Aclidinium bromide.cdx
csChFnd80/03021816032D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (738)
1304

>  <Formula> (738)
C26H30BrNO4S2

>  <MolWeight> (738)
564.5547

>  <Item Name> (738)
Aclidinium Bromide

>  <Catalog Number> (738)
S4031

>  <Synonyms> (738)
N/A

>  <Target> (738)
AChR

>  <Form> (738)
quaternary-N bromide salt

>  <URL> (738)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (738)
320345-99-1

>  <ALogP> (738)
0.979

>  <HBA_Count> (738)
3

>  <HBD_Count> (738)
0

>  <Num_RotatableBonds> (738)
10

$$$$
Butein.cdx
csChFnd80/03021816032D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (739)
1305

>  <Formula> (739)
C15H12O5

>  <MolWeight> (739)
272.25278

>  <Item Name> (739)
Butein

>  <Catalog Number> (739)
S8036

>  <Synonyms> (739)
N/A

>  <Target> (739)
EGFR

>  <Form> (739)
Free Base

>  <URL> (739)
https://www.selleckchem.com/products/butein.html

>  <CAS Number> (739)
487-52-5

>  <ALogP> (739)
2.734

>  <HBA_Count> (739)
1

>  <HBD_Count> (739)
4

>  <Num_RotatableBonds> (739)
3

$$$$
Levodropropizine.cdx
csChFnd80/03021816032D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 12  7  1  0  0  0  0
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 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (740)
1307

>  <Formula> (740)
C13H20N2O2

>  <MolWeight> (740)
236.3101

>  <Item Name> (740)
Levodropropizine

>  <Catalog Number> (740)
S4131

>  <Synonyms> (740)
N/A

>  <Target> (740)
Histamine Receptor

>  <Form> (740)
Free Base

>  <URL> (740)
https://www.selleckchem.com/products/levodropropizine.html

>  <CAS Number> (740)
99291-25-5

>  <ALogP> (740)
0.899

>  <HBA_Count> (740)
0

>  <HBD_Count> (740)
2

>  <Num_RotatableBonds> (740)
4

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/03021816032D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (741)
1308

>  <Formula> (741)
C18H28FN3O8S

>  <MolWeight> (741)
465.4936232

>  <Item Name> (741)
Pefloxacin Mesylate Dihydrate

>  <Catalog Number> (741)
S4119

>  <Synonyms> (741)
N/A

>  <Target> (741)
Topoisomerase

>  <Form> (741)
Mesylate Dihydrate

>  <URL> (741)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

>  <CAS Number> (741)
149676-40-4

>  <ALogP> (741)
-2.033

>  <HBA_Count> (741)
2

>  <HBD_Count> (741)
0

>  <Num_RotatableBonds> (741)
3

$$$$
sodium phenylbutyrate.cdx
csChFnd80/03021816032D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
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M  END
>  <Mol_ID> (742)
1309

>  <Formula> (742)
C10H11NaO2

>  <MolWeight> (742)
186.18291

>  <Item Name> (742)
Sodium Phenylbutyrate

>  <Catalog Number> (742)
S4125

>  <Synonyms> (742)
N/A

>  <Target> (742)
HDAC

>  <Form> (742)
Sodium Salt

>  <URL> (742)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (742)
1716-12-7

>  <ALogP> (742)
2.497

>  <HBA_Count> (742)
2

>  <HBD_Count> (742)
0

>  <Num_RotatableBonds> (742)
5

$$$$
Zebularine.cdx
csChFnd80/03021816032D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 11 16  2  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (743)
1317

>  <Formula> (743)
C9H12N2O5

>  <MolWeight> (743)
228.20198

>  <Item Name> (743)
Zebularine

>  <Catalog Number> (743)
S7113

>  <Synonyms> (743)
N/A

>  <Target> (743)
DNA Methyltransferase

>  <Form> (743)
Free Base

>  <URL> (743)
https://www.selleckchem.com/products/zebularine.html

>  <CAS Number> (743)
3690-10-6

>  <ALogP> (743)
-1.747

>  <HBA_Count> (743)
3

>  <HBD_Count> (743)
3

>  <Num_RotatableBonds> (743)
2

$$$$
(-)-Blebbistatin.cdx
csChFnd80/03021816032D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0731    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (744)
1319

>  <Formula> (744)
C18H16N2O2

>  <MolWeight> (744)
292.33184

>  <Item Name> (744)
(-)-Blebbistatin

>  <Catalog Number> (744)
S7099

>  <Synonyms> (744)
N/A

>  <Target> (744)
ATPase

>  <Form> (744)
Free Base

>  <URL> (744)
https://www.selleckchem.com/products/blebbistatin.html

>  <CAS Number> (744)
856925-71-8

>  <ALogP> (744)
2.426

>  <HBA_Count> (744)
2

>  <HBD_Count> (744)
0

>  <Num_RotatableBonds> (744)
1

$$$$
GDC-0349.cdx
csChFnd80/03021816032D

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   11.4141   11.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (745)
1320

>  <Formula> (745)
C24H32N6O3

>  <MolWeight> (745)
452.54928

>  <Item Name> (745)
GDC-0349

>  <Catalog Number> (745)
S8040

>  <Synonyms> (745)
RG7603

>  <Target> (745)
mTOR

>  <Form> (745)
Free Base

>  <URL> (745)
https://www.selleckchem.com/products/gdc-0349.html

>  <CAS Number> (745)
1207360-89-1

>  <ALogP> (745)
1.982

>  <HBA_Count> (745)
5

>  <HBD_Count> (745)
2

>  <Num_RotatableBonds> (745)
5

$$$$
AZD 2461.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (746)
1321

>  <Formula> (746)
C22H22FN3O3

>  <MolWeight> (746)
395.4267832

>  <Item Name> (746)
AZD2461

>  <Catalog Number> (746)
S7029

>  <Synonyms> (746)
N/A

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PARP

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IAP

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KY02111.cdx
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Wnt/beta-catenin

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EGFR

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Syk

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c-Myc

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403811-55-2

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Histone Methyltransferase

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Free Base

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https://www.selleckchem.com/products/epz004777.html

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1338466-77-5

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N/A

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HSP (e.g. HSP90)

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Free Base

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https://www.selleckchem.com/products/xl888.html

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1149705-71-4

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3.772

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4

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3

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CDK

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HCl

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920113-03-7

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Src

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172889-26-8

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ALK

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$$$$
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GZD824 Dimesylate

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Bcr-Abl

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LDN-57444.cdx
csChFnd80/03021816032D

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http://www.selleckchem.com/products/pr-619.html

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2645-32-1

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Wnt/beta-catenin

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Free Base

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1243243-89-1

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csChFnd80/03021816032D

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HDAC

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http://www.selleckchem.com/products/resminostat-ras2410.html

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864814-88-0

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Antifection

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Free Base

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

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73231-34-2

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NLG-919.cdx
csChFnd80/03021816032D

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p97

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177355-84-9

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Cysteine Protease

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Free Base

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66701-25-5

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MMP

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4

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csChFnd80/03021816032D

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C19H18N4O2

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AZD1080

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S7145

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N/A

>  <Target> (788)
GSK-3

>  <Form> (788)
Free Base

>  <URL> (788)
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1469

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Lomeguatrib

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PaTrin-2

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DNA Methyltransferase

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192441-08-0

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2

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3

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csChFnd80/03021816032D

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p53

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71555-25-4

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csChFnd80/03021816032D

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N/A

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COX

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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
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (792)
1474

>  <Formula> (792)
C9H12ClNR

>  <MolWeight> (792)
169.65128

>  <Item Name> (792)
Tranylcypromine (2-PCPA) HCl

>  <Catalog Number> (792)
S4246

>  <Synonyms> (792)
N/A

>  <Target> (792)
MAO

>  <Form> (792)
Hydrochloride

>  <URL> (792)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

>  <CAS Number> (792)
4548-34-9

>  <ALogP> (792)
2.309

>  <HBA_Count> (792)
0

>  <HBD_Count> (792)
1

>  <Num_RotatableBonds> (792)
1

$$$$
AZD3514.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (793)
1479

>  <Formula> (793)
C25H32F3N7O2

>  <MolWeight> (793)
519.5624896

>  <Item Name> (793)
AZD3514

>  <Catalog Number> (793)
S7040

>  <Synonyms> (793)
N/A

>  <Target> (793)
Androgen Receptor

>  <Form> (793)
Free Base

>  <URL> (793)
http://www.selleckchem.com/products/azd3514.html

>  <CAS Number> (793)
1240299-33-5

>  <ALogP> (793)
2.235

>  <HBA_Count> (793)
5

>  <HBD_Count> (793)
0

>  <Num_RotatableBonds> (793)
7

$$$$
SKI II (SphK-I2).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (794)
1481

>  <Formula> (794)
C15H11ClN2OS

>  <MolWeight> (794)
302.77864

>  <Item Name> (794)
SKI II

>  <Catalog Number> (794)
S7176

>  <Synonyms> (794)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (794)
S1P Receptor

>  <Form> (794)
Free Base

>  <URL> (794)
http://www.selleckchem.com/products/ski-ii.html

>  <CAS Number> (794)
312636-16-1

>  <ALogP> (794)
4.746

>  <HBA_Count> (794)
1

>  <HBD_Count> (794)
2

>  <Num_RotatableBonds> (794)
3

$$$$
HA14-1.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (795)
1482

>  <Formula> (795)
C17H17BrN2O5

>  <MolWeight> (795)
409.23128

>  <Item Name> (795)
HA14-1

>  <Catalog Number> (795)
S1071

>  <Synonyms> (795)
HA141

>  <Target> (795)
Bcl-2

>  <Form> (795)
Free Base

>  <URL> (795)
http://www.selleckchem.com/products/HA14-1.html

>  <CAS Number> (795)
65673-63-4

>  <ALogP> (795)
2.511

>  <HBA_Count> (795)
5

>  <HBD_Count> (795)
1

>  <Num_RotatableBonds> (795)
7

$$$$
VX-745.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (796)
1488

>  <Formula> (796)
C19H9Cl2F2N3OS

>  <MolWeight> (796)
436.2620664

>  <Item Name> (796)
VX-745

>  <Catalog Number> (796)
S1458

>  <Synonyms> (796)
N/A

>  <Target> (796)
p38 MAPK

>  <Form> (796)
Free Base

>  <URL> (796)
http://www.selleckchem.com/products/VX-745.html

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209410-46-8

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3

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0

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3

$$$$
untitled.cdx
csChFnd80/03021816032D

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1489

>  <Formula> (797)
C13H16N6O4

>  <MolWeight> (797)
320.30394

>  <Item Name> (797)
Triciribine

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S1117

>  <Synonyms> (797)
N/A

>  <Target> (797)
Akt

>  <Form> (797)
Free Base

>  <URL> (797)
http://www.selleckchem.com/products/Triciribine.html

>  <CAS Number> (797)
35943-35-2

>  <ALogP> (797)
-1.119

>  <HBA_Count> (797)
4

>  <HBD_Count> (797)
4

>  <Num_RotatableBonds> (797)
2

$$$$
AZD 1480.cdx
csChFnd80/03021816032D

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M  END
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1490

>  <Formula> (798)
C14H14ClFN8

>  <MolWeight> (798)
348.7659632

>  <Item Name> (798)
AZD1480

>  <Catalog Number> (798)
S2162

>  <Synonyms> (798)
N/A

>  <Target> (798)
JAK

>  <Form> (798)
Free Base

>  <URL> (798)
http://www.selleckchem.com/products/AZD1480.html

>  <CAS Number> (798)
935666-88-9, 1260222-79-4 (TFA)

>  <ALogP> (798)
2.645

>  <HBA_Count> (798)
5

>  <HBD_Count> (798)
3

>  <Num_RotatableBonds> (798)
5

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/03021816032D

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1492

>  <Formula> (799)
C17H15BrF2N4O3

>  <MolWeight> (799)
441.2268064

>  <Item Name> (799)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Catalog Number> (799)
S7007

>  <Synonyms> (799)
N/A

>  <Target> (799)
MEK

>  <Form> (799)
Free Base

>  <URL> (799)
http://www.selleckchem.com/products/mek162.html

>  <CAS Number> (799)
606143-89-9

>  <ALogP> (799)
2.775

>  <HBA_Count> (799)
3

>  <HBD_Count> (799)
3

>  <Num_RotatableBonds> (799)
6

$$$$
brefeldin A.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (800)
1493

>  <Formula> (800)
C16H24O4

>  <MolWeight> (800)
280.35936

>  <Item Name> (800)
Brefeldin A

>  <Catalog Number> (800)
S7046

>  <Synonyms> (800)
BFA

>  <Target> (800)
ATPase

>  <Form> (800)
Free Base

>  <URL> (800)
http://www.selleckchem.com/products/brefeldin-a.html

>  <CAS Number> (800)
20350-15-6

>  <ALogP> (800)
2.152

>  <HBA_Count> (800)
2

>  <HBD_Count> (800)
2

>  <Num_RotatableBonds> (800)
0

$$$$
T0901317.cdx
csChFnd80/03021816032D

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Liver X Receptor

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http://www.selleckchem.com/products/t0901317.html

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293754-55-9

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PDK-1

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Free Base

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http://www.selleckchem.com/products/gsk2334470.html

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TIC10.cdx
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C24H26N4O

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TIC10 analogue

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S7127

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TRAIL-inducing Compound 10

>  <Target> (803)
Akt

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Free Base

>  <URL> (803)
http://www.selleckchem.com/products/tic10.html

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41276-02-2

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3.212

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2

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0

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4

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GSK525762 (I-BET-762).cdx
csChFnd80/03021816032D

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1498

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GSK525762, GSK525762A

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Epigenetic Reader Domain

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1260907-17-2

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GSK-3

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667463-62-9

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$$$$
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csChFnd80/03021816032D

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E-616452, SJN 2511

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TGF-beta/Smad

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446859-33-2

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RGFP966.cdx
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HDAC

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1396841-57-8

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2

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2

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Ferrostatin-1 (Fer-1).cdx
csChFnd80/03021816032D

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C15H22N2O2

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N/A

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347174-05-4

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AZD2858.cdx
csChFnd80/03021816032D

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    5.8397    7.2899    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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (810)
1506

>  <Formula> (810)
C15H14O3

>  <MolWeight> (810)
242.26986

>  <Item Name> (810)
Beta-Lapachone

>  <Catalog Number> (810)
S7261

>  <Synonyms> (810)
¦Â-Lapachone, ARQ-501

>  <Target> (810)
Topoisomerase

>  <Form> (810)
Free Base

>  <URL> (810)
http://www.selleckchem.com/products/beta-lapachone.html

>  <CAS Number> (810)
4707-32-8

>  <ALogP> (810)
2.509

>  <HBA_Count> (810)
3

>  <HBD_Count> (810)
0

>  <Num_RotatableBonds> (810)
0

$$$$
ZM39923 HCl.cdx
csChFnd80/03021816032D

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  1  6  1  0  0  0  0
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M  END
>  <Mol_ID> (811)
1507

>  <Formula> (811)
C23H26ClNO

>  <MolWeight> (811)
367.91164

>  <Item Name> (811)
ZM 39923 HCl

>  <Catalog Number> (811)
S8004

>  <Synonyms> (811)
N/A

>  <Target> (811)
JAK

>  <Form> (811)
HCl

>  <URL> (811)
http://www.selleckchem.com/products/zm-39923-hcl.html

>  <CAS Number> (811)
1021868-92-7

>  <ALogP> (811)
5.424

>  <HBA_Count> (811)
1

>  <HBD_Count> (811)
0

>  <Num_RotatableBonds> (811)
7

$$$$
dynasore .cdx
csChFnd80/03021816032D

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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (812)
1508

>  <Formula> (812)
C18H14N2O4

>  <MolWeight> (812)
322.31476

>  <Item Name> (812)
Dynasore

>  <Catalog Number> (812)
S8047

>  <Synonyms> (812)
N/A

>  <Target> (812)
Dynamin

>  <Form> (812)
Free Base

>  <URL> (812)
http://www.selleckchem.com/products/dynasore.html

>  <CAS Number> (812)
304448-55-3

>  <ALogP> (812)
2.865

>  <HBA_Count> (812)
2

>  <HBD_Count> (812)
4

>  <Num_RotatableBonds> (812)
3

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/03021816032D

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  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (813)
1509

>  <Formula> (813)
C12H11N3O

>  <MolWeight> (813)
213.23524

>  <Item Name> (813)
PluriSIn #1 (NSC 14613)

>  <Catalog Number> (813)
S8076

>  <Synonyms> (813)
N/A

>  <Target> (813)
Dehydrogenase

>  <Form> (813)
Free Base

>  <URL> (813)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

>  <CAS Number> (813)
91396-88-2

>  <ALogP> (813)
1.486

>  <HBA_Count> (813)
2

>  <HBD_Count> (813)
2

>  <Num_RotatableBonds> (813)
3

$$$$
SGC 0946.cdx
csChFnd80/03021816032D

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 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (814)
1510

>  <Formula> (814)
C28H40BrN7O4

>  <MolWeight> (814)
618.5657

>  <Item Name> (814)
SGC 0946

>  <Catalog Number> (814)
S7079

>  <Synonyms> (814)
N/A

>  <Target> (814)
Histone Methyltransferase

>  <Form> (814)
Free Base

>  <URL> (814)
http://www.selleckchem.com/products/sgc-0946.html

>  <ALogP> (814)
3.278

>  <HBA_Count> (814)
4

>  <HBD_Count> (814)
5

>  <Num_RotatableBonds> (814)
10

$$$$
Erastin.cdx
csChFnd80/03021816032D

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Ferroptosis

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571203-78-6

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p53

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64984-31-2

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2

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PI3K/Akt/mTORPI3K
PI3K

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Free Base

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>  <CAS Number> (817)
1159824-67-5

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0.815

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5

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2

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4

$$$$
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DNA Methyltransferase

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    2.4249    4.2000    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
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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
    3.4974    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
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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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 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  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
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  3  0  0  0  0
 12 36  2  0  0  0  0
M  END
>  <Mol_ID> (819)
1518

>  <Formula> (819)
C30H22N4O2

>  <MolWeight> (819)
470.52128

>  <Item Name> (819)
ETP-46464

>  <Catalog Number> (819)
S8050

>  <Synonyms> (819)
N/A

>  <Target> (819)
mTOR

>  <Form> (819)
Free Base

>  <URL> (819)
http://www.selleckchem.com/products/etp-46464.html

>  <CAS Number> (819)
1345675-02-6

>  <ALogP> (819)
5.813

>  <HBA_Count> (819)
4

>  <HBD_Count> (819)
0

>  <Num_RotatableBonds> (819)
3

$$$$
Golgicide A.cdx
csChFnd80/03021816032D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.7229    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
  5  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  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  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (820)
1519

>  <Formula> (820)
C17H14F2N2

>  <MolWeight> (820)
284.3032664

>  <Item Name> (820)
Golgicide A

>  <Catalog Number> (820)
S7266

>  <Synonyms> (820)
N/A

>  <Target> (820)
ATPase

>  <Form> (820)
Free Base

>  <URL> (820)
http://www.selleckchem.com/products/golgicide-a.html

>  <CAS Number> (820)
1139889-93-2

>  <ALogP> (820)
3.253

>  <HBA_Count> (820)
1

>  <HBD_Count> (820)
1

>  <Num_RotatableBonds> (820)
1

$$$$
XL388.cdx
csChFnd80/03021816032D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7438    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8480    4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3383    6.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1022    5.6937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1234    3.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0554    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8234    1.8794    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
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 12  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (821)
1520

>  <Formula> (821)
C23H22FN3O4S

>  <MolWeight> (821)
455.5018832

>  <Item Name> (821)
XL388

>  <Catalog Number> (821)
S7035

>  <Synonyms> (821)
N/A

>  <Target> (821)
mTOR

>  <Form> (821)
Free Base

>  <URL> (821)
http://www.selleckchem.com/products/xl388.html

>  <CAS Number> (821)
1251156-08-7

>  <ALogP> (821)
3.007

>  <HBA_Count> (821)
5

>  <HBD_Count> (821)
1

>  <Num_RotatableBonds> (821)
3

$$$$
CO-1686(AVL-301).cdx
csChFnd80/03021816032D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   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
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   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
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    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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 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 35 14  1  0  0  0  0
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 36 37  1  0  0  0  0
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 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (822)
1521

>  <Formula> (822)
C27H28F3N7O3

>  <MolWeight> (822)
555.5515296

>  <Item Name> (822)
Rociletinib (CO-1686, AVL-301)

>  <Catalog Number> (822)
S7284

>  <Synonyms> (822)
CNX-419, AVL-301

>  <Target> (822)
EGFR

>  <Form> (822)
Free Base

>  <URL> (822)
http://www.selleckchem.com/products/co-1686.html

>  <CAS Number> (822)
1374640-70-6

>  <ALogP> (822)
4.334

>  <HBA_Count> (822)
5

>  <HBD_Count> (822)
3

>  <Num_RotatableBonds> (822)
9

$$$$
EHop-016.cdx
csChFnd80/03021816032D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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CRM1

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1333151-73-7

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M  END
>  <Mol_ID> (827)
1575

>  <Formula> (827)
C8H10FN3O3S

>  <MolWeight> (827)
247.2467032

>  <Item Name> (827)
Emtricitabine

>  <Catalog Number> (827)
S1704

>  <Synonyms> (827)
Atripla

>  <Target> (827)
Reverse Transcriptase

>  <Form> (827)
Free Base

>  <URL> (827)
http://www.selleckchem.com/products/Emtricitabine.html

>  <CAS Number> (827)
143491-57-0

>  <ALogP> (827)
-0.68

>  <HBA_Count> (827)
3

>  <HBD_Count> (827)
2

>  <Num_RotatableBonds> (827)
2

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (828)
1583

>  <Formula> (828)
C15H12O7

>  <MolWeight> (828)
304.25158

>  <Item Name> (828)
Taxifolin (Dihydroquercetin)

>  <Catalog Number> (828)
S2366

>  <Synonyms> (828)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (828)
VEGFR

>  <Form> (828)
Free Base

>  <URL> (828)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

>  <CAS Number> (828)
480-18-2

>  <ALogP> (828)
1.479

>  <HBA_Count> (828)
2

>  <HBD_Count> (828)
5

>  <Num_RotatableBonds> (828)
1

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (829)
1589

>  <Formula> (829)
C22H29FN3O9P

>  <MolWeight> (829)
529.4525242

>  <Item Name> (829)
Sofosbuvir(PSI-7977)

>  <Catalog Number> (829)
S2794

>  <Synonyms> (829)
N/A

>  <Target> (829)
DNA/RNA Synthesis

>  <Form> (829)
Free Base

>  <URL> (829)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

>  <CAS Number> (829)
1190307-88-0

>  <ALogP> (829)
0.921

>  <HBA_Count> (829)
7

>  <HBD_Count> (829)
3

>  <Num_RotatableBonds> (829)
11

$$$$
bms-345541.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (830)
1596

>  <Formula> (830)
C14H17N5

>  <MolWeight> (830)
255.31828

>  <Item Name> (830)
bms-345541

>  <Catalog Number> (830)
S8044

>  <Synonyms> (830)
N/A

>  <Target> (830)
I¦ÊB/IKK

>  <Form> (830)
Free Base

>  <URL> (830)
http://www.selleckchem.com/products/bms-345541.html

>  <CAS Number> (830)
445430-58-0

>  <ALogP> (830)
1.472

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2

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2

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3

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/03021816032D

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EPZ-6438 (E7438)

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E7438

>  <Target> (831)
Histone Methyltransferase

>  <Form> (831)
Free Base

>  <URL> (831)
http://www.selleckchem.com/products/epz-6438.html

>  <CAS Number> (831)
1403254-99-8

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3.506

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2

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9

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/03021816032D

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1599

>  <Formula> (832)
C36H53N7O6

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>  <Item Name> (832)
Telaprevir (VX-950)

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S1538

>  <Synonyms> (832)
LY-570310, MP-424

>  <Target> (832)
HCV Protease

>  <Form> (832)
Free Base

>  <URL> (832)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

>  <CAS Number> (832)
402957-28-2

>  <ALogP> (832)
2.685

>  <HBA_Count> (832)
8

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4

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14

$$$$
IOWH 032.cdx
csChFnd80/03021816032D

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>  <Target> (833)
CFTR

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Free Base

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1191252-49-9

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5.233

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$$$$
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csChFnd80/03021816032D

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Epigenetic Reader Domain

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JAK

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945755-56-6

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CFTRinh 172

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CFTR inhibitor 172

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CFTR

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Free Base

>  <URL> (836)
http://www.selleckchem.com/products/cftrinh-172.html

>  <CAS Number> (836)
307510-92-5

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5.195

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$$$$
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SSR128129E (SSR)

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SSR

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FGFR

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5

$$$$
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$$$$
Tasisulam (LY573636).cdx
csChFnd80/03021816032D

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C11H6BrCl2NO3S2

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Tasisulam (LY573636)

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LY573636

>  <Target> (839)
Caspase

>  <Form> (839)
Free Base

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

>  <CAS Number> (839)
519055-62-0

>  <ALogP> (839)
3.872

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3

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UNC1999.cdx
csChFnd80/03021816032D

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>  <Synonyms> (840)
N/A

>  <Target> (840)
Histone Methyltransferase

>  <Form> (840)
Free Base

>  <URL> (840)
http://www.selleckchem.com/products/unc1999.html

>  <CAS Number> (840)
1431612-23-5

>  <ALogP> (840)
4.629

>  <HBA_Count> (840)
4

>  <HBD_Count> (840)
2

>  <Num_RotatableBonds> (840)
9

$$$$
GSK2606414.cdx
csChFnd80/03021816032D

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PERK

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Free Base

>  <URL> (841)
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>  <CAS Number> (841)
1337531-36-8

>  <ALogP> (841)
4.103

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3

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1

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4

$$$$
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csChFnd80/03021816032D

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Histone demethylases

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Rho

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587841-73-4

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1202757-89-8

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338967-87-6

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M  END
>  <Mol_ID> (846)
1615

>  <Formula> (846)
C35H49F2N7O4

>  <MolWeight> (846)
669.8048664

>  <Item Name> (846)
MM-102

>  <Catalog Number> (846)
S7265

>  <Synonyms> (846)
HMTase Inhibitor IX

>  <Target> (846)
Histone Methyltransferase

>  <Form> (846)
Free Base

>  <URL> (846)
http://www.selleckchem.com/products/mm-102.html

>  <CAS Number> (846)
1417329-24-8

>  <ALogP> (846)
4.419

>  <HBA_Count> (846)
4

>  <HBD_Count> (846)
6

>  <Num_RotatableBonds> (846)
17

$$$$
Pacritinib (SB1518).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (847)
1616

>  <Formula> (847)
C28H32N4O3

>  <MolWeight> (847)
472.57868

>  <Item Name> (847)
Pacritinib (SB1518)

>  <Catalog Number> (847)
S8057

>  <Synonyms> (847)
N/A

>  <Target> (847)
JAK

>  <Form> (847)
Free Base

>  <URL> (847)
http://www.selleckchem.com/products/pacritinib-sb1518.html

>  <CAS Number> (847)
937272-79-2

>  <ALogP> (847)
4.547

>  <HBA_Count> (847)
5

>  <HBD_Count> (847)
1

>  <Num_RotatableBonds> (847)
4

$$$$
Rilpivirine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (848)
1617

>  <Formula> (848)
C22H18N6

>  <MolWeight> (848)
366.41852

>  <Item Name> (848)
Rilpivirine

>  <Catalog Number> (848)
S7303

>  <Synonyms> (848)
R278474, TMC278

>  <Target> (848)
Reverse Transcriptase

>  <Form> (848)
Free Base

>  <URL> (848)
http://www.selleckchem.com/products/rilpivirine.html

>  <CAS Number> (848)
500287-72-9

>  <ALogP> (848)
5.409

>  <HBA_Count> (848)
2

>  <HBD_Count> (848)
2

>  <Num_RotatableBonds> (848)
5

$$$$
JSH-23.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (849)
1618

>  <Formula> (849)
C16H20N2

>  <MolWeight> (849)
240.3434

>  <Item Name> (849)
JSH-23

>  <Catalog Number> (849)
S7351

>  <Synonyms> (849)
N/A

>  <Target> (849)
NF-¦ÊB

>  <Form> (849)
Free Base

>  <URL> (849)
http://www.selleckchem.com/products/jsh-23.html

>  <CAS Number> (849)
749886-87-1

>  <ALogP> (849)
3.739

>  <HBA_Count> (849)
0

>  <HBD_Count> (849)
2

>  <Num_RotatableBonds> (849)
5

$$$$
RG2833 (RGFP109).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (850)
1619

>  <Formula> (850)
C20H25N3O2

>  <MolWeight> (850)
339.4314

>  <Item Name> (850)
RG2833 (RGFP109)

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S7292

>  <Synonyms> (850)
N/A

>  <Target> (850)
HDAC

>  <Form> (850)
Free Base

>  <URL> (850)
http://www.selleckchem.com/products/rg2833-rgfp109.html

>  <CAS Number> (850)
1215493-56-3

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2.895

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2

>  <HBD_Count> (850)
3

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8

$$$$
TG003.cdx
csChFnd80/03021816032D

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p97

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Free Base

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1418013-75-8

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5.602

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$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/03021816032D

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>  <Synonyms> (856)
CAPE, Phenylethyl Caffeate

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NF-¦ÊB

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Free Base

>  <URL> (856)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

>  <CAS Number> (856)
104594-70-9

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3.573

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$$$$
LGK-974.cdx
csChFnd80/03021816032D

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N/A

>  <Target> (857)
Wnt/beta-catenin

>  <Form> (857)
Free Base

>  <URL> (857)
http://www.selleckchem.com/products/lgk-974.html

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1243244-14-5

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2.098

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6

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1

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$$$$
AZ20.cdx
csChFnd80/03021816032D

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ATM/ATR

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$$$$
CNX-774.cdx
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M  END
>  <Mol_ID> (859)
1632

>  <Formula> (859)
C26H22FN7O3

>  <MolWeight> (859)
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>  <Item Name> (859)
CNX-774

>  <Catalog Number> (859)
S7257

>  <Synonyms> (859)
N/A

>  <Target> (859)
BTK

>  <Form> (859)
Free Base

>  <URL> (859)
http://www.selleckchem.com/products/cnx-774.html

>  <CAS Number> (859)
1202759-32-7

>  <ALogP> (859)
4.281

>  <HBA_Count> (859)
6

>  <HBD_Count> (859)
4

>  <Num_RotatableBonds> (859)
9

$$$$
LM-3096 IWP L6.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (860)
1633

>  <Formula> (860)
C25H20N4O2S2

>  <MolWeight> (860)
472.5819

>  <Item Name> (860)
IWP L6

>  <Catalog Number> (860)
S7301

>  <Synonyms> (860)
Porcn Inhibitor III

>  <Target> (860)
Wnt/beta-catenin

>  <Form> (860)
Free Base

>  <URL> (860)
http://www.selleckchem.com/products/iwp-l6.html

>  <CAS Number> (860)
1427782-89-5

>  <ALogP> (860)
4.072

>  <HBA_Count> (860)
4

>  <HBD_Count> (860)
1

>  <Num_RotatableBonds> (860)
6

$$$$
SGC-CBP30.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (861)
1634

>  <Formula> (861)
C28H33ClN4O3

>  <MolWeight> (861)
509.03962

>  <Item Name> (861)
SGC-CBP30

>  <Catalog Number> (861)
S7256

>  <Synonyms> (861)
N/A

>  <Target> (861)
Epigenetic Reader Domain

>  <Form> (861)
Free Base

>  <URL> (861)
http://www.selleckchem.com/products/sgc-cbp30.html

>  <ALogP> (861)
5.22

>  <HBA_Count> (861)
5

>  <HBD_Count> (861)
0

>  <Num_RotatableBonds> (861)
8

$$$$
VE-822.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (862)
1635

>  <Formula> (862)
C24H25N5O3S

>  <MolWeight> (862)
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>  <Item Name> (862)
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>  <Synonyms> (862)
N/A

>  <Target> (862)
ATM/ATR

>  <Form> (862)
Free Base

>  <URL> (862)
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>  <CAS Number> (862)
1232416-25-9

>  <ALogP> (862)
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>  <HBA_Count> (862)
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>  <HBD_Count> (862)
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>  <Num_RotatableBonds> (862)
7

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/03021816032D

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1642

>  <Formula> (867)
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4EGI-1

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>  <Synonyms> (867)
N/A

>  <Target> (867)
Others

>  <Form> (867)
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>  <URL> (867)
http://www.selleckchem.com/products/4egi-1.html

>  <CAS Number> (867)
315706-13-9

>  <ALogP> (867)
5.397

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7

$$$$
FLI-06.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (868)
1643

>  <Formula> (868)
C25H30N2O5

>  <MolWeight> (868)
438.5161

>  <Item Name> (868)
FLI-06

>  <Catalog Number> (868)
S7399

>  <Synonyms> (868)
N/A

>  <Target> (868)
Gamma-secretase

>  <Form> (868)
Free Base

>  <URL> (868)
http://www.selleckchem.com/products/fli-06.html

>  <CAS Number> (868)
313967-18-9

>  <ALogP> (868)
4.32

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3

>  <HBD_Count> (868)
1

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5

$$$$
LEE011-2.cdx
csChFnd80/03021816032D

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1644

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C23H30N8O

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>  <Item Name> (869)
Ribociclib (LEE011)

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S7440

>  <Synonyms> (869)
N/A

>  <Target> (869)
CDK

>  <Form> (869)
Free Base

>  <URL> (869)
http://www.selleckchem.com/products/lee011.html

>  <CAS Number> (869)
1211441-98-3

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2.9

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4

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2

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5

$$$$
Atglistatin.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (870)
1645

>  <Formula> (870)
C17H21N3O

>  <MolWeight> (870)
283.36814

>  <Item Name> (870)
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>  <Synonyms> (870)
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Lipase

>  <Form> (870)
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>  <URL> (870)
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>  <CAS Number> (870)
1469924-27-3

>  <ALogP> (870)
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1

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1

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3

$$$$
LM-3229 ME 0328.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (871)
1647

>  <Formula> (871)
C19H19N3O2

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321.37306

>  <Item Name> (871)
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S7438

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N/A

>  <Target> (871)
PARP

>  <Form> (871)
Free Base

>  <URL> (871)
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>  <CAS Number> (871)
1445251-22-8

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2.213

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5

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/03021816032D

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S7393

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E-64d

>  <Target> (872)
Cysteine Protease

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

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88321-09-9

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ATPase

>  <Form> (873)
Free Base

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219793-45-0

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4

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0

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6

$$$$
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N/A

>  <Target> (874)
Microtubule Associated

>  <Form> (874)
Free Base

>  <URL> (874)
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1.547

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2

>  <HBD_Count> (874)
2

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8

$$$$
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N/A

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iodide

>  <URL> (875)
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278603-08-0

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17

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E2 conjugating

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Free Base

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343351-67-7

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Microtubule Associated

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Free Base

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http://www.selleckchem.com/products/ck-636.html

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442632-72-6

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N/A

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phosphatase

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Free Base

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>  <CAS Number> (878)
1164470-53-4

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8

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3-AP

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DNA/RNA Synthesis

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Free Base

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236392-56-6

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VEGFR

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Free Base

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1225451-84-2

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1-Azakenpaullone.cdx
csChFnd80/03021816032D

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GSK-3

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Free Base

>  <URL> (883)
http://www.selleckchem.com/products/1-azakenpaullone.html

>  <CAS Number> (883)
676596-65-9

>  <ALogP> (883)
2.949

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0

$$$$
4E1RCat.cdx
csChFnd80/03021816032D

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1660

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>  <Target> (884)
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>  <Form> (884)
Free Base

>  <URL> (884)
http://www.selleckchem.com/products/4e1rcat.html

>  <CAS Number> (884)
328998-25-0

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3

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6

$$$$
OTX015.cdx
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BET

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>  <CAS Number> (885)
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$$$$
LM-3267.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (886)
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>  <Formula> (886)
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>  <MolWeight> (886)
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>  <Item Name> (886)
Nexturastat A

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S7473

>  <Synonyms> (886)
N/A

>  <Target> (886)
Nexturastat A

>  <Form> (886)
Free Base

>  <URL> (886)
http://www.selleckchem.com/products/nexturastat-a.html

>  <CAS Number> (886)
1403783-31-2

>  <ALogP> (886)
3.079

>  <HBA_Count> (886)
2

>  <HBD_Count> (886)
2

>  <Num_RotatableBonds> (886)
7

$$$$
Z-VAD-FMK.cdx
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>  <Mol_ID> (887)
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>  <Formula> (887)
C22H30FN3O7

>  <MolWeight> (887)
467.4879032

>  <Item Name> (887)
Z-VAD-FMK

>  <Catalog Number> (887)
S7023

>  <Synonyms> (887)
N/A

>  <Target> (887)
Caspase

>  <Form> (887)
Free Base

>  <URL> (887)
http://www.selleckchem.com/products/z-vad-fmk.html

>  <CAS Number> (887)
187389-52-2

>  <ALogP> (887)
1.472

>  <HBA_Count> (887)
7

>  <HBD_Count> (887)
3

>  <Num_RotatableBonds> (887)
14

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (888)
1667

>  <Formula> (888)
C21H18F3N3O3S2

>  <MolWeight> (888)
481.5111296

>  <Item Name> (888)
AGI-6780

>  <Catalog Number> (888)
S7241

>  <Synonyms> (888)
N/A

>  <Target> (888)
Dehydrogenase

>  <Form> (888)
Free Base

>  <URL> (888)
http://www.selleckchem.com/products/agi-6780.html

>  <CAS Number> (888)
1432660-47-3

>  <ALogP> (888)
4.046

>  <HBA_Count> (888)
3

>  <HBD_Count> (888)
3

>  <Num_RotatableBonds> (888)
7

$$$$
AZD7545.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (889)
1668

>  <Formula> (889)
C19H18ClF3N2O5S

>  <MolWeight> (889)
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>  <Item Name> (889)
AZD7545

>  <Catalog Number> (889)
S7517

>  <Synonyms> (889)
N/A

>  <Target> (889)
Others

>  <Form> (889)
Free Base

>  <URL> (889)
http://www.selleckchem.com/products/azd7545.html

>  <CAS Number> (889)
252017-04-2

>  <ALogP> (889)
2.913

>  <HBA_Count> (889)
4

>  <HBD_Count> (889)
1

>  <Num_RotatableBonds> (889)
6

$$$$
LX1606.cdx
csChFnd80/03021816032D

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Telotristat Etiprate

>  <Target> (890)
Hydroxylase

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 Hippuric acid

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http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

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11137608-69-5

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ML167

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S7509

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CID 44968231

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CDK

>  <Form> (891)
Free Base

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http://www.selleckchem.com/products/ml167.html

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1285702-20-6

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3.033

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4

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2

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5

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N/A

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TGF-beta/Smad

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Free Base

>  <URL> (892)
http://www.selleckchem.com/products/ml347.html

>  <CAS Number> (892)
1062368-49-3

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4

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0

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M  END
>  <Mol_ID> (894)
1673

>  <Formula> (894)
C23H21N7O

>  <MolWeight> (894)
411.45914

>  <Item Name> (894)
Entospletinib (GS-9973)

>  <Catalog Number> (894)
S7523

>  <Synonyms> (894)
N/A

>  <Target> (894)
Syk

>  <Form> (894)
Free Base

>  <URL> (894)
http://www.selleckchem.com/products/gs-9973.html

>  <CAS Number> (894)
1229208-44-9

>  <ALogP> (894)
2.949

>  <HBA_Count> (894)
4

>  <HBD_Count> (894)
2

>  <Num_RotatableBonds> (894)
4

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (895)
1674

>  <Formula> (895)
C17H22Cl2N2O3S

>  <MolWeight> (895)
405.33918

>  <Item Name> (895)
K-Ras(G12C) inhibitor 6

>  <Catalog Number> (895)
S7333

>  <Synonyms> (895)
N/A

>  <Target> (895)
Rho

>  <Form> (895)
Free Base

>  <URL> (895)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

>  <CAS Number> (895)
No

>  <ALogP> (895)
2.441

>  <HBA_Count> (895)
3

>  <HBD_Count> (895)
1

>  <Num_RotatableBonds> (895)
7

$$$$
DMH1.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (896)
1675

>  <Formula> (896)
C24H20N4O

>  <MolWeight> (896)
380.4418

>  <Item Name> (896)
DMH1

>  <Catalog Number> (896)
S7146

>  <Synonyms> (896)
N/A

>  <Target> (896)
TGF-beta/Smad

>  <Form> (896)
Free Base

>  <URL> (896)
http://www.selleckchem.com/products/dmh1.html

>  <CAS Number> (896)
1206711-16-1

>  <ALogP> (896)
4.036

>  <HBA_Count> (896)
4

>  <HBD_Count> (896)
0

>  <Num_RotatableBonds> (896)
4

$$$$
LDN-212854.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (897)
1676

>  <Formula> (897)
C25H22N6

>  <MolWeight> (897)
406.48238

>  <Item Name> (897)
LDN-212854

>  <Catalog Number> (897)
S7147

>  <Synonyms> (897)
BMP Inhibitor III

>  <Target> (897)
TGF-beta/Smad

>  <Form> (897)
Free Base

>  <URL> (897)
http://www.selleckchem.com/products/ldn-212854.html

>  <CAS Number> (897)
1432597-26-6

>  <ALogP> (897)
2.909

>  <HBA_Count> (897)
3

>  <HBD_Count> (897)
1

>  <Num_RotatableBonds> (897)
3

$$$$
LB 42708.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (898)
1677

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C30H27BrN4O2

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LB42708

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S7467

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N/A

>  <Target> (898)
Transferase

>  <Form> (898)
Free Base

>  <URL> (898)
http://www.selleckchem.com/products/lb42708.html

>  <CAS Number> (898)
226929-39-1

>  <ALogP> (898)
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3

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0

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6

$$$$
CGP 57380.cdx
csChFnd80/03021816032D

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M  END
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1678

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C11H9FN6

>  <MolWeight> (899)
244.2277632

>  <Item Name> (899)
CGP 57380

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S7421

>  <Synonyms> (899)
N/A

>  <Target> (899)
MNK

>  <Form> (899)
Free Base

>  <URL> (899)
http://www.selleckchem.com/products/cgp57380.html

>  <CAS Number> (899)
522629-08-9

>  <ALogP> (899)
1.981

>  <HBA_Count> (899)
3

>  <HBD_Count> (899)
3

>  <Num_RotatableBonds> (899)
2

$$$$
Vinorelbine tartrate.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (900)
1679

>  <Formula> (900)
C53H66N4O20

>  <MolWeight> (900)
1079.10594

>  <Item Name> (900)
Vinorelbine Tartrate

>  <Catalog Number> (900)
S4269

>  <Synonyms> (900)
N/A

>  <Target> (900)
Microtubule Associated

>  <Form> (900)
Tartrate

>  <URL> (900)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

>  <CAS Number> (900)
125317-39-7

>  <ALogP> (900)
-4

>  <HBA_Count> (900)
11

>  <HBD_Count> (900)
5

>  <Num_RotatableBonds> (900)
16

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (901)
1680

>  <Formula> (901)
C15H26N2O5

>  <MolWeight> (901)
314.37734

>  <Item Name> (901)
Loxistatin Acid (E-64C)

>  <Catalog Number> (901)
S7392

>  <Synonyms> (901)
NSC 694279, EP 475

>  <Target> (901)
Cysteine Protease

>  <Form> (901)
Free Base

>  <URL> (901)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

>  <CAS Number> (901)
76684-89-4

>  <ALogP> (901)
1.037

>  <HBA_Count> (901)
4

>  <HBD_Count> (901)
2

>  <Num_RotatableBonds> (901)
9

$$$$
Trelagliptin.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (902)
1681

>  <Formula> (902)
C18H20FN5O2

>  <MolWeight> (902)
357.3821032

>  <Item Name> (902)
Trelagliptin

>  <Catalog Number> (902)
S7513

>  <Synonyms> (902)
SYR-472

>  <Target> (902)
DPP-4

>  <Form> (902)
Free Base

>  <URL> (902)
http://www.selleckchem.com/products/trelagliptin.html

>  <CAS Number> (902)
865759-25-7

>  <ALogP> (902)
1.476

>  <HBA_Count> (902)
2

>  <HBD_Count> (902)
1

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3

$$$$
PU-H71.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (903)
1682

>  <Formula> (903)
C18H21IN6O2S

>  <MolWeight> (903)
512.36781

>  <Item Name> (903)
PU-H71

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S8039

>  <Synonyms> (903)
NSC 750424

>  <Target> (903)
HSP

>  <Form> (903)
Free Base

>  <URL> (903)
http://www.selleckchem.com/products/pu-h71.html

>  <CAS Number> (903)
873436-91-0

>  <ALogP> (903)
3.162

>  <HBA_Count> (903)
5

>  <HBD_Count> (903)
2

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7

$$$$
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csChFnd80/03021816032D

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NMS-E973

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S7282

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N/A

>  <Target> (904)
HSP

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Free Base

>  <URL> (904)
http://www.selleckchem.com/products/nms-e973.html

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1253584-84-7

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2.811

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6

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N/A

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Histone demethylases

>  <Form> (905)
Free Base

>  <URL> (905)
http://www.selleckchem.com/products/og-l002.html

>  <CAS Number> (905)
1357302-64-7

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2.47

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0

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2

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2

$$$$
C646.cdx
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N/A

>  <Target> (906)
Histone Acetyltransferase

>  <Form> (906)
Free Base

>  <URL> (906)
http://www.selleckchem.com/products/c646.html

>  <CAS Number> (906)
328968-36-1

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4.736

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4

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0

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5

$$$$
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>  <Item Name> (907)
AZD9291

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>  <Target> (907)
EGFR

>  <Form> (907)
Free Base

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http://www.selleckchem.com/products/azd9291.html

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1421373-65-0

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10

$$$$
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>  <Target> (908)
Kinesin

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Free Base

>  <URL> (908)
http://www.selleckchem.com/products/mpi-0479605.html

>  <CAS Number> (908)
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$$$$
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$$$$
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>  <Target> (910)
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Free Base

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127191-97-3

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Kinesin

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1088965-37-0

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csChFnd80/03021816032D

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1696

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Z-FA-FMK

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N/A

>  <Target> (914)
Cysteine Protease

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Free Base

>  <URL> (914)
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197855-65-5

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10

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Oxiracetam.cdx
csChFnd80/03021816032D

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1697

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C6H10N2O3

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158.1552

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Oxiracetam

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S4270

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ISF 2522

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GABA Receptor

>  <Form> (915)
Free Base

>  <URL> (915)
http://www.selleckchem.com/products/oxiracetam.html

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62613-82-5

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-2.143

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2

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2

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2

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csChFnd80/03021816032D

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1698

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>  <Item Name> (916)
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HSP (e.g. HSP90)

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p38 MAPK

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Alvelestat (AZD9668£©

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N/A

>  <Target> (925)
Serine Protease

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Free Base

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http://www.selleckchem.com/products/avelestat-azd9668.html

>  <CAS Number> (925)
848141-11-7

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2.163

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6

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1

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7

$$$$
Darapladib.cdx
csChFnd80/03021816032D

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>  <Item Name> (926)
Darapladib (SB-480848)

>  <Catalog Number> (926)
S7520

>  <Synonyms> (926)
N/A

>  <Target> (926)
Phospholipase (e.g. PLA)

>  <Form> (926)
Free Base

>  <URL> (926)
http://www.selleckchem.com/products/darapladib-sb-480848.html

>  <CAS Number> (926)
356057-34-6

>  <ALogP> (926)
7.707

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3

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0

>  <Num_RotatableBonds> (926)
14

$$$$
UNC2881.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (927)
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>  <Formula> (927)
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>  <MolWeight> (927)
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>  <Item Name> (927)
UNC2881

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>  <Synonyms> (927)
N/A

>  <Target> (927)
TAM Receptor

>  <Form> (927)
Free Base

>  <URL> (927)
http://www.selleckchem.com/products/unc2881.html

>  <CAS Number> (927)
1493764-08-1

>  <ALogP> (927)
3.14

>  <HBA_Count> (927)
4

>  <HBD_Count> (927)
4

>  <Num_RotatableBonds> (927)
10

$$$$
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S1P Receptor

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1415562-82-1

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N/A

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Pim

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Free Base

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1204144-28-4

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INH1.cdx
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N/A

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Microtubule Associated

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Free Base

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313553-47-8

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$$$$
PTC-209 HBr.cdx
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M  END
>  <Mol_ID> (932)
1718

>  <Formula> (932)
C26H25Cl2N3O3

>  <MolWeight> (932)
498.401

>  <Item Name> (932)
CX-6258 HCl

>  <Catalog Number> (932)
S7041

>  <Synonyms> (932)
N/A

>  <Target> (932)
Pim

>  <Form> (932)
Hydrochloride

>  <URL> (932)
http://www.selleckchem.com/products/CX-6258.html

>  <CAS Number> (932)
1353859-00-3

>  <ALogP> (932)
4.416

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3

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1

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3

$$$$
EHT 1864.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (933)
1719

>  <Formula> (933)
C25H29Cl2F3N2O4S

>  <MolWeight> (933)
581.4749696

>  <Item Name> (933)
EHT 1864 2HCl

>  <Catalog Number> (933)
S7482

>  <Synonyms> (933)
N/A

>  <Target> (933)
Rho

>  <Form> (933)
Dihydrochloride

>  <URL> (933)
http://www.selleckchem.com/products/eht-1864.html

>  <CAS Number> (933)
754240-09-0

>  <ALogP> (933)
4.663

>  <HBA_Count> (933)
5

>  <HBD_Count> (933)
0

>  <Num_RotatableBonds> (933)
11

$$$$
EMD 1214063.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (934)
1720

>  <Formula> (934)
C29H28N6O2

>  <MolWeight> (934)
492.57162

>  <Item Name> (934)
Tepotinib (EMD 1214063)

>  <Catalog Number> (934)
S7067

>  <Synonyms> (934)
N/A

>  <Target> (934)
c-Met

>  <Form> (934)
Free Base

>  <URL> (934)
http://www.selleckchem.com/products/emd-1214063.html

>  <CAS Number> (934)
1100598-32-0

>  <ALogP> (934)
3.629

>  <HBA_Count> (934)
5

>  <HBD_Count> (934)
0

>  <Num_RotatableBonds> (934)
7

$$$$
LDC000067.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (935)
1721

>  <Formula> (935)
C18H18N4O3S

>  <MolWeight> (935)
370.42552

>  <Item Name> (935)
LDC000067

>  <Catalog Number> (935)
S7461

>  <Synonyms> (935)
LDC067

>  <Target> (935)
CDK

>  <Form> (935)
Free Base

>  <URL> (935)
http://www.selleckchem.com/products/ldc000067.html

>  <CAS Number> (935)
1073485-20-7

>  <ALogP> (935)
2.783

>  <HBA_Count> (935)
5

>  <HBD_Count> (935)
2

>  <Num_RotatableBonds> (935)
6

$$$$
FPH2 (BRD-9424).cdx
csChFnd80/03021816032D

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ERK

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Free Base

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Transferase

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Tenatoprazole.cdx
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INH6.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (941)
1727

>  <Formula> (941)
C34H37N5O4

>  <MolWeight> (941)
579.68868

>  <Item Name> (941)
CGI1746

>  <Catalog Number> (941)
S7051

>  <Synonyms> (941)
N/A

>  <Target> (941)
BTK

>  <Form> (941)
Free Base

>  <URL> (941)
http://www.selleckchem.com/products/cgi1746.html

>  <CAS Number> (941)
910232-84-7

>  <ALogP> (941)
3.513

>  <HBA_Count> (941)
5

>  <HBD_Count> (941)
2

>  <Num_RotatableBonds> (941)
7

$$$$
PI-1840.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (942)
1728

>  <Formula> (942)
C22H26N4O3

>  <MolWeight> (942)
394.46684

>  <Item Name> (942)
PI-1840

>  <Catalog Number> (942)
S7462

>  <Synonyms> (942)
N/A

>  <Target> (942)
Proteasome

>  <Form> (942)
Free Base

>  <URL> (942)
http://www.selleckchem.com/products/pi-1840.html

>  <CAS Number> (942)
1401223-22-0

>  <ALogP> (942)
3.22

>  <HBA_Count> (942)
6

>  <HBD_Count> (942)
0

>  <Num_RotatableBonds> (942)
9

$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/03021816032D

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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (943)
1729

>  <Formula> (943)
C13H13BrN2O4S

>  <MolWeight> (943)
373.22232

>  <Item Name> (943)
(-)-p-Bromotetramisole Oxalate

>  <Catalog Number> (943)
S7383

>  <Synonyms> (943)
L-p-Bromotetramisole Oxalate

>  <Target> (943)
Others

>  <Form> (943)
Oxalate

>  <URL> (943)
http://www.selleckchem.com/products/--p-Bromotetramisole-Oxalate.html

>  <CAS Number> (943)
62284-79-1

>  <ALogP> (943)
2.61

>  <HBA_Count> (943)
3

>  <HBD_Count> (943)
0

>  <Num_RotatableBonds> (943)
2

$$$$
AEBSF hydrochloride .cdx
csChFnd80/03021816032D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (944)
1730

>  <Formula> (944)
C8H11ClFNO2S

>  <MolWeight> (944)
239.6948432

>  <Item Name> (944)
AEBSF HCl

>  <Catalog Number> (944)
S7378

>  <Synonyms> (944)
N/A

>  <Target> (944)
Serine Protease

>  <Form> (944)
Hydrochloride

>  <URL> (944)
http://www.selleckchem.com/products/aebsf-hcl.html

>  <CAS Number> (944)
30827-99-7

>  <ALogP> (944)
1.261

>  <HBA_Count> (944)
2

>  <HBD_Count> (944)
1

>  <Num_RotatableBonds> (944)
3

$$$$
MALT1 inhibitor.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (945)
1731

>  <Formula> (945)
C19H17Cl3N4O3

>  <MolWeight> (945)
455.72228

>  <Item Name> (945)
MI-2 (MALT1 inhibitor)

>  <Catalog Number> (945)
S7429

>  <Synonyms> (945)
N/A

>  <Target> (945)
MALT

>  <Form> (945)
Free Base

>  <URL> (945)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

>  <CAS Number> (945)
1047953-91-2

>  <ALogP> (945)
4.653

>  <HBA_Count> (945)
5

>  <HBD_Count> (945)
1

>  <Num_RotatableBonds> (945)
8

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/03021816032D

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    8.4870    3.5000    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
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M  END
>  <Mol_ID> (946)
1732

>  <Formula> (946)
C19H20F3IN2O5S

>  <MolWeight> (946)
572.3371796

>  <Item Name> (946)
Refametinib (RDEA119, Bay 86-9766)

>  <Catalog Number> (946)
S1089

>  <Synonyms> (946)
BAY 869766

>  <Target> (946)
MEK

>  <Form> (946)
Free Base

>  <URL> (946)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

>  <CAS Number> (946)
923032-37-5

>  <ALogP> (946)
2.827

>  <HBA_Count> (946)
3

>  <HBD_Count> (946)
4

>  <Num_RotatableBonds> (946)
9

$$$$
TAPI-1.cdx
csChFnd80/03021816032D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (947)
1733

>  <Formula> (947)
C26H37N5O5

>  <MolWeight> (947)
499.60248

>  <Item Name> (947)
TAPI-1

>  <Catalog Number> (947)
S7434

>  <Synonyms> (947)
N/A

>  <Target> (947)
Others

>  <Form> (947)
Free Base

>  <URL> (947)
http://www.selleckchem.com/products/tapi-1.html

>  <CAS Number> (947)
171235-71-5

>  <ALogP> (947)
0.954

>  <HBA_Count> (947)
4

>  <HBD_Count> (947)
5

>  <Num_RotatableBonds> (947)
13

$$$$
PF-3758309.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (948)
1734

>  <Formula> (948)
C25H30N8OS

>  <MolWeight> (948)
490.6237

>  <Item Name> (948)
PF-3758309

>  <Catalog Number> (948)
S7094

>  <Synonyms> (948)
PF-03758309

>  <Target> (948)
PAK

>  <Form> (948)
Free Base

>  <URL> (948)
http://www.selleckchem.com/products/pf-3758309.html

>  <CAS Number> (948)
898044-15-0

>  <ALogP> (948)
4.077

>  <HBA_Count> (948)
4

>  <HBD_Count> (948)
3

>  <Num_RotatableBonds> (948)
6

$$$$
CPI203 .cdx
csChFnd80/03021816032D

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Histone Acetyltransferase

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1243583-85-8

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cAMP

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885434-70-8

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STAT

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  2  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 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 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (957)
1745

>  <Formula> (957)
C24H23ClO2

>  <MolWeight> (957)
378.89122

>  <Item Name> (957)
Ospemifene

>  <Catalog Number> (957)
S4285

>  <Synonyms> (957)
N/A

>  <Target> (957)
Estrogen/progestogen Receptor

>  <Form> (957)
Free Base

>  <URL> (957)
http://www.selleckchem.com/products/ospemifene.html

>  <CAS Number> (957)
128607-22-7

>  <ALogP> (957)
5.62

>  <HBA_Count> (957)
1

>  <HBD_Count> (957)
1

>  <Num_RotatableBonds> (957)
8

$$$$
PD173955 .cdx
csChFnd80/03021816032D

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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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  1 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
>  <Mol_ID> (958)
1747

>  <Formula> (958)
C21H18Cl2N4OS

>  <MolWeight> (958)
445.36482

>  <Item Name> (958)
PD173955

>  <Catalog Number> (958)
S7269

>  <Synonyms> (958)
N/A

>  <Target> (958)
Bcr-Abl

>  <Form> (958)
Free Base

>  <URL> (958)
http://www.selleckchem.com/products/pd173955.html

>  <CAS Number> (958)
260415-63-2

>  <ALogP> (958)
4.854

>  <HBA_Count> (958)
3

>  <HBD_Count> (958)
1

>  <Num_RotatableBonds> (958)
4

$$$$
Nelfinavir mesylate .cdx
csChFnd80/03021816032D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (959)
1748

>  <Formula> (959)
C33H49N3O7S2

>  <MolWeight> (959)
663.88806

>  <Item Name> (959)
Nelfinavir Mesylate

>  <Catalog Number> (959)
S4282

>  <Synonyms> (959)
N/A

>  <Target> (959)
HIV Protease

>  <Form> (959)
Mesylate

>  <URL> (959)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (959)
159989-65-8

>  <ALogP> (959)
4.871

>  <HBA_Count> (959)
2

>  <HBD_Count> (959)
4

>  <Num_RotatableBonds> (959)
10

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/03021816032D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (960)
1751

>  <Formula> (960)
C21H22Cl2N2O8

>  <MolWeight> (960)
501.31398

>  <Item Name> (960)
Demeclocycline HCl

>  <Catalog Number> (960)
S4279

>  <Synonyms> (960)
N/A

>  <Target> (960)
Antifection

>  <Form> (960)
Hydrochloride

>  <URL> (960)
http://www.selleckchem.com/products/demeclocycline-hci.html

>  <CAS Number> (960)
64-73-3

>  <ALogP> (960)
-0.053

>  <HBA_Count> (960)
3

>  <HBD_Count> (960)
5

>  <Num_RotatableBonds> (960)
2

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/03021816032D

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M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (961)
1752

>  <Formula> (961)
C20H22ClN

>  <MolWeight> (961)
311.84838

>  <Item Name> (961)
Cyclobenzaprine HCl

>  <Catalog Number> (961)
S4283

>  <Synonyms> (961)
N/A

>  <Target> (961)
5-HT Receptor

>  <Form> (961)
Hydrochloride

>  <URL> (961)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

>  <CAS Number> (961)
6202-23-9

>  <ALogP> (961)
4.709

>  <HBA_Count> (961)
0

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0

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3

$$$$
SB-3CT.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (962)
1753

>  <Formula> (962)
C15H14O3S2

>  <MolWeight> (962)
306.39986

>  <Item Name> (962)
SB-3CT

>  <Catalog Number> (962)
S7430

>  <Synonyms> (962)
N/A

>  <Target> (962)
MMP

>  <Form> (962)
Free Base

>  <URL> (962)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (962)
292605-14-2

>  <ALogP> (962)
3.377

>  <HBA_Count> (962)
3

>  <HBD_Count> (962)
0

>  <Num_RotatableBonds> (962)
5

$$$$
Anidulafungin.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (963)
1754

>  <Formula> (963)
C58H73N7O17

>  <MolWeight> (963)
1140.23692

>  <Item Name> (963)
Anidulafungin (LY303366)

>  <Catalog Number> (963)
S4286

>  <Synonyms> (963)
N/A

>  <Target> (963)
Antifection

>  <Form> (963)
Free Base

>  <URL> (963)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

>  <CAS Number> (963)
166663-25-8

>  <ALogP> (963)
-0.358

>  <HBA_Count> (963)
8

>  <HBD_Count> (963)
14

>  <Num_RotatableBonds> (963)
14

$$$$
Chloroambucil.cdx
csChFnd80/03021816032D

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    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (964)
1755

>  <Formula> (964)
C14H19Cl2NO2

>  <MolWeight> (964)
304.21216

>  <Item Name> (964)
Chloroambucil

>  <Catalog Number> (964)
S4288

>  <Synonyms> (964)
Chlorambucil

>  <Target> (964)
DNA/RNA Synthesis

>  <Form> (964)
Free Base

>  <URL> (964)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (964)
305-03-3

>  <ALogP> (964)
3.899

>  <HBA_Count> (964)
1

>  <HBD_Count> (964)
0

>  <Num_RotatableBonds> (964)
9

$$$$
Bambuterol HCl.cdx
csChFnd80/03021816032D

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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (965)
1756

>  <Formula> (965)
C18H30ClN3O5

>  <MolWeight> (965)
403.9009

>  <Item Name> (965)
Bambuterol HCl

>  <Catalog Number> (965)
S4277

>  <Synonyms> (965)
N/A

>  <Target> (965)
Adrenergic Receptor

>  <Form> (965)
Hydrochloride

>  <URL> (965)
http://www.selleckchem.com/products/bambuterol-hci.html

>  <CAS Number> (965)
81732-46-9

>  <ALogP> (965)
2.109

>  <HBA_Count> (965)
4

>  <HBD_Count> (965)
2

>  <Num_RotatableBonds> (965)
8

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/03021816032D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (966)
1757

>  <Formula> (966)
C16H21ClIN3O4S

>  <MolWeight> (966)
513.77811

>  <Item Name> (966)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (966)
S7332

>  <Synonyms> (966)
N/A

>  <Target> (966)
Rho

>  <Form> (966)
Free Base

>  <URL> (966)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (966)
1469337-91-4

>  <ALogP> (966)
1.17

>  <HBA_Count> (966)
4

>  <HBD_Count> (966)
2

>  <Num_RotatableBonds> (966)
7

$$$$
SH-4-54.cdx
csChFnd80/03021816032D

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 16 28  2  0  0  0  0
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 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 16  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (967)
1758

>  <Formula> (967)
C29H27F5N2O5S

>  <MolWeight> (967)
610.592096

>  <Item Name> (967)
SH-4-54

>  <Catalog Number> (967)
S7337

>  <Synonyms> (967)
N/A

>  <Target> (967)
STAT

>  <Form> (967)
Free Base

>  <URL> (967)
http://www.selleckchem.com/products/sh-4-54.html

>  <CAS Number> (967)
1456632-40-8

>  <ALogP> (967)
6.221

>  <HBA_Count> (967)
4

>  <HBD_Count> (967)
0

>  <Num_RotatableBonds> (967)
9

$$$$
Zotarolimus.cdx
csChFnd80/03021816032D

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Zotarolimus (ABT-578)

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S7091

>  <Synonyms> (968)
N/A

>  <Target> (968)
mTOR

>  <Form> (968)
Free Base

>  <URL> (968)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

>  <CAS Number> (968)
221877-54-9

>  <ALogP> (968)
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1

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$$$$
Rotigotine.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (969)
1762

>  <Formula> (969)
C19H25NOS

>  <MolWeight> (969)
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Rotigotine

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>  <Synonyms> (969)
N/A

>  <Target> (969)
Dopamine Receptor

>  <Form> (969)
Free Base

>  <URL> (969)
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>  <CAS Number> (969)
99755-59-6

>  <ALogP> (969)
4.986

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0

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1

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6

$$$$
PD 151746 .cdx
csChFnd80/03021816032D

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>  <Mol_ID> (970)
1763

>  <Formula> (970)
C11H8FNO2S

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>  <Item Name> (970)
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S7424

>  <Synonyms> (970)
N/A

>  <Target> (970)
Cysteine Protease

>  <Form> (970)
Free Base

>  <URL> (970)
http://www.selleckchem.com/products/pd-151746.html

>  <CAS Number> (970)
179461-52-0

>  <ALogP> (970)
2.49

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1

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1

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2

$$$$
Go6976.cdx
csChFnd80/03021816032D

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1764

>  <Formula> (971)
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>  <Item Name> (971)
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>  <Synonyms> (971)
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PKC

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Free Base

>  <URL> (971)
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>  <CAS Number> (971)
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M  END
>  <Mol_ID> (972)
1765

>  <Formula> (972)
C32H36N6O4

>  <MolWeight> (972)
568.66604

>  <Item Name> (972)
WH-4-023

>  <Catalog Number> (972)
S7565

>  <Synonyms> (972)
KIN001-112

>  <Target> (972)
Src

>  <Form> (972)
Free Base

>  <URL> (972)
http://www.selleckchem.com/products/wh-4-023.html

>  <CAS Number> (972)
837422-57-8

>  <ALogP> (972)
6.843

>  <HBA_Count> (972)
6

>  <HBD_Count> (972)
1

>  <Num_RotatableBonds> (972)
9

$$$$
N6022.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (973)
1766

>  <Formula> (973)
C24H22N4O3

>  <MolWeight> (973)
414.45648

>  <Item Name> (973)
N6022

>  <Catalog Number> (973)
S7589

>  <Synonyms> (973)
N/A

>  <Target> (973)
Others

>  <Form> (973)
Free Base

>  <URL> (973)
http://www.selleckchem.com/products/n6022.html

>  <CAS Number> (973)
1208315-24-5

>  <ALogP> (973)
3.664

>  <HBA_Count> (973)
3

>  <HBD_Count> (973)
1

>  <Num_RotatableBonds> (973)
7

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/03021816032D

 39 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (974)
1768

>  <Formula> (974)
C23H34N3Na2O10P

>  <MolWeight> (974)
589.483461

>  <Item Name> (974)
Phosphoramidon Disodium Salt

>  <Catalog Number> (974)
S7382

>  <Synonyms> (974)
N/A

>  <Target> (974)
Others

>  <Form> (974)
Disodium Salt

>  <URL> (974)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

>  <CAS Number> (974)
164204-38-0

>  <ALogP> (974)
0.472

>  <HBA_Count> (974)
4

>  <HBD_Count> (974)
6

>  <Num_RotatableBonds> (974)
11

$$$$
Digoxin .cdx
csChFnd80/03021816032D

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1769

>  <Formula> (975)
C41H64O14

>  <MolWeight> (975)
780.93846

>  <Item Name> (975)
Digoxin

>  <Catalog Number> (975)
S4290

>  <Synonyms> (975)
N/A

>  <Target> (975)
Sodium Channel

>  <Form> (975)
Free Base

>  <URL> (975)
http://www.selleckchem.com/products/digoxin.html

>  <CAS Number> (975)
20830-75-5

>  <ALogP> (975)
1.999

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8

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5

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7

$$$$
Dicoumarol.cdx
csChFnd80/03021816032D

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1770

>  <Formula> (976)
C19H12O6

>  <MolWeight> (976)
336.29498

>  <Item Name> (976)
Dicoumarol

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S4299

>  <Synonyms> (976)
Dicumarol

>  <Target> (976)
Others

>  <Form> (976)
Free Base

>  <URL> (976)
http://www.selleckchem.com/products/dicoumarol.html

>  <CAS Number> (976)
66-76-2

>  <ALogP> (976)
2.789

>  <HBA_Count> (976)
4

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2

>  <Num_RotatableBonds> (976)
2

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/03021816032D

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1771

>  <Formula> (977)
C19H17NO3

>  <MolWeight> (977)
307.34318

>  <Item Name> (977)
SF1670 (PTEN inhibitor)

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S7310

>  <Synonyms> (977)
N/A

>  <Target> (977)
PTEN

>  <Form> (977)
Free Base

>  <URL> (977)
http://www.selleckchem.com/products/sf1670.html

>  <CAS Number> (977)
345630-40-2

>  <ALogP> (977)
3.475

>  <HBA_Count> (977)
3

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1

>  <Num_RotatableBonds> (977)
2

$$$$
IM-12.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (978)
1772

>  <Formula> (978)
C22H20FN3O2

>  <MolWeight> (978)
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>  <Item Name> (978)
IM-12

>  <Catalog Number> (978)
S7566

>  <Synonyms> (978)
N/A

>  <Target> (978)
GSK-3

>  <Form> (978)
Free Base

>  <URL> (978)
http://www.selleckchem.com/products/im-12.html

>  <CAS Number> (978)
1129669-05-1

>  <ALogP> (978)
3.074

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2

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5

$$$$
Procainamide hydrochloride.cdx
csChFnd80/03021816032D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (979)
1773

>  <Formula> (979)
C13H22ClN3O

>  <MolWeight> (979)
271.78628

>  <Item Name> (979)
Procainamide HCl

>  <Catalog Number> (979)
S4294

>  <Synonyms> (979)
N/A

>  <Target> (979)
Sodium Channel

>  <Form> (979)
Hydrochloride

>  <URL> (979)
http://www.selleckchem.com/products/procainamide-hcl.html

>  <CAS Number> (979)
614-39-1

>  <ALogP> (979)
1.509

>  <HBA_Count> (979)
1

>  <HBD_Count> (979)
2

>  <Num_RotatableBonds> (979)
6

$$$$
deltarasin.cdx
csChFnd80/03021816032D

 46 53  0  0  0  0  0  0  0  0999 V2000
   17.0280    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2813    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 21  5  1  0  0  0  0
 20  8  1  0  0  0  0
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 25 14  1  0  0  0  0
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 30 23  1  0  0  0  0
 17 31  1  0  0  0  0
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 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (980)
1775

>  <Formula> (980)
C40H37N5O

>  <MolWeight> (980)
603.75468

>  <Item Name> (980)
Deltarasin

>  <Catalog Number> (980)
S7224

>  <Synonyms> (980)
N/A

>  <Target> (980)
PDE

>  <Form> (980)
Free Base

>  <URL> (980)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (980)
1440898-61-2

>  <ALogP> (980)
8.52

>  <HBA_Count> (980)
3

>  <HBD_Count> (980)
1

>  <Num_RotatableBonds> (980)
9

$$$$
Optovin.cdx
csChFnd80/03021816032D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    3.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    3.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    5.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9295    3.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    4.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4670    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7518    0.2468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748    2.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6205    2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    3.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2344    0.0000    0.0000 S   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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  4  7  1  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
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  8 13  1  0  0  0  0
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 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (981)
1776

>  <Formula> (981)
C15H13N3OS2

>  <MolWeight> (981)
315.41322

>  <Item Name> (981)
Optovin

>  <Catalog Number> (981)
S8073

>  <Synonyms> (981)
N/A

>  <Target> (981)
Calcium Channel

>  <Form> (981)
Free Base

>  <URL> (981)
http://www.selleckchem.com/products/optovin.html

>  <CAS Number> (981)
348575-88-2

>  <ALogP> (981)
2.858

>  <HBA_Count> (981)
2

>  <HBD_Count> (981)
1

>  <Num_RotatableBonds> (981)
2

$$$$
Meclofenamate sodium.cdx
csChFnd80/03021816032D

 20 21  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
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    4.8497    0.7000    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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 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (982)
1777

>  <Formula> (982)
C14H10Cl2NNaO2

>  <MolWeight> (982)
318.13047

>  <Item Name> (982)
Meclofenamate sodium

>  <Catalog Number> (982)
S4295

>  <Synonyms> (982)
N/A

>  <Target> (982)
COX

>  <Form> (982)
Sodium Salt

>  <URL> (982)
http://www.selleckchem.com/products/meclofenamate-sodium.html

>  <CAS Number> (982)
6385-02-0

>  <ALogP> (982)
4.915

>  <HBA_Count> (982)
2

>  <HBD_Count> (982)
1

>  <Num_RotatableBonds> (982)
4

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/03021816032D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5092    3.9653    0.0000 H   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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 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
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (983)
1778

>  <Formula> (983)
C17H17ClF6N2O

>  <MolWeight> (983)
414.7730992

>  <Item Name> (983)
Mefloquine HCl

>  <Catalog Number> (983)
S4420

>  <Synonyms> (983)
N/A

>  <Target> (983)
Antifection

>  <Form> (983)
Hydrochloride

>  <URL> (983)
http://www.selleckchem.com/products/mefloquine-hcl.html

>  <CAS Number> (983)
51773-92-3

>  <ALogP> (983)
4.684

>  <HBA_Count> (983)
1

>  <HBD_Count> (983)
2

>  <Num_RotatableBonds> (983)
4

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/03021816032D

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    2.4249    2.1000    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (984)
1779

>  <Formula> (984)
C20H18FN5O2

>  <MolWeight> (984)
379.3876232

>  <Item Name> (984)
HSP990 (NVP-HSP990)

>  <Catalog Number> (984)
S7097

>  <Synonyms> (984)
N/A

>  <Target> (984)
HSP (e.g. HSP90)

>  <Form> (984)
Free Base

>  <URL> (984)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (984)
934343-74-5

>  <ALogP> (984)
2.669

>  <HBA_Count> (984)
5

>  <HBD_Count> (984)
2

>  <Num_RotatableBonds> (984)
3

$$$$
3-deazaneplanocin A (DZNeP).cdx
csChFnd80/03021816032D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6531    7.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5587    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  1  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  1  0  0  0  0
 15 11  1  0  0  0  0
 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> (985)
1780

>  <Formula> (985)
C12H15ClN4O3

>  <MolWeight> (985)
298.7255

>  <Item Name> (985)
3-deazaneplanocin A (DZNeP) HCl

>  <Catalog Number> (985)
S7120

>  <Synonyms> (985)
N/A

>  <Target> (985)
Histone Methyltransferase

>  <Form> (985)
Hydrochloride 

>  <URL> (985)
http://www.selleckchem.com/products/3-deazaneplanocin-a-dznep.html

>  <CAS Number> (985)
120964-45-6

>  <ALogP> (985)
-0.776

>  <HBA_Count> (985)
2

>  <HBD_Count> (985)
4

>  <Num_RotatableBonds> (985)
2

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/03021816032D

 86 85  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  1  0  0  0
 18 29  1  1  0  0  0
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 28 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
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 40 41  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 52 53  1  0  0  0  0
 43 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 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
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 55 67  1  1  0  0  0
 57 68  1  1  0  0  0
 58 69  1  1  0  0  0
 60 70  1  1  0  0  0
 61 71  2  0  0  0  0
 65 72  2  0  0  0  0
 67 73  1  0  0  0  0
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 70 75  1  0  0  0  0
 70 76  1  0  0  0  0
 64 77  1  0  0  0  0
 64 78  1  0  0  0  0
 79 80  1  0  0  0  0
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 79 82  2  0  0  0  0
 80 83  2  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
M  END
>  <Mol_ID> (986)
1781

>  <Formula> (986)
C64H110N6O16

>  <MolWeight> (986)
1219.5888

>  <Item Name> (986)
Aliskiren Hemifumarate

>  <Catalog Number> (986)
S2199

>  <Synonyms> (986)
N/A

>  <Target> (986)
RAAS

>  <Form> (986)
fumarate salt

>  <URL> (986)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

>  <CAS Number> (986)
173334-58-2

>  <ALogP> (986)
1.735

>  <HBA_Count> (986)
12

>  <HBD_Count> (986)
8

>  <Num_RotatableBonds> (986)
40

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/03021816032D

 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
    6.0580    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.9535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (987)
1787

>  <Formula> (987)
C22H26ClF2NO4

>  <MolWeight> (987)
441.8959464

>  <Item Name> (987)
Nebivolol HCl

>  <Catalog Number> (987)
S1549

>  <Synonyms> (987)
N/A

>  <Target> (987)
Adrenergic Receptor

>  <Form> (987)
Hydrochloride

>  <URL> (987)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (987)
152520-56-4

>  <ALogP> (987)
3.939

>  <HBA_Count> (987)
2

>  <HBD_Count> (987)
3

>  <Num_RotatableBonds> (987)
6

$$$$
Ouabain Octahydrate.cdx
csChFnd80/03021816032D

 51 48  0  0  0  0  0  0  0  0999 V2000
    9.0948    4.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2785    5.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0574    3.1348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8996    5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0596    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2516    6.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2458    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822    5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4516    3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223    7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    3.1278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7160    6.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0453    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8118    3.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0783    6.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8824    5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452    8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288    9.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9292    8.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596   10.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9486   10.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0860   10.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    6.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7019    7.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0428    1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    2.4588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4696    1.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5623    3.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.2753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3014    0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0405    7.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4949   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7470   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6210   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8731   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3689   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9991   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6714   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9235   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2 26  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 28  1  1  0  0  0
  4 10  1  0  0  0  0
  6 27  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 31  1  1  0  0  0
 15 18  1  0  0  0  0
 15 29  1  1  0  0  0
 16 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
  5 42  1  0  0  0  0
  7 43  1  6  0  0  0
 10 14  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
>  <Mol_ID> (988)
1788

>  <Formula> (988)
C29H60O20

>  <MolWeight> (988)
728.7747

>  <Item Name> (988)
Ouabain

>  <Catalog Number> (988)
S4016

>  <Synonyms> (988)
N/A

>  <Target> (988)
Sodium Channel

>  <Form> (988)
8hydrate

>  <URL> (988)
http://www.selleckchem.com/products/ouabain.html

>  <CAS Number> (988)
630-60-4

>  <ALogP> (988)
-3.829

>  <HBA_Count> (988)
4

>  <HBD_Count> (988)
6

>  <Num_RotatableBonds> (988)
4

$$$$
Rosuvastatin calcium.cdx
csChFnd80/03021816032D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    6.2582    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1876    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1039    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (989)
1790

>  <Formula> (989)
C44H54CaF2N6O12S2

>  <MolWeight> (989)
1001.1373664

>  <Item Name> (989)
Rosuvastatin Calcium

>  <Catalog Number> (989)
S2169

>  <Synonyms> (989)
ZD4522

>  <Target> (989)
HMG-CoA Reductase

>  <Form> (989)
Calcium salt

>  <URL> (989)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

>  <CAS Number> (989)
147098-20-2

>  <ALogP> (989)
1.906

>  <HBA_Count> (989)
8

>  <HBD_Count> (989)
4

>  <Num_RotatableBonds> (989)
20

$$$$
R-Ruxolitinib.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (990)
1791

>  <Formula> (990)
C17H18N6

>  <MolWeight> (990)
306.36502

>  <Item Name> (990)
Ruxolitinib (INCB018424)

>  <Catalog Number> (990)
S1378

>  <Synonyms> (990)
N/A

>  <Target> (990)
JAK

>  <Form> (990)
Free Base

>  <URL> (990)
http://www.selleckchem.com/products/INCB18424.html

>  <CAS Number> (990)
941678-49-5

>  <ALogP> (990)
2.88

>  <HBA_Count> (990)
3

>  <HBD_Count> (990)
1

>  <Num_RotatableBonds> (990)
4

$$$$
Temsirolimus.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (991)
1792

>  <Formula> (991)
C56H87NO16

>  <MolWeight> (991)
1030.28708

>  <Item Name> (991)
Temsirolimus (CCI-779, NSC 683864)

>  <Catalog Number> (991)
S1044

>  <Synonyms> (991)
N/A

>  <Target> (991)
mTOR

>  <Form> (991)
Free Base

>  <URL> (991)
http://www.selleckchem.com/products/Temsirolimus.html

>  <CAS Number> (991)
162635-04-3

>  <ALogP> (991)
6.039

>  <HBA_Count> (991)
12

>  <HBD_Count> (991)
3

>  <Num_RotatableBonds> (991)
11

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/03021816032D

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>  <Formula> (992)
C15H22N2O3

>  <MolWeight> (992)
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>  <Item Name> (992)
Santacruzamate A (CAY10683)

>  <Catalog Number> (992)
S7595

>  <Synonyms> (992)
N/A

>  <Target> (992)
HDAC

>  <Form> (992)
Free Base

>  <URL> (992)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

>  <CAS Number> (992)
1477949-42-0

>  <ALogP> (992)
1.899

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3

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2

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9

$$$$
6H05.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (993)
1794

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C22H31ClF3N3O4S3

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>  <Synonyms> (993)
N/A

>  <Target> (993)
Rho

>  <Form> (993)
triflouroacetate

>  <URL> (993)
http://www.selleckchem.com/products/6h05.html

>  <CAS Number> (993)
No

>  <ALogP> (993)
1.174

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3

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1

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12

$$$$
ARQ 621.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (994)
1795

>  <Formula> (994)
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>  <MolWeight> (994)
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>  <Item Name> (994)
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>  <Catalog Number> (994)
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>  <Synonyms> (994)
N/A

>  <Target> (994)
Kinesin

>  <Form> (994)
Free Base

>  <URL> (994)
http://www.selleckchem.com/products/arq-621.html

>  <CAS Number> (994)
1095253-39-6

>  <ALogP> (994)
5.98

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3

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2

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$$$$
ESI-09.cdx
csChFnd80/03021816032D

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cAMP

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Free Base

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263707-16-0

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>  <Num_RotatableBonds> (995)
5

$$$$
INCB024360.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (996)
1797

>  <Formula> (996)
C9H7ClFN5O2

>  <MolWeight> (996)
271.6355832

>  <Item Name> (996)
INCB024360 analogue

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S7587

>  <Synonyms> (996)
N/A

>  <Target> (996)
IDO

>  <Form> (996)
Free Base

>  <URL> (996)
http://www.selleckchem.com/products/incb024360.html

>  <CAS Number> (996)
914471-09-3

>  <ALogP> (996)
1.577

>  <HBA_Count> (996)
4

>  <HBD_Count> (996)
2

>  <Num_RotatableBonds> (996)
3

$$$$
GNE-9605.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (997)
1798

>  <Formula> (997)
C17H20ClF4N7O

>  <MolWeight> (997)
449.8336128

>  <Item Name> (997)
GNE-9605

>  <Catalog Number> (997)
S7368

>  <Synonyms> (997)
N/A

>  <Target> (997)
LRRK2

>  <Form> (997)
Free Base

>  <URL> (997)
http://www.selleckchem.com/products/gne-9605.html

>  <CAS Number> (997)
1536200-31-3

>  <ALogP> (997)
2.715

>  <HBA_Count> (997)
4

>  <HBD_Count> (997)
2

>  <Num_RotatableBonds> (997)
6

$$$$
filgotinib.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (998)
1799

>  <Formula> (998)
C21H23N5O3S

>  <MolWeight> (998)
425.50402

>  <Item Name> (998)
Filgotinib£¨GLPG0643)

>  <Catalog Number> (998)
S7605

>  <Synonyms> (998)
N/A

>  <Target> (998)
JAK

>  <Form> (998)
Free Base

>  <URL> (998)
http://www.selleckchem.com/products/filgotinib.html

>  <CAS Number> (998)
1206161-97-8

>  <ALogP> (998)
2.461

>  <HBA_Count> (998)
5

>  <HBD_Count> (998)
1

>  <Num_RotatableBonds> (998)
5

$$$$
Mupirocin .cdx
csChFnd80/03021816032D

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>  <Mol_ID> (999)
1800

>  <Formula> (999)
C26H44O9

>  <MolWeight> (999)
500.62216

>  <Item Name> (999)
Mupirocin

>  <Catalog Number> (999)
S4297

>  <Synonyms> (999)
N/A

>  <Target> (999)
DNA/RNA Synthesis

>  <Form> (999)
Free Base

>  <URL> (999)
http://www.selleckchem.com/products/mupirocin.html

>  <CAS Number> (999)
12650-69-0

>  <ALogP> (999)
2.739

>  <HBA_Count> (999)
5

>  <HBD_Count> (999)
3

>  <Num_RotatableBonds> (999)
17

$$$$
PFI-3.cdx
csChFnd80/03021816032D

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$$$$
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csChFnd80/03021816032D

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IAP

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$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/03021816032D

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Rho

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$$$$
Tasquinimod .cdx
csChFnd80/03021816032D

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$$$$
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M  END
>  <Mol_ID> (1,004)
1807

>  <Formula> (1,004)
C23H13Cl2N3O2

>  <MolWeight> (1,004)
434.27422

>  <Item Name> (1,004)
AGK2

>  <Catalog Number> (1,004)
S7577

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Sirtuin

>  <Form> (1,004)
Free Base

>  <URL> (1,004)
http://www.selleckchem.com/products/agk2.html

>  <CAS Number> (1,004)
304896-28-4

>  <ALogP> (1,004)
5.641

>  <HBA_Count> (1,004)
3

>  <HBD_Count> (1,004)
1

>  <Num_RotatableBonds> (1,004)
4

$$$$
Anacardic Acid.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,005)
1808

>  <Formula> (1,005)
C22H36O3

>  <MolWeight> (1,005)
348.51944

>  <Item Name> (1,005)
Anacardic Acid

>  <Catalog Number> (1,005)
S7582

>  <Synonyms> (1,005)
6-pentadecylsalicylic Acid

>  <Target> (1,005)
Histone Acetyltransferase

>  <Form> (1,005)
Free Base

>  <URL> (1,005)
http://www.selleckchem.com/products/anacardic-acid.html

>  <CAS Number> (1,005)
16611-84-0

>  <ALogP> (1,005)
8.09

>  <HBA_Count> (1,005)
1

>  <HBD_Count> (1,005)
1

>  <Num_RotatableBonds> (1,005)
15

$$$$
GNF5837.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,006)
1811

>  <Formula> (1,006)
C28H21F4N5O2

>  <MolWeight> (1,006)
535.4922528

>  <Item Name> (1,006)
GNF-5837

>  <Catalog Number> (1,006)
S7519

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
Trk receptor

>  <Form> (1,006)
Free Base

>  <URL> (1,006)
http://www.selleckchem.com/products/gnf-5837.html

>  <CAS Number> (1,006)
1033769-28-6

>  <ALogP> (1,006)
5.993

>  <HBA_Count> (1,006)
2

>  <HBD_Count> (1,006)
5

>  <Num_RotatableBonds> (1,006)
6

$$$$
PD128907.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,007)
1812

>  <Formula> (1,007)
C14H20ClNO3

>  <MolWeight> (1,007)
285.7665

>  <Item Name> (1,007)
PD128907 HCl

>  <Catalog Number> (1,007)
S2168

>  <Synonyms> (1,007)
PD128907

>  <Target> (1,007)
Dopamine Receptor

>  <Form> (1,007)
Hydrochloride 

>  <URL> (1,007)
http://www.selleckchem.com/products/PD-128907.html

>  <CAS Number> (1,007)
112960-16-4

>  <ALogP> (1,007)
2.463

>  <HBA_Count> (1,007)
2

>  <HBD_Count> (1,007)
1

>  <Num_RotatableBonds> (1,007)
2

$$$$
WS6 .cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,025)
1833

>  <Formula> (1,025)
C20H16N2OS

>  <MolWeight> (1,025)
332.41884

>  <Item Name> (1,025)
JNK inhibitor IX

>  <Catalog Number> (1,025)
S7508

>  <Synonyms> (1,025)
TCS JNK 5a

>  <Target> (1,025)
JNK

>  <Form> (1,025)
Free Base

>  <URL> (1,025)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

>  <CAS Number> (1,025)
312917-14-9

>  <ALogP> (1,025)
4.571

>  <HBA_Count> (1,025)
1

>  <HBD_Count> (1,025)
1

>  <Num_RotatableBonds> (1,025)
2

$$$$
Nutlin-3a.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,026)
1834

>  <Formula> (1,026)
C30H30Cl2N4O4

>  <MolWeight> (1,026)
581.4896

>  <Item Name> (1,026)
Nutlin-3a

>  <Catalog Number> (1,026)
S8059

>  <Synonyms> (1,026)
(-)-Nutlin-3

>  <Target> (1,026)
Mdm2

>  <Form> (1,026)
Free Base

>  <URL> (1,026)
http://www.selleckchem.com/products/nutlin-3a.html

>  <CAS Number> (1,026)
675576-98-4

>  <ALogP> (1,026)
5.434

>  <HBA_Count> (1,026)
5

>  <HBD_Count> (1,026)
1

>  <Num_RotatableBonds> (1,026)
6

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/03021816032D

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    6.0622    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> (1,027)
1837

>  <Formula> (1,027)
C18H29ClN2O

>  <MolWeight> (1,027)
324.88866

>  <Item Name> (1,027)
Levobupivacaine HCl

>  <Catalog Number> (1,027)
S4061

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
Sodium Channel

>  <Form> (1,027)
Hydrochloride

>  <URL> (1,027)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

>  <CAS Number> (1,027)
27262-48-2

>  <ALogP> (1,027)
4.692

>  <HBA_Count> (1,027)
1

>  <HBD_Count> (1,027)
1

>  <Num_RotatableBonds> (1,027)
5

$$$$
WS3.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,028)
1838

>  <Formula> (1,028)
C28H30F3N7O3

>  <MolWeight> (1,028)
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>  <Item Name> (1,028)
WS3

>  <Catalog Number> (1,028)
S7441

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
I¦ÊB/IKK

>  <Form> (1,028)
Free Base

>  <URL> (1,028)
http://www.selleckchem.com/products/ws3.html

>  <CAS Number> (1,028)
1421227-52-2

>  <ALogP> (1,028)
4.234

>  <HBA_Count> (1,028)
5

>  <HBD_Count> (1,028)
3

>  <Num_RotatableBonds> (1,028)
9

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/03021816032D

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521937-07-5

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COX

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M  END
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C48H58N6Na3O8R+3

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RAAS

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$$$$
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ALK

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>  <Target> (1,036)
JNK

>  <Form> (1,036)
Free Base

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http://www.selleckchem.com/products/dtp3.html

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no

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$$$$
UNC0631.cdx
csChFnd80/03021816032D

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>  <Formula> (1,037)
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>  <MolWeight> (1,037)
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>  <Item Name> (1,037)
UNC0631

>  <Catalog Number> (1,037)
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>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Histone Methyltransferase

>  <Form> (1,037)
Free Base

>  <URL> (1,037)
http://www.selleckchem.com/products/unc0631.html

>  <CAS Number> (1,037)
1320288-19-4

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6.55

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1

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12

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/03021816032D

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>  <Formula> (1,038)
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>  <Item Name> (1,038)
Ledipasvir (GS5885)

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>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
HCV Protease

>  <Form> (1,038)
Free Base

>  <URL> (1,038)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

>  <CAS Number> (1,038)
1256388-51-8

>  <ALogP> (1,038)
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12

$$$$
KPT-335.cdx
csChFnd80/03021816032D

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csChFnd80/03021816032D

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csChFnd80/03021816032D

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DNA/RNA Synthesis

>  <Form> (1,056)
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http://www.selleckchem.com/products/bmh-21.html

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896705-16-1

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$$$$
PND-1186 (VS-471).cdx
csChFnd80/03021816032D

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>  <Formula> (1,057)
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>  <Synonyms> (1,057)
SR-2156

>  <Target> (1,057)
FAK

>  <Form> (1,057)
Free Base

>  <URL> (1,057)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

>  <CAS Number> (1,057)
1061353-68-1

>  <ALogP> (1,057)
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$$$$
Defactinib.cdx
csChFnd80/03021816032D

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>  <Formula> (1,058)
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>  <MolWeight> (1,058)
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>  <Item Name> (1,058)
Defactinib (VS-6063, PF-04554878)

>  <Catalog Number> (1,058)
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>  <Synonyms> (1,058)
VS-6063, PF-04554878

>  <Target> (1,058)
FAK

>  <Form> (1,058)
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>  <URL> (1,058)
http://www.selleckchem.com/products/defactinib.html

>  <CAS Number> (1,058)
1073154-85-4

>  <ALogP> (1,058)
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$$$$
TAI-1.cdx
csChFnd80/03021816032D

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C27H31FN6OS

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PI-3065

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S7623

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N/A

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PI3K

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Free Base

>  <URL> (1,071)
http://www.selleckchem.com/products/pi-3065.html

>  <CAS Number> (1,071)
955977-50-1

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4.778

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1

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6

$$$$
FTI 277 HCl.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,072)
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>  <Formula> (1,072)
C22H30ClN3O3S2

>  <MolWeight> (1,072)
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FTI 277 HCl

>  <Catalog Number> (1,072)
S7465

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
Transferase

>  <Form> (1,072)
hydrochloride salt

>  <URL> (1,072)
http://www.selleckchem.com/products/fti-277-hcl.html

>  <CAS Number> (1,072)
180977-34-8

>  <ALogP> (1,072)
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12

$$$$
GKT137831.cdx
csChFnd80/03021816032D

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GKT137831

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>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
NADPH oxidase

>  <Form> (1,073)
Free Base

>  <URL> (1,073)
http://www.selleckchem.com/products/gkt137831.html

>  <CAS Number> (1,073)
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$$$$
SBE 13 hydrochloride.cdx
csChFnd80/03021816032D

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Histone Methyltransferase

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$$$$
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csChFnd80/03021816032D

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$$$$
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M  END
>  <Mol_ID> (1,112)
1933

>  <Formula> (1,112)
C26H24F3N7O3S

>  <MolWeight> (1,112)
571.5740696

>  <Item Name> (1,112)
CB-839

>  <Catalog Number> (1,112)
S7655

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Glutaminase

>  <Form> (1,112)
Free Base

>  <URL> (1,112)
http://www.selleckchem.com/products/cb-839.html

>  <CAS Number> (1,112)
1439399-58-2

>  <ALogP> (1,112)
5.597

>  <HBA_Count> (1,112)
8

>  <HBD_Count> (1,112)
2

>  <Num_RotatableBonds> (1,112)
13

$$$$
LDN-214117.cdx
csChFnd80/03021816032D

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  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,113)
1934

>  <Formula> (1,113)
C25H29N3O3

>  <MolWeight> (1,113)
419.51606

>  <Item Name> (1,113)
LDN-214117

>  <Catalog Number> (1,113)
S7627

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
TGF-beta/Smad

>  <Form> (1,113)
Free Base

>  <URL> (1,113)
http://www.selleckchem.com/products/ldn-214117.html

>  <CAS Number> (1,113)
1627503-67-6

>  <ALogP> (1,113)
3.533

>  <HBA_Count> (1,113)
4

>  <HBD_Count> (1,113)
1

>  <Num_RotatableBonds> (1,113)
6

$$$$
Purvalanol A.cdx
csChFnd80/03021816032D

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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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    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,114)
1936

>  <Formula> (1,114)
C19H25ClN6O

>  <MolWeight> (1,114)
388.8944

>  <Item Name> (1,114)
Purvalanol A

>  <Catalog Number> (1,114)
S7793

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
CDK

>  <Form> (1,114)
Free Base

>  <URL> (1,114)
http://www.selleckchem.com/products/purvalanol-a.html

>  <CAS Number> (1,114)
212844-53-6

>  <ALogP> (1,114)
4.462

>  <HBA_Count> (1,114)
3

>  <HBD_Count> (1,114)
3

>  <Num_RotatableBonds> (1,114)
7

$$$$
AZD2932.cdx
csChFnd80/03021816032D

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 10  5  1  0  0  0  0
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 30 26  2  0  0  0  0
 29 31  1  0  0  0  0
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 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
1937

>  <Formula> (1,115)
C24H25N5O4

>  <MolWeight> (1,115)
447.4864

>  <Item Name> (1,115)
AZD2932

>  <Catalog Number> (1,115)
S7003

>  <Synonyms> (1,115)
N/A

>  <Target> (1,115)
PDGFR

>  <Form> (1,115)
Free Base

>  <URL> (1,115)
http://www.selleckchem.com/products/azd2932.html

>  <CAS Number> (1,115)
883986-34-3

>  <ALogP> (1,115)
3.65

>  <HBA_Count> (1,115)
7

>  <HBD_Count> (1,115)
1

>  <Num_RotatableBonds> (1,115)
8

$$$$
NU1025.cdx
csChFnd80/03021816032D

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$$$$
MHY1485.cdx
csChFnd80/03021816032D

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$$$$
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>  <Formula> (1,125)
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N/A

>  <Target> (1,125)
PI3K

>  <Form> (1,125)
Free Base

>  <URL> (1,125)
http://www.selleckchem.com/products/pilaralisib-xl147.html

>  <CAS Number> (1,125)
934526-89-3

>  <ALogP> (1,125)
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$$$$
AT7519 HCl.cdx
csChFnd80/03021816032D

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1949

>  <Formula> (1,126)
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>  <Item Name> (1,126)
AT7519 HCl

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>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
CDK

>  <Form> (1,126)
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>  <URL> (1,126)
http://www.selleckchem.com/products/at7519-hcl.html

>  <CAS Number> (1,126)
902135-91-5

>  <ALogP> (1,126)
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$$$$
VER155008.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,127)
1950

>  <Formula> (1,127)
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C07

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$$$$
ARRY-614.cdx
csChFnd80/03021816032D

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p38 MAPK

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>  <Target> (1,129)
Histone Demethylase

>  <Form> (1,129)
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>  <URL> (1,129)
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HDAC

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M  END
>  <Mol_ID> (1,132)
1956

>  <Formula> (1,132)
C20H15ClF3N5

>  <MolWeight> (1,132)
417.8148096

>  <Item Name> (1,132)
Pexidartinib (PLX3397)

>  <Catalog Number> (1,132)
S7818

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
CSF-1R

>  <Form> (1,132)
Free Base

>  <URL> (1,132)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

>  <CAS Number> (1,132)
1029044-16-3

>  <ALogP> (1,132)
4.811

>  <HBA_Count> (1,132)
3

>  <HBD_Count> (1,132)
2

>  <Num_RotatableBonds> (1,132)
6

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,133)
1957

>  <Formula> (1,133)
C21H21F3IN3O2

>  <MolWeight> (1,133)
531.3100196

>  <Item Name> (1,133)
Cobimetinib (GDC-0973, RG7420)

>  <Catalog Number> (1,133)
S8041

>  <Synonyms> (1,133)
XL518

>  <Target> (1,133)
MEK

>  <Form> (1,133)
Free Base

>  <URL> (1,133)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

>  <CAS Number> (1,133)
934660-93-2

>  <ALogP> (1,133)
3.701

>  <HBA_Count> (1,133)
1

>  <HBD_Count> (1,133)
2

>  <Num_RotatableBonds> (1,133)
4

$$$$
BVD-523.cdx
csChFnd80/03021816032D

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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,134)
1958

>  <Formula> (1,134)
C21H22Cl2N4O2

>  <MolWeight> (1,134)
433.33098

>  <Item Name> (1,134)
Ulixertinib (BVD-523, VRT752271)

>  <Catalog Number> (1,134)
S7854

>  <Synonyms> (1,134)
N/A

>  <Target> (1,134)
ERK

>  <Form> (1,134)
Free Base

>  <URL> (1,134)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

>  <CAS Number> (1,134)
869886-67-9

>  <ALogP> (1,134)
4.266

>  <HBA_Count> (1,134)
2

>  <HBD_Count> (1,134)
4

>  <Num_RotatableBonds> (1,134)
7

$$$$
Tenofovir alafenamide.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,135)
1959

>  <Formula> (1,135)
C21H29N6O5P

>  <MolWeight> (1,135)
476.465921

>  <Item Name> (1,135)
Tenofovir Alafenamide (GS-7340)

>  <Catalog Number> (1,135)
S7856

>  <Synonyms> (1,135)
N/A

>  <Target> (1,135)
Reverse Transcriptase

>  <Form> (1,135)
Free Base

>  <URL> (1,135)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

>  <CAS Number> (1,135)
379270-37-8

>  <ALogP> (1,135)
1.526

>  <HBA_Count> (1,135)
8

>  <HBD_Count> (1,135)
2

>  <Num_RotatableBonds> (1,135)
12

$$$$
BPTES.cdx
csChFnd80/03021816032D

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DNA/RNA Synthesis

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M  END
>  <Mol_ID> (1,140)
1967

>  <Formula> (1,140)
C29H28N4O2

>  <MolWeight> (1,140)
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>  <Item Name> (1,140)
BI-847325

>  <Catalog Number> (1,140)
S7843

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
MEK

>  <Form> (1,140)
Free Base

>  <URL> (1,140)
http://www.selleckchem.com/products/bi-847325.html

>  <CAS Number> (1,140)
1207293-36-4

>  <ALogP> (1,140)
4.041

>  <HBA_Count> (1,140)
2

>  <HBD_Count> (1,140)
3

>  <Num_RotatableBonds> (1,140)
8

$$$$
AZ5104.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,141)
1968

>  <Formula> (1,141)
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>  <MolWeight> (1,141)
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>  <Item Name> (1,141)
AZ5104

>  <Catalog Number> (1,141)
S7298

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
EGFR

>  <Form> (1,141)
Free Base

>  <URL> (1,141)
http://www.selleckchem.com/products/az5104.html

>  <CAS Number> (1,141)
1421373-98-9

>  <ALogP> (1,141)
4.465

>  <HBA_Count> (1,141)
4

>  <HBD_Count> (1,141)
3

>  <Num_RotatableBonds> (1,141)
10

$$$$
Xanthohumol.cdx
csChFnd80/03021816032D

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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (1,142)
1969

>  <Formula> (1,142)
C21H22O5

>  <MolWeight> (1,142)
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>  <Item Name> (1,142)
Xanthohumol

>  <Catalog Number> (1,142)
S7889

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
COX

>  <Form> (1,142)
Free Base

>  <URL> (1,142)
http://www.selleckchem.com/products/xanthohumol.html

>  <CAS Number> (1,142)
6754-58-1

>  <ALogP> (1,142)
4.816

>  <HBA_Count> (1,142)
2

>  <HBD_Count> (1,142)
3

>  <Num_RotatableBonds> (1,142)
6

$$$$
AZD3839.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,143)
1970

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>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
BACE

>  <Form> (1,143)
Free Base

>  <URL> (1,143)
http://www.selleckchem.com/products/azd3839.html

>  <CAS Number> (1,143)
1227163-84-9

>  <ALogP> (1,143)
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4

$$$$
LRRK2-IN-1.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,144)
1971

>  <Formula> (1,144)
C31H38N8O3

>  <MolWeight> (1,144)
570.68522

>  <Item Name> (1,144)
LRRK2-IN-1

>  <Catalog Number> (1,144)
S7584

>  <Synonyms> (1,144)
N/A

>  <Target> (1,144)
LRRK2

>  <Form> (1,144)
Free Base

>  <URL> (1,144)
http://www.selleckchem.com/products/lrrk2-in-1.html

>  <CAS Number> (1,144)
1234480-84-2

>  <ALogP> (1,144)
3.043

>  <HBA_Count> (1,144)
5

>  <HBD_Count> (1,144)
1

>  <Num_RotatableBonds> (1,144)
5

$$$$
LM-3632.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,145)
1972

>  <Formula> (1,145)
C31H45F6N9O12

>  <MolWeight> (1,145)
849.7325192

>  <Item Name> (1,145)
Cyclo(RGDyK)

>  <Catalog Number> (1,145)
S7844

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
Integrin

>  <Form> (1,145)
ditrifluoroacetic acid

>  <URL> (1,145)
http://www.selleckchem.com/products/cyclo-rgdyk.html

>  <CAS Number> (1,145)
250612-42-1

>  <ALogP> (1,145)
-3.67

>  <HBA_Count> (1,145)
8

>  <HBD_Count> (1,145)
10

>  <Num_RotatableBonds> (1,145)
14

$$$$
NPS-1034.cdx
csChFnd80/03021816032D

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   15.6613    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6222    5.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  6 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
 22 23  1  0  0  0  0
 20 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 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 29 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,146)
1973

>  <Formula> (1,146)
C31H23F2N5O3

>  <MolWeight> (1,146)
551.5428264

>  <Item Name> (1,146)
NPS-1034

>  <Catalog Number> (1,146)
S7669

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
c-Met

>  <Form> (1,146)
Free Base

>  <URL> (1,146)
http://www.selleckchem.com/products/nps-1034.html

>  <CAS Number> (1,146)
1221713-92-3

>  <ALogP> (1,146)
4.795

>  <HBA_Count> (1,146)
4

>  <HBD_Count> (1,146)
2

>  <Num_RotatableBonds> (1,146)
6

$$$$
KN-93 H3PO4.cdx
csChFnd80/03021816032D

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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,147)
1974

>  <Formula> (1,147)
C26H32ClN2O8PS

>  <MolWeight> (1,147)
599.032641

>  <Item Name> (1,147)
KN-93 Phosphate

>  <Catalog Number> (1,147)
S7423

>  <Synonyms> (1,147)
N/A

>  <Target> (1,147)
CaMK

>  <Form> (1,147)
Free Base

>  <URL> (1,147)
http://www.selleckchem.com/products/kn-93-phosphate.html

>  <CAS Number> (1,147)
1188890-41-6

>  <ALogP> (1,147)
4.288

>  <HBA_Count> (1,147)
3

>  <HBD_Count> (1,147)
1

>  <Num_RotatableBonds> (1,147)
11

$$$$
S4002.cdx
csChFnd80/03021816032D

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  3  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  6  0  0  0
 13 16  2  0  0  0  0
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 21 14  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,148)
1975

>  <Formula> (1,148)
C16H20F6N5O6P

>  <MolWeight> (1,148)
523.3240802

>  <Item Name> (1,148)
Sitagliptin phosphate monohydrate

>  <Catalog Number> (1,148)
S4002

>  <Synonyms> (1,148)
MK-0431

>  <Target> (1,148)
DPP-4

>  <Form> (1,148)
 phosphate &monohydrate

>  <URL> (1,148)
http://www.selleckchem.com/products/Sitagliptin.html

>  <CAS Number> (1,148)
654671-77-9

>  <ALogP> (1,148)
1.254

>  <HBA_Count> (1,148)
3

>  <HBD_Count> (1,148)
1

>  <Num_RotatableBonds> (1,148)
5

$$$$
Dyngo-4a.cdx
csChFnd80/03021816032D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  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
  8 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
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 17 24  1  0  0  0  0
 11 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,149)
1976

>  <Formula> (1,149)
C18H14N2O5

>  <MolWeight> (1,149)
338.31416

>  <Item Name> (1,149)
Dyngo-4a

>  <Catalog Number> (1,149)
S7163

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
Dynamin

>  <Form> (1,149)
Free Base

>  <URL> (1,149)
http://www.selleckchem.com/products/dyngo-4a.html

>  <CAS Number> (1,149)
1256493-34-1

>  <ALogP> (1,149)
2.623

>  <HBA_Count> (1,149)
2

>  <HBD_Count> (1,149)
5

>  <Num_RotatableBonds> (1,149)
3

$$$$
AMI-1.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,150)
1977

>  <Formula> (1,150)
C21H14N2Na2O9S2

>  <MolWeight> (1,150)
548.4534

>  <Item Name> (1,150)
AMI-1

>  <Catalog Number> (1,150)
S7884

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
Histone Methyltransferase

>  <Form> (1,150)
disodium salt

>  <URL> (1,150)
http://www.selleckchem.com/products/ami-1.html

>  <CAS Number> (1,150)
20324-87-2

>  <ALogP> (1,150)
2.703

>  <HBA_Count> (1,150)
3

>  <HBD_Count> (1,150)
4

>  <Num_RotatableBonds> (1,150)
6

$$$$
GDC0623.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,151)
1978

>  <Formula> (1,151)
C16H14FIN4O3

>  <MolWeight> (1,151)
456.2102332

>  <Item Name> (1,151)
GDC-0623

>  <Catalog Number> (1,151)
S7553

>  <Synonyms> (1,151)
G-868

>  <Target> (1,151)
MEK

>  <Form> (1,151)
Free Base

>  <URL> (1,151)
http://www.selleckchem.com/products/gdc-0623.html

>  <CAS Number> (1,151)
1168091-68-6

>  <ALogP> (1,151)
2.284

>  <HBA_Count> (1,151)
3

>  <HBD_Count> (1,151)
3

>  <Num_RotatableBonds> (1,151)
6

$$$$
G007-LK.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,152)
1979

>  <Formula> (1,152)
C25H16ClN7O3S

>  <MolWeight> (1,152)
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>  <Item Name> (1,152)
G007-LK

>  <Catalog Number> (1,152)
S7239

>  <Synonyms> (1,152)
N/A

>  <Target> (1,152)
PARP

>  <Form> (1,152)
Free Base

>  <URL> (1,152)
http://www.selleckchem.com/products/g007-lk.html

>  <CAS Number> (1,152)
1380672-07-0

>  <ALogP> (1,152)
4.347

>  <HBA_Count> (1,152)
8

>  <HBD_Count> (1,152)
0

>  <Num_RotatableBonds> (1,152)
6

$$$$
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csChFnd80/03021816032D

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 13  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,153)
1980

>  <Formula> (1,153)
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>  <MolWeight> (1,153)
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>  <Item Name> (1,153)
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>  <Catalog Number> (1,153)
S7675

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
PI3K

>  <Form> (1,153)
Free Base

>  <URL> (1,153)
http://www.selleckchem.com/products/pf-4989216.html

>  <CAS Number> (1,153)
1276553-09-3

>  <ALogP> (1,153)
2.924

>  <HBA_Count> (1,153)
3

>  <HBD_Count> (1,153)
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>  <Num_RotatableBonds> (1,153)
3

$$$$
AZD8186.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,154)
1981

>  <Formula> (1,154)
C24H25F2N3O4

>  <MolWeight> (1,154)
457.4698064

>  <Item Name> (1,154)
AZD8186

>  <Catalog Number> (1,154)
S7694

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (1,154)
Free Base

>  <URL> (1,154)
http://www.selleckchem.com/products/azd8186.html

>  <CAS Number> (1,154)
1627494-13-6

>  <ALogP> (1,154)
3.418

>  <HBA_Count> (1,154)
4

>  <HBD_Count> (1,154)
1

>  <Num_RotatableBonds> (1,154)
5

$$$$
RTA 408.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,155)
1988

>  <Formula> (1,155)
C33H44F2N2O3

>  <MolWeight> (1,155)
554.7108664

>  <Item Name> (1,155)
Omaveloxolone (RTA-408)

>  <Catalog Number> (1,155)
S7672

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
NF-¦ÊB

>  <Form> (1,155)
Free Base

>  <URL> (1,155)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

>  <CAS Number> (1,155)
1474034-05-3

>  <ALogP> (1,155)
5.339

>  <HBA_Count> (1,155)
3

>  <HBD_Count> (1,155)
1

>  <Num_RotatableBonds> (1,155)
2

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,156)
1990

>  <Formula> (1,156)
C11H13BrFN7O4S

>  <MolWeight> (1,156)
438.2328232

>  <Item Name> (1,156)
Epacadostat (INCB024360)

>  <Catalog Number> (1,156)
S7910

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
IDO

>  <Form> (1,156)
Free Base

>  <URL> (1,156)
http://www.selleckchem.com/products/epacadostat-incb024360.html

>  <CAS Number> (1,156)
1204669-58-8

>  <ALogP> (1,156)
0.378

>  <HBA_Count> (1,156)
6

>  <HBD_Count> (1,156)
4

>  <Num_RotatableBonds> (1,156)
8

$$$$
TH287.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,157)
1992

>  <Formula> (1,157)
C11H10Cl2N4

>  <MolWeight> (1,157)
269.1299

>  <Item Name> (1,157)
TH287

>  <Catalog Number> (1,157)
S7631

>  <Synonyms> (1,157)
N/A

>  <Target> (1,157)
MTH1

>  <Form> (1,157)
Free Base

>  <URL> (1,157)
http://www.selleckchem.com/products/th287.html

>  <CAS Number> (1,157)
1609960-30-6

>  <ALogP> (1,157)
3.449

>  <HBA_Count> (1,157)
2

>  <HBD_Count> (1,157)
2

>  <Num_RotatableBonds> (1,157)
2

$$$$
GSK503.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,158)
1994

>  <Formula> (1,158)
C31H38N6O2

>  <MolWeight> (1,158)
526.67242

>  <Item Name> (1,158)
GSK503

>  <Catalog Number> (1,158)
S7804

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
Histone Methyltransferase

>  <Form> (1,158)
Free Base

>  <URL> (1,158)
http://www.selleckchem.com/products/gsk503.html

>  <CAS Number> (1,158)
1346572-63-1

>  <ALogP> (1,158)
4.126

>  <HBA_Count> (1,158)
3

>  <HBD_Count> (1,158)
2

>  <Num_RotatableBonds> (1,158)
6

$$$$
FLLL32.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,159)
1996

>  <Formula> (1,159)
C28H32O6

>  <MolWeight> (1,159)
464.55008

>  <Item Name> (1,159)
FLLL32

>  <Catalog Number> (1,159)
S7259

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
JAK

>  <Form> (1,159)
Free Base

>  <URL> (1,159)
http://www.selleckchem.com/products/flll32.html

>  <CAS Number> (1,159)
1226895-15-3

>  <ALogP> (1,159)
5.882

>  <HBA_Count> (1,159)
6

>  <HBD_Count> (1,159)
0

>  <Num_RotatableBonds> (1,159)
10

$$$$
Bromodeoxyuridine.cdx
csChFnd80/03021816032D

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M  CFW   0 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,160)
1997

>  <Formula> (1,160)
C9H11BrN2O5

>  <MolWeight> (1,160)
307.09804

>  <Item Name> (1,160)
Bromodeoxyuridine (BrdU)

>  <Catalog Number> (1,160)
S7918

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
DNA/RNA Synthesis

>  <Form> (1,160)
Free Base

>  <URL> (1,160)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

>  <CAS Number> (1,160)
59-14-3

>  <ALogP> (1,160)
-1.232

>  <HBA_Count> (1,160)
3

>  <HBD_Count> (1,160)
3

>  <Num_RotatableBonds> (1,160)
2

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,161)
1999

>  <Formula> (1,161)
C24H28N8O2

>  <MolWeight> (1,161)
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>  <Item Name> (1,161)
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>  <Catalog Number> (1,161)
S7103

>  <Synonyms> (1,161)
RG7604

>  <Target> (1,161)
PI3K

>  <Form> (1,161)
Free Base

>  <URL> (1,161)
http://www.selleckchem.com/products/gdc-0032.html

>  <CAS Number> (1,161)
1282512-48-4

>  <ALogP> (1,161)
2.47

>  <HBA_Count> (1,161)
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>  <HBD_Count> (1,161)
1

>  <Num_RotatableBonds> (1,161)
5

$$$$
CPI-360.cdx
csChFnd80/03021816032D

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2000

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CPI-360

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S7656

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N/A

>  <Target> (1,162)
Histone Methyltransferase

>  <Form> (1,162)
Free Base

>  <URL> (1,162)
http://www.selleckchem.com/products/cpi-360.html

>  <CAS Number> (1,162)
1802175-06-9

>  <ALogP> (1,162)
2.071

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4

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6

$$$$
ONO-4059.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,163)
2001

>  <Formula> (1,163)
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>  <MolWeight> (1,163)
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>  <Item Name> (1,163)
ONO-4059

>  <Catalog Number> (1,163)
S7877

>  <Synonyms> (1,163)
ONO-WG-307

>  <Target> (1,163)
BTK

>  <Form> (1,163)
Free Base

>  <URL> (1,163)
http://www.selleckchem.com/products/ono-4059.html

>  <CAS Number> (1,163)
1351635-67-0

>  <ALogP> (1,163)
3.38

>  <HBA_Count> (1,163)
5

>  <HBD_Count> (1,163)
1

>  <Num_RotatableBonds> (1,163)
5

$$$$
Vidofludimus .cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,164)
2006

>  <Formula> (1,164)
C20H18FNO4

>  <MolWeight> (1,164)
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>  <Item Name> (1,164)
Vidofludimus

>  <Catalog Number> (1,164)
S7262

>  <Synonyms> (1,164)
SC12267, 4SC-101

>  <Target> (1,164)
Dehydrogenase

>  <Form> (1,164)
Free Base

>  <URL> (1,164)
http://www.selleckchem.com/products/vidofludimus.html

>  <CAS Number> (1,164)
717824-30-1

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3.878

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3

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1

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5

$$$$
PF-03084014.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,165)
2007

>  <Formula> (1,165)
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>  <MolWeight> (1,165)
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PF-03084014 (PF-3084014)

>  <Catalog Number> (1,165)
S8018

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
Gamma-secretase

>  <Form> (1,165)
Free Base

>  <URL> (1,165)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

>  <CAS Number> (1,165)
1290543-63-3

>  <ALogP> (1,165)
5.042

>  <HBA_Count> (1,165)
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>  <HBD_Count> (1,165)
3

>  <Num_RotatableBonds> (1,165)
11

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,166)
2008

>  <Formula> (1,166)
C25H29N3O3

>  <MolWeight> (1,166)
419.51606

>  <Item Name> (1,166)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Catalog Number> (1,166)
S7912

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
PD-1/PD-L1

>  <Form> (1,166)
Free Base

>  <URL> (1,166)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

>  <CAS Number> (1,166)
1675203-84-5

>  <ALogP> (1,166)
4.043

>  <HBA_Count> (1,166)
4

>  <HBD_Count> (1,166)
2

>  <Num_RotatableBonds> (1,166)
10

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,167)
2009

>  <Formula> (1,167)
C24H16F3NO4

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>  <Item Name> (1,167)
Tiplaxtinin (PAI-039)

>  <Catalog Number> (1,167)
S7922

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
Others

>  <Form> (1,167)
Free Base

>  <URL> (1,167)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

>  <CAS Number> (1,167)
393105-53-8

>  <ALogP> (1,167)
7.066

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3

>  <HBD_Count> (1,167)
0

>  <Num_RotatableBonds> (1,167)
7

$$$$
GSK2801.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,168)
2010

>  <Formula> (1,168)
C20H21NO4S

>  <MolWeight> (1,168)
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>  <Item Name> (1,168)
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>  <Catalog Number> (1,168)
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>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
Epigenetic Reader Domain

>  <Form> (1,168)
Free Base

>  <URL> (1,168)
http://www.selleckchem.com/products/gsk2801.html

>  <CAS Number> (1,168)
1619994-68-1

>  <ALogP> (1,168)
3.594

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4

>  <HBD_Count> (1,168)
0

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6

$$$$
SBI-0206965.cdx
csChFnd80/03021816032D

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no

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p38 MAPK

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Free Base

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AZD6738.cdx
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N/A

>  <Target> (1,171)
ATM/ATR

>  <Form> (1,171)
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>  <URL> (1,171)
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>  <CAS Number> (1,171)
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SU5402.cdx
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VEGFR

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>  <Synonyms> (1,174)
N/A

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Proteasome

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Free Base

>  <URL> (1,174)
http://www.selleckchem.com/products/vr23.html

>  <CAS Number> (1,174)
1624602-30-7

>  <ALogP> (1,174)
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>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
TAM Receptor

>  <Form> (1,175)
hydrochloride salt

>  <URL> (1,175)
http://www.selleckchem.com/products/unc-2025.html

>  <CAS Number> (1,175)
1429881-91-3

>  <ALogP> (1,175)
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>  <Formula> (1,176)
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Quisinostat (JNJ-26481585) 2HCl

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N/A

>  <Target> (1,176)
HDAC

>  <Form> (1,176)
Dihydrochloride

>  <URL> (1,176)
http://www.selleckchem.com/products/JNJ-26481585.html

>  <CAS Number> (1,176)
875320-31-3

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C15H24Cl2N2

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ORY-1001 (RG-6016) 2HCl

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S7795

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Histone Demethylase

>  <Form> (1,200)
Dihydrochloride

>  <URL> (1,200)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

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1431326-61-2

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$$$$
TH-302.cdx
csChFnd80/03021816032D

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C9H16Br2N5O4P

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TH-302
TH-302

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S2757

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N/A

>  <Target> (1,201)
Others

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free base

>  <URL> (1,201)
http://selleckchem.com/products/th-302.html

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918633-87-1

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$$$$
CHIR-99021.cdx
csChFnd80/03021816032D

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C22H18Cl2N8

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CHIR-99021

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CT99021

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GSK-3

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free base

>  <URL> (1,202)
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$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/03021816032D

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>  <Formula> (1,203)
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Ticlopidine hydrochloride

>  <Catalog Number> (1,203)
S1984

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
P2 Receptor

>  <Form> (1,203)
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>  <URL> (1,203)
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53885-35-1

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$$$$
Disodium Cromoglycate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,204)
2060

>  <Formula> (1,204)
C23H14Na2O11

>  <MolWeight> (1,204)
512.3302

>  <Item Name> (1,204)
Disodium Cromoglycate

>  <Catalog Number> (1,204)
S1911

>  <Synonyms> (1,204)
Gynazole

>  <Target> (1,204)
Calcium Channel

>  <Form> (1,204)
Disodium Salt

>  <URL> (1,204)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

>  <CAS Number> (1,204)
15826-37-6

>  <ALogP> (1,204)
-1.178

>  <HBA_Count> (1,204)
6

>  <HBD_Count> (1,204)
1

>  <Num_RotatableBonds> (1,204)
8

$$$$
Tranexamic acid.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,205)
2061

>  <Formula> (1,205)
C8H15NO2

>  <MolWeight> (1,205)
157.2102

>  <Item Name> (1,205)
Tranexamic acid (Transamin)

>  <Catalog Number> (1,205)
S1875

>  <Synonyms> (1,205)
Cyklokapron

>  <Form> (1,205)
Free Base

>  <URL> (1,205)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

>  <CAS Number> (1,205)
1197-18-8

>  <ALogP> (1,205)
-1.753

>  <HBA_Count> (1,205)
1

>  <HBD_Count> (1,205)
1

>  <Num_RotatableBonds> (1,205)
2

$$$$
Flubendazole.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,206)
2062

>  <Formula> (1,206)
C16H12FN3O3

>  <MolWeight> (1,206)
313.2831832

>  <Item Name> (1,206)
Flubendazole (Flutelmium)

>  <Catalog Number> (1,206)
S1837

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
Others

>  <Form> (1,206)
Free Base

>  <URL> (1,206)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

>  <CAS Number> (1,206)
31430-15-6

>  <ALogP> (1,206)
3.26

>  <HBA_Count> (1,206)
4

>  <HBD_Count> (1,206)
2

>  <Num_RotatableBonds> (1,206)
4

$$$$
NADIDE.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,207)
2063

>  <Formula> (1,207)
C21H27N7O14P2

>  <MolWeight> (1,207)
663.425102

>  <Item Name> (1,207)
NAD+

>  <Catalog Number> (1,207)
S2518

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
Others

>  <Form> (1,207)
Free Base

>  <URL> (1,207)
http://www.selleckchem.com/products/nad.html

>  <CAS Number> (1,207)
53-84-9

>  <ALogP> (1,207)
-4.524

>  <HBA_Count> (1,207)
9

>  <HBD_Count> (1,207)
6

>  <Num_RotatableBonds> (1,207)
11

$$$$
Streptomycin sulfate.cdx
csChFnd80/03021816032D

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$$$$
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Deforolimus (MK-8669) 

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AP23573, MK-8669

>  <Target> (1,210)
mTOR

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Free Base

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$$$$
Etidronate.cdx
csChFnd80/03021816032D

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>  <Formula> (1,211)
C2H8O7P2

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Etidronate (Didronel)

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S1857

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N/A

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phosphatase

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Free Base

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http://www.selleckchem.com/products/etidronate-didronel.html

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2809-21-4

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-0.701

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2

$$$$
OMNISCAN (gadodiamide).cdx
csChFnd80/03021816032D

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>  <Formula> (1,212)
C16H28GdN5O9

>  <MolWeight> (1,212)
591.67162

>  <Item Name> (1,212)
Gadodiamide Hydrate

>  <Catalog Number> (1,212)
S1751

>  <Synonyms> (1,212)
Omniscan

>  <Target> (1,212)
Others

>  <Form> (1,212)
Hydrate

>  <URL> (1,212)
http://www.selleckchem.com/products/Gadodiamide(Omniscan).html

>  <CAS Number> (1,212)
122795-43-1

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16

$$$$
Anacetrapib.cdx
csChFnd80/03021816032D

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>  <Formula> (1,213)
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>  <MolWeight> (1,213)
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>  <Item Name> (1,213)
Anacetrapib (MK-0859)

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N/A

>  <Target> (1,213)
CETP

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>  <CAS Number> (1,213)
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$$$$
MK-8245.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,214)
2070

>  <Formula> (1,214)
C17H16BrFN6O4

>  <MolWeight> (1,214)
467.2491432

>  <Item Name> (1,214)
MK-8245

>  <Catalog Number> (1,214)
S1158

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
Dehydrogenase

>  <Form> (1,214)
Free Base

>  <URL> (1,214)
http://www.selleckchem.com/products/mk-8245.html

>  <CAS Number> (1,214)
1030612-90-8

>  <ALogP> (1,214)
2.991

>  <HBA_Count> (1,214)
7

>  <HBD_Count> (1,214)
0

>  <Num_RotatableBonds> (1,214)
6

$$$$
Leucovorin Calcium.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,215)
2073

>  <Formula> (1,215)
C20H31CaN7O12

>  <MolWeight> (1,215)
601.57784

>  <Item Name> (1,215)
Leucovorin Calcium Pentahydrate

>  <Catalog Number> (1,215)
S1236

>  <Synonyms> (1,215)
Calcium, Calcium Folinatc, Citrovorum Factor

>  <Target> (1,215)
Others

>  <Form> (1,215)
Calcium salt & 5hydrate

>  <URL> (1,215)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

>  <CAS Number> (1,215)
6035-45-6

>  <ALogP> (1,215)
-5.597

>  <HBA_Count> (1,215)
4

>  <HBD_Count> (1,215)
5

>  <Num_RotatableBonds> (1,215)
9

$$$$
Ibandronate sodium.cdx
csChFnd80/03021816032D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,216)
2074

>  <Formula> (1,216)
C9H25NNaO8P2

>  <MolWeight> (1,216)
360.233992

>  <Item Name> (1,216)
Ibandronate sodium

>  <Catalog Number> (1,216)
S3148

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
Others

>  <Form> (1,216)
Sodium

>  <URL> (1,216)
http://www.selleckchem.com/products/ibandronate-sodium.html

>  <CAS Number> (1,216)
138926-19-9

>  <ALogP> (1,216)
0.477

>  <HBA_Count> (1,216)
0

>  <HBD_Count> (1,216)
0

>  <Num_RotatableBonds> (1,216)
9

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,217)
2075

>  <Formula> (1,217)
C6H15ClN4O2

>  <MolWeight> (1,217)
210.6619

>  <Item Name> (1,217)
L-Arginine HCl

>  <Catalog Number> (1,217)
S3174

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
NOS

>  <Form> (1,217)
HCl

>  <URL> (1,217)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

>  <CAS Number> (1,217)
1119-34-2

>  <ALogP> (1,217)
-3.449

>  <HBA_Count> (1,217)
1

>  <HBD_Count> (1,217)
3

>  <Num_RotatableBonds> (1,217)
6

$$$$
Thiamine hydrochloride.cdx
csChFnd80/03021816032D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,218)
2076

>  <Formula> (1,218)
C12H18Cl2N4OS

>  <MolWeight> (1,218)
337.26852

>  <Item Name> (1,218)
Thiamine HCl (Vitamin B1)

>  <Catalog Number> (1,218)
S3211

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
Vitamin

>  <Form> (1,218)
Hydrochloride

>  <URL> (1,218)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

>  <CAS Number> (1,218)
67-03-8

>  <ALogP> (1,218)
-1.244

>  <HBA_Count> (1,218)
2

>  <HBD_Count> (1,218)
2

>  <Num_RotatableBonds> (1,218)
4

$$$$
Tideglusib.cdx
csChFnd80/03021816032D

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2083

>  <Formula> (1,223)
C23H28O6

>  <MolWeight> (1,223)
400.46482

>  <Item Name> (1,223)
Schisandrin B

>  <Catalog Number> (1,223)
S3600

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
Others

>  <Form> (1,223)
Free Base

>  <URL> (1,223)
http://www.selleckchem.com/products/schisandrin-b.html

>  <CAS Number> (1,223)
61281-37-6

>  <ALogP> (1,223)
5.067

>  <HBA_Count> (1,223)
6

>  <HBD_Count> (1,223)
0

>  <Num_RotatableBonds> (1,223)
4

$$$$
L-NAME HCl.cdx
csChFnd80/03021816032D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
2084

>  <Formula> (1,224)
C7H16ClN5O4

>  <MolWeight> (1,224)
269.68604

>  <Item Name> (1,224)
L-NAME HCl

>  <Catalog Number> (1,224)
S2877

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
NOS

>  <Form> (1,224)
Hydrochloride

>  <URL> (1,224)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (1,224)
51298-62-5

>  <ALogP> (1,224)
1.463

>  <HBA_Count> (1,224)
2

>  <HBD_Count> (1,224)
3

>  <Num_RotatableBonds> (1,224)
9

$$$$
Hygromycin B.cdx
csChFnd80/03021816032D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   10.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3451    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    3.6402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    5.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,225)
2085

>  <Formula> (1,225)
C20H37N3O13

>  <MolWeight> (1,225)
527.52008

>  <Item Name> (1,225)
Hygromycin B

>  <Catalog Number> (1,225)
S2908

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Antifection

>  <Form> (1,225)
Free Base

>  <URL> (1,225)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (1,225)
31282-04-9

>  <ALogP> (1,225)
-5.97

>  <HBA_Count> (1,225)
5

>  <HBD_Count> (1,225)
11

>  <Num_RotatableBonds> (1,225)
6

$$$$
G-418 sulphate.cdx
csChFnd80/03021816032D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6885    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   10.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3833    7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    8.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   10.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   12.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    9.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8223    8.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1735    7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    7.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2141    9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348    8.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1480   10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    6.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5135    6.6632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1933    8.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1025    6.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2015    4.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9402    6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    5.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219    9.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    7.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4047    9.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3997    4.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  9  1  1  0  0  0
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  5 10  1  6  0  0  0
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  7 12  1  0  0  0  0
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  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  1  0  0  0
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 13 18  1  0  0  0  0
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 14 20  1  0  0  0  0
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 16 22  1  6  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  1  0  0  0
 21 27  1  6  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
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 40 41  1  0  0  0  0
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 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (1,226)
2086

>  <Formula> (1,226)
C20H44N4O18S2

>  <MolWeight> (1,226)
692.70936

>  <Item Name> (1,226)
Geneticin (G418 Sulfate)

>  <Catalog Number> (1,226)
S3028

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Antifection

>  <Form> (1,226)
Disulfate

>  <URL> (1,226)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

>  <CAS Number> (1,226)
108321-42-2

>  <ALogP> (1,226)
-6.833

>  <HBA_Count> (1,226)
4

>  <HBD_Count> (1,226)
9

>  <Num_RotatableBonds> (1,226)
6

$$$$
Calcifediol.cdx
csChFnd80/03021816032D

 31 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  2  0  0  0  0  0  0  0  0  0
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    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4952   14.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7805   13.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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2088

>  <Formula> (1,227)
C27H44O2

>  <MolWeight> (1,227)
400.63706

>  <Item Name> (1,227)
Calcifediol

>  <Catalog Number> (1,227)
S1469

>  <Synonyms> (1,227)
Calcidiol, Didrogyl, Hidroferol

>  <Target> (1,227)
Vitamin

>  <Form> (1,227)
Free Base

>  <URL> (1,227)
http://www.selleckchem.com/products/Calcifediol.html

>  <CAS Number> (1,227)
19356-17-3

>  <ALogP> (1,227)
6.404

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0

>  <HBD_Count> (1,227)
1

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6

$$$$
DEPEN (penicillamine).cdx
csChFnd80/03021816032D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    1.2167    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
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M  END
>  <Mol_ID> (1,228)
2089

>  <Formula> (1,228)
C5H11NO2S

>  <MolWeight> (1,228)
149.21134

>  <Item Name> (1,228)
Penicillamine (Cuprimine)

>  <Catalog Number> (1,228)
S1853

>  <Synonyms> (1,228)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (1,228)
Others

>  <Form> (1,228)
Free Base

>  <URL> (1,228)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

>  <CAS Number> (1,228)
52-67-5

>  <ALogP> (1,228)
-2.496

>  <HBA_Count> (1,228)
1

>  <HBD_Count> (1,228)
1

>  <Num_RotatableBonds> (1,228)
2

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/03021816032D

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    1.2167    0.0703    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
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    8.4955    2.8776    0.0000 C   0  0  2  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 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
2090

>  <Formula> (1,229)
C21H31N3O5

>  <MolWeight> (1,229)
405.48794

>  <Item Name> (1,229)
Lisinopril (Zestril)

>  <Catalog Number> (1,229)
S2076

>  <Synonyms> (1,229)
Prinivil

>  <Target> (1,229)
RAAS

>  <Form> (1,229)
Free Base

>  <URL> (1,229)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (1,229)
83915-83-7

>  <ALogP> (1,229)
-3.673

>  <HBA_Count> (1,229)
3

>  <HBD_Count> (1,229)
2

>  <Num_RotatableBonds> (1,229)
12

$$$$
Fosinopril sodium.cdx
csChFnd80/03021816032D

 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
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    8.3951   16.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   13.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   16.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8116   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   18.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0198   16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   18.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,230)
2091

>  <Formula> (1,230)
C30H45NNaO7P

>  <MolWeight> (1,230)
585.644331

>  <Item Name> (1,230)
Fosinopril sodium (Monopril)

>  <Catalog Number> (1,230)
S2095

>  <Synonyms> (1,230)
N/A

>  <Target> (1,230)
RAAS

>  <Form> (1,230)
Sodium Salt 

>  <URL> (1,230)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (1,230)
88889-14-9

>  <ALogP> (1,230)
4.129

>  <HBA_Count> (1,230)
5

>  <HBD_Count> (1,230)
0

>  <Num_RotatableBonds> (1,230)
15

$$$$
Tobramycin.cdx
csChFnd80/03021816032D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,231)
2092

>  <Formula> (1,231)
C18H37N5O9

>  <MolWeight> (1,231)
467.51448

>  <Item Name> (1,231)
Tobramycin

>  <Catalog Number> (1,231)
S2514

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
Antifection

>  <Form> (1,231)
Free Base

>  <URL> (1,231)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (1,231)
32986-56-4

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-6.86

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6

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,232)
2093

>  <Formula> (1,232)
C66H76Cl3N9O24

>  <MolWeight> (1,232)
1485.71454

>  <Item Name> (1,232)
Vancomycin HCl (Vancocin)

>  <Catalog Number> (1,232)
S2575

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
Antifection

>  <Form> (1,232)
HCl

>  <URL> (1,232)
http://www.selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

>  <CAS Number> (1,232)
1404-93-9

>  <ALogP> (1,232)
-2.544

>  <HBA_Count> (1,232)
14

>  <HBD_Count> (1,232)
18

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13

$$$$
Clevudine.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,233)
2094

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Clevudine (Levovir)

>  <Catalog Number> (1,233)
S3001

>  <Synonyms> (1,233)
N/A

>  <Target> (1,233)
Others

>  <Form> (1,233)
Free Base

>  <URL> (1,233)
http://www.selleckchem.com/products/clevudine-levovir.html

>  <CAS Number> (1,233)
163252-36-6

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-1.065

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3

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3

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2

$$$$
AR-42.cdx
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>  <MolWeight> (1,239)
146.1445

>  <Item Name> (1,239)
D-glutamine

>  <Catalog Number> (1,239)
S1893

>  <Synonyms> (1,239)
N/A

>  <Target> (1,239)
GluR

>  <Form> (1,239)
Free Base

>  <URL> (1,239)
http://www.selleckchem.com/products/D-glutamine.html

>  <CAS Number> (1,239)
5959-95-5

>  <ALogP> (1,239)
-4.087

>  <HBA_Count> (1,239)
2

>  <HBD_Count> (1,239)
2

>  <Num_RotatableBonds> (1,239)
4

$$$$
Danofloxacin mesylate.cdx
csChFnd80/03021816032D

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 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,240)
2101

>  <Formula> (1,240)
C20H24FN3O6S

>  <MolWeight> (1,240)
453.4844632

>  <Item Name> (1,240)
Danofloxacin Mesylate

>  <Catalog Number> (1,240)
S3058

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
Antifection

>  <Form> (1,240)
Mesylate

>  <URL> (1,240)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

>  <CAS Number> (1,240)
119478-55-6

>  <ALogP> (1,240)
-1.539

>  <HBA_Count> (1,240)
2

>  <HBD_Count> (1,240)
0

>  <Num_RotatableBonds> (1,240)
3

$$$$
Pamidronate Disodium.cdx
csChFnd80/03021816032D

 15 12  0  0  0  0  0  0  0  0999 V2000
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    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,241)
2102

>  <Formula> (1,241)
C3H9NNa2O7P2

>  <MolWeight> (1,241)
279.033122

>  <Item Name> (1,241)
Pamidronate Disodium

>  <Catalog Number> (1,241)
S1311

>  <Synonyms> (1,241)
Aredia

>  <Target> (1,241)
Others

>  <Form> (1,241)
Disodium salt

>  <URL> (1,241)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

>  <CAS Number> (1,241)
57248-88-1

>  <ALogP> (1,241)
-5.016

>  <HBA_Count> (1,241)
0

>  <HBD_Count> (1,241)
1

>  <Num_RotatableBonds> (1,241)
4

$$$$
Gabapentin hcl.cdx
csChFnd80/03021816032D

 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    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
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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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    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    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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M  END
>  <Mol_ID> (1,242)
2103

>  <Formula> (1,242)
C9H18ClNO2

>  <MolWeight> (1,242)
207.69772

>  <Item Name> (1,242)
Gabapentin Hydrochloride

>  <Catalog Number> (1,242)
S1338

>  <Synonyms> (1,242)
Gabarone, Neurontin

>  <Target> (1,242)
GABA Receptor

>  <Form> (1,242)
Hydrochloride

>  <URL> (1,242)
http://www.selleckchem.com/products/Gabapentin.html

>  <CAS Number> (1,242)
60142-95-2

>  <ALogP> (1,242)
-1.104

>  <HBA_Count> (1,242)
1

>  <HBD_Count> (1,242)
1

>  <Num_RotatableBonds> (1,242)
3

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/03021816032D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,243)
2104

>  <Formula> (1,243)
C17H22BrNO3

>  <MolWeight> (1,243)
368.26548

>  <Item Name> (1,243)
Galanthamine hydrobromide

>  <Catalog Number> (1,243)
S1339

>  <Synonyms> (1,243)
Reminyl

>  <Target> (1,243)
AChR
mAChRs

>  <Form> (1,243)
Hydrobromide

>  <URL> (1,243)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (1,243)
1953-04-4

>  <ALogP> (1,243)
1.933

>  <HBA_Count> (1,243)
2

>  <HBD_Count> (1,243)
1

>  <Num_RotatableBonds> (1,243)
1

$$$$
Dorzolamide HCL.cdx
csChFnd80/03021816032D

 20 20  0  0  0  0  0  0  0  0999 V2000
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  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
2106

>  <Formula> (1,244)
C10H17ClN2O4S3

>  <MolWeight> (1,244)
360.90098

>  <Item Name> (1,244)
Dorzolamide HCL

>  <Catalog Number> (1,244)
S1375

>  <Synonyms> (1,244)
Trusopt, Cosopt

>  <Target> (1,244)
Carbonic Anhydrase

>  <Form> (1,244)
Hydrochloride

>  <URL> (1,244)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (1,244)
130693-82-2

>  <ALogP> (1,244)
0.527

>  <HBA_Count> (1,244)
4

>  <HBD_Count> (1,244)
2

>  <Num_RotatableBonds> (1,244)
3

$$$$
Mizoribine.cdx
csChFnd80/03021816032D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,245)
2107

>  <Formula> (1,245)
C9H13N3O6

>  <MolWeight> (1,245)
259.21602

>  <Item Name> (1,245)
Mizoribine (Bredinin)

>  <Catalog Number> (1,245)
S1384

>  <Synonyms> (1,245)
HE 69

>  <Target> (1,245)
DNA/RNA Synthesis

>  <Form> (1,245)
Free Base

>  <URL> (1,245)
http://www.selleckchem.com/products/Mizoribine.html

>  <CAS Number> (1,245)
50924-49-7

>  <ALogP> (1,245)
-2.409

>  <HBA_Count> (1,245)
3

>  <HBD_Count> (1,245)
5

>  <Num_RotatableBonds> (1,245)
3

$$$$
Varenicline tartrate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,246)
2108

>  <Formula> (1,246)
C17H19N3O6

>  <MolWeight> (1,246)
361.34926

>  <Item Name> (1,246)
Varenicline tartrate

>  <Catalog Number> (1,246)
S1440

>  <Synonyms> (1,246)
Chantix, Champix

>  <Target> (1,246)
AChR

>  <Form> (1,246)
Tartrate

>  <URL> (1,246)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (1,246)
375815-87-5

>  <ALogP> (1,246)
-3.33

>  <HBA_Count> (1,246)
4

>  <HBD_Count> (1,246)
3

>  <Num_RotatableBonds> (1,246)
3

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,247)
2109

>  <Formula> (1,247)
C23H43N3O5

>  <MolWeight> (1,247)
441.60462

>  <Item Name> (1,247)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (1,247)
S1506

>  <Synonyms> (1,247)
Perindopril, Coversyl

>  <Target> (1,247)
RAAS

>  <Form> (1,247)
t-Butylamine

>  <URL> (1,247)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (1,247)
107133-36-8

>  <ALogP> (1,247)
0.016

>  <HBA_Count> (1,247)
4

>  <HBD_Count> (1,247)
2

>  <Num_RotatableBonds> (1,247)
9

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/03021816032D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,248)
2110

>  <Formula> (1,248)
C19H32N2O4

>  <MolWeight> (1,248)
352.46838

>  <Item Name> (1,248)
Ibuprofen Lysine (NeoProfen)

>  <Catalog Number> (1,248)
S1518

>  <Synonyms> (1,248)
NeoProfen

>  <Target> (1,248)
COX

>  <Form> (1,248)
Lysine

>  <URL> (1,248)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

>  <CAS Number> (1,248)
57469-77-9

>  <ALogP> (1,248)
-2.112

>  <HBA_Count> (1,248)
2

>  <HBD_Count> (1,248)
2

>  <Num_RotatableBonds> (1,248)
9

$$$$
P529.cdx
csChFnd80/03021816032D

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M  END
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Palomid 529

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S2238

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P529

>  <Target> (1,249)
mTOR

>  <Form> (1,249)
Free Base

>  <URL> (1,249)
http://www.selleckchem.com/products/Palomid-529-P529.html

>  <CAS Number> (1,249)
914913-88-5

>  <ALogP> (1,249)
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$$$$

csChFnd80/03021816032D

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M  END
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2112

>  <Formula> (1,250)
C28H38N12O6S

>  <MolWeight> (1,250)
670.74312

>  <Item Name> (1,250)
Abacavir sulfate

>  <Catalog Number> (1,250)
S3165

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
Reverse Transcriptase

>  <Form> (1,250)
Sulfate

>  <URL> (1,250)
http://www.selleckchem.com/products/abacavir-sulfate.html

>  <CAS Number> (1,250)
188062-50-2

>  <ALogP> (1,250)
0.932

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6

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8

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,251)
2113

>  <Formula> (1,251)
C19H20N3NaO6S

>  <MolWeight> (1,251)
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>  <Item Name> (1,251)
Oxacillin sodium monohydrate

>  <Catalog Number> (1,251)
S2563

>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
Antifection

>  <Form> (1,251)
Sodium Salt & hydrate

>  <URL> (1,251)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

>  <CAS Number> (1,251)
7240-38-2

>  <ALogP> (1,251)
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4

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/03021816032D

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2114

>  <Formula> (1,252)
C9H13N3O5

>  <MolWeight> (1,252)
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>  <Item Name> (1,252)
Cytarabine

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S1648

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
Others

>  <Form> (1,252)
Free Base

>  <URL> (1,252)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

>  <CAS Number> (1,252)
147-94-4

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2

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/03021816032D

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2115

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(-)-Tetramisole

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S1939

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Ergamisol

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Immunology & Inflammation related

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Hydrochloride

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Metformin hydrochloride.cdx
csChFnd80/03021816032D

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SEROMYCIN (cycloserine).cdx
csChFnd80/03021816032D

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D-Cycloserine

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Seromycin

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Antifection

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Sodium butyrate.cdx
csChFnd80/03021816032D

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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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Sodium orthovanadate.cdx
csChFnd80/03021816032D

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2119

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Na3O4V

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Sodium orthovanadate

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S2000

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N/A

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ATPase

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Taurine.cdx
csChFnd80/03021816032D

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2120

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C2H7NO3S

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Taurine

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S2008

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2-Aminoethanesulfonic acid

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Free Base

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107-35-7

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Tanshinone I.cdx
csChFnd80/03021816032D

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2121

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C18H12O3

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Tanshinone I

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S2364

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N/A

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Lappaconite Hydrobromide.cdx
csChFnd80/03021816032D

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Lappaconite Hydrobromide

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>  <Target> (1,260)
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$$$$
Fudosteine.cdx
csChFnd80/03021816032D

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Fudosteine

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N/A

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Free Base

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

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13189-98-5

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$$$$
Creatinine.cdx
csChFnd80/03021816032D

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C4H7N3O

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Creatinine

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S3102

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N/A

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Free Base

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60-27-5

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$$$$
Neratinib.cdx
csChFnd80/03021816032D

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>  <Formula> (1,263)
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Neratinib (HKI-272)

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HER2, EGFR

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$$$$
Daphnetin.cdx
csChFnd80/03021816032D

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C9H6O4

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Daphnetin

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DNA/RNA Synthesis

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Free Base

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$$$$
SB743921.cdx
csChFnd80/03021816032D

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SB 743921HCl

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Kinesin

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Hydrochloride

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$$$$
dihydroartemisinin.cdx
csChFnd80/03021816032D

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M  END
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2128

>  <Formula> (1,266)
C15H24O5

>  <MolWeight> (1,266)
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>  <Item Name> (1,266)
Dihydroartemisinin (DHA)

>  <Catalog Number> (1,266)
S2290

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
Others

>  <Form> (1,266)
Free Base

>  <URL> (1,266)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

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71939-50-9

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1.621

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0

$$$$
Glycyrrhizic acid.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,267)
2129

>  <Formula> (1,267)
C42H62O16

>  <MolWeight> (1,267)
822.93208

>  <Item Name> (1,267)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Catalog Number> (1,267)
S2302

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
Others

>  <Form> (1,267)
Free Base

>  <URL> (1,267)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

>  <CAS Number> (1,267)
1405-86-3

>  <ALogP> (1,267)
2.417

>  <HBA_Count> (1,267)
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>  <HBD_Count> (1,267)
5

>  <Num_RotatableBonds> (1,267)
7

$$$$
Limonin.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,268)
2130

>  <Formula> (1,268)
C26H30O8

>  <MolWeight> (1,268)
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>  <Item Name> (1,268)
Limonin

>  <Catalog Number> (1,268)
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>  <Synonyms> (1,268)
N/A

>  <Target> (1,268)
Others

>  <Form> (1,268)
Free Base

>  <URL> (1,268)
http://www.selleckchem.com/products/Limonin.html

>  <CAS Number> (1,268)
1180-71-8

>  <ALogP> (1,268)
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1

$$$$
Oridonin.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,269)
2131

>  <Formula> (1,269)
C20H28O6

>  <MolWeight> (1,269)
364.43272

>  <Item Name> (1,269)
Oridonin (Isodonol)

>  <Catalog Number> (1,269)
S2335

>  <Synonyms> (1,269)
Isodonol

>  <Target> (1,269)
Others

>  <Form> (1,269)
Free Base

>  <URL> (1,269)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

>  <CAS Number> (1,269)
28957-04-2

>  <ALogP> (1,269)
0.2

>  <HBA_Count> (1,269)
2

>  <HBD_Count> (1,269)
3

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0

$$$$
Dihydromyricetin.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,270)
2132

>  <Formula> (1,270)
C15H12O8

>  <MolWeight> (1,270)
320.25098

>  <Item Name> (1,270)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (1,270)
S2399

>  <Synonyms> (1,270)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (1,270)
Others

>  <Form> (1,270)
Free Base

>  <URL> (1,270)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (1,270)
27200-12-0

>  <ALogP> (1,270)
1.237

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2

>  <HBD_Count> (1,270)
6

>  <Num_RotatableBonds> (1,270)
1

$$$$
Sophocarpine.cdx
csChFnd80/03021816032D

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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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  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,271)
2133

>  <Formula> (1,271)
C15H22N2O

>  <MolWeight> (1,271)
246.34798

>  <Item Name> (1,271)
Sophocarpine

>  <Catalog Number> (1,271)
S2405

>  <Synonyms> (1,271)
N/A

>  <Target> (1,271)
Others

>  <Form> (1,271)
Free Base

>  <URL> (1,271)
http://www.selleckchem.com/products/Sophocarpine.html

>  <CAS Number> (1,271)
6483-15-4

>  <ALogP> (1,271)
1.394

>  <HBA_Count> (1,271)
1

>  <HBD_Count> (1,271)
0

>  <Num_RotatableBonds> (1,271)
0

$$$$
Donepezil HCl.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,272)
2134

>  <Formula> (1,272)
C24H30ClNO3

>  <MolWeight> (1,272)
415.9529

>  <Item Name> (1,272)
Donepezil HCl (Aricept)

>  <Catalog Number> (1,272)
S2462

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
AChR

>  <Form> (1,272)
Hydrochloride

>  <URL> (1,272)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

>  <CAS Number> (1,272)
120011-70-3

>  <ALogP> (1,272)
4.951

>  <HBA_Count> (1,272)
3

>  <HBD_Count> (1,272)
0

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6

$$$$
Neostigmine bromide.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,273)
2135

>  <Formula> (1,273)
C12H19BrN2O2

>  <MolWeight> (1,273)
303.19546

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Neostigmine bromide (Prostigmin)

>  <Catalog Number> (1,273)
S2490

>  <Synonyms> (1,273)
Prostigmin, Vagostigmin

>  <Target> (1,273)
AChR

>  <Form> (1,273)
Bromide

>  <URL> (1,273)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

>  <CAS Number> (1,273)
114-80-7

>  <ALogP> (1,273)
-1.907

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>  <HBD_Count> (1,273)
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$$$$
Salbutamol sulfate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,274)
2136

>  <Formula> (1,274)
C13H23NO7S

>  <MolWeight> (1,274)
337.38922

>  <Item Name> (1,274)
Salbutamol sulfate (Albuterol)

>  <Catalog Number> (1,274)
S2507

>  <Synonyms> (1,274)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,274)
Adrenergic Receptor

>  <Form> (1,274)
Sulfate

>  <URL> (1,274)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

>  <CAS Number> (1,274)
51022-70-9

>  <ALogP> (1,274)
0.334

>  <HBA_Count> (1,274)
0

>  <HBD_Count> (1,274)
4

>  <Num_RotatableBonds> (1,274)
5

$$$$
Sulfadoxine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,275)
2137

>  <Formula> (1,275)
C12H14N4O4S

>  <MolWeight> (1,275)
310.32896

>  <Item Name> (1,275)
Sulfadoxine (Sulphadoxine)

>  <Catalog Number> (1,275)
S2511

>  <Synonyms> (1,275)
Sulphadoxine

>  <Target> (1,275)
Antifection

>  <Form> (1,275)
Free Base

>  <URL> (1,275)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

>  <CAS Number> (1,275)
2447-57-6

>  <ALogP> (1,275)
0.837

>  <HBA_Count> (1,275)
6

>  <HBD_Count> (1,275)
2

>  <Num_RotatableBonds> (1,275)
5

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,276)
2138

>  <Formula> (1,276)
C5H10N2O3

>  <MolWeight> (1,276)
146.1445

>  <Item Name> (1,276)
L-Glutamine

>  <Catalog Number> (1,276)
S1749

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
Others

>  <Form> (1,276)
Free Base

>  <URL> (1,276)
http://www.selleckchem.com/products/Glutamine.html

>  <CAS Number> (1,276)
56-85-9

>  <ALogP> (1,276)
-4.087

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>  <HBD_Count> (1,276)
2

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4

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,277)
2139

>  <Formula> (1,277)
C17H20ClF2N3O3

>  <MolWeight> (1,277)
387.8088064

>  <Item Name> (1,277)
Lomefloxacin hydrochloride (Maxaquin)

>  <Catalog Number> (1,277)
S2539

>  <Synonyms> (1,277)
Maxaquin, Okacyn, Uniquin

>  <Target> (1,277)
Antifection

>  <Form> (1,277)
Hydrochloride

>  <URL> (1,277)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

>  <CAS Number> (1,277)
98079-52-8

>  <ALogP> (1,277)
-0.446

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2

>  <HBD_Count> (1,277)
1

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3

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,278)
2140

>  <Formula> (1,278)
C8H9ClN4

>  <MolWeight> (1,278)
196.63686

>  <Item Name> (1,278)
Hydralazine hydrochloride

>  <Catalog Number> (1,278)
S2562

>  <Synonyms> (1,278)
Apresoline

>  <Target> (1,278)
Others

>  <Form> (1,278)
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>  <URL> (1,278)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

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304-20-1

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>  <HBA_Count> (1,278)
2

>  <HBD_Count> (1,278)
2

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0

$$$$
BMS806.cdx
csChFnd80/03021816032D

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Aurora Kinase

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Free Base

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http://www.selleckchem.com/products/gsk1070916.html

>  <CAS Number> (1,283)
942918-07-2

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$$$$
Calcium levofolinate.cdx
csChFnd80/03021816032D

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2146

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C20H21CaN7O7

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Calcium levofolinate (Calcium Folinate)

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S2588

>  <Synonyms> (1,284)
N/A

>  <Form> (1,284)
Calcium salt

>  <URL> (1,284)
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80433-71-2

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$$$$
ADONITOL.cdx
csChFnd80/03021816032D

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Ribitol (Adonitol)

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Adonite
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Antifection

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Free Base

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http://www.selleckchem.com/products/ribitol-adonitol.html

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488-81-3

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4

$$$$
ATP disodium salt.cdx
csChFnd80/03021816032D

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2148

>  <Formula> (1,286)
C10H14N5Na2O13P3

>  <MolWeight> (1,286)
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ATP (Adenosine-Triphosphate)

>  <Catalog Number> (1,286)
S1985

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
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>  <Form> (1,286)
Disodium Salt

>  <URL> (1,286)
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>  <CAS Number> (1,286)
987-65-5

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8

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/03021816032D

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    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
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
2149

>  <Formula> (1,287)
C12H20ClN3O

>  <MolWeight> (1,287)
257.7597

>  <Item Name> (1,287)
Procarbazine hydrochloride (Matulane)

>  <Catalog Number> (1,287)
S1995

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
DNA/RNA

>  <Form> (1,287)
Hydrochloride

>  <URL> (1,287)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

>  <CAS Number> (1,287)
366-70-1

>  <ALogP> (1,287)
1.12

>  <HBA_Count> (1,287)
1

>  <HBD_Count> (1,287)
3

>  <Num_RotatableBonds> (1,287)
5

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/03021816032D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
2150

>  <Formula> (1,288)
C11H11N3O2S

>  <MolWeight> (1,288)
249.28894

>  <Item Name> (1,288)
Sulfapyridine (Dagenan)

>  <Catalog Number> (1,288)
S1617

>  <Synonyms> (1,288)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (1,288)
Antifection

>  <Form> (1,288)
Free Base

>  <URL> (1,288)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

>  <CAS Number> (1,288)
144-83-2

>  <ALogP> (1,288)
0.959

>  <HBA_Count> (1,288)
3

>  <HBD_Count> (1,288)
2

>  <Num_RotatableBonds> (1,288)
3

$$$$
RGD peptide.cdx
csChFnd80/03021816032D

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.4860    2.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    3.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    5.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    7.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,289)
2151

>  <Formula> (1,289)
C12H22N6O6

>  <MolWeight> (1,289)
346.33968

>  <Item Name> (1,289)
RGD (Arg-Gly-Asp) Peptides

>  <Catalog Number> (1,289)
S8008

>  <Synonyms> (1,289)
Arginine-Glycine-Aspartic Acid

>  <Target> (1,289)
Integrase

>  <Form> (1,289)
Free Base

>  <URL> (1,289)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

>  <CAS Number> (1,289)
99896-85-2

>  <ALogP> (1,289)
-5.846

>  <HBA_Count> (1,289)
4

>  <HBD_Count> (1,289)
5

>  <Num_RotatableBonds> (1,289)
12

$$$$
N6-methyladenosine.cdx
csChFnd80/03021816032D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,290)
2152

>  <Formula> (1,290)
C11H15N5O4

>  <MolWeight> (1,290)
281.2679

>  <Item Name> (1,290)
N6-methyladenosine (m6A)

>  <Catalog Number> (1,290)
S3190

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Others

>  <Form> (1,290)
Free Base

>  <URL> (1,290)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (1,290)
1867-73-8

>  <ALogP> (1,290)
-1.326

>  <HBA_Count> (1,290)
4

>  <HBD_Count> (1,290)
4

>  <Num_RotatableBonds> (1,290)
3

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/03021816032D

 35 37  0  0  0  0  0  0  0  0999 V2000
    5.4051    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 28  1  6  0  0  0
 10 29  1  6  0  0  0
 15 30  1  6  0  0  0
 13 31  1  6  0  0  0
 14 32  1  6  0  0  0
 19 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
2153

>  <Formula> (1,291)
C22H25ClN2O8

>  <MolWeight> (1,291)
480.8955

>  <Item Name> (1,291)
Doxycycline HCl

>  <Catalog Number> (1,291)
S4005

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
Others

>  <Form> (1,291)
hydrochloride

>  <URL> (1,291)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (1,291)
10592-13-9

>  <ALogP> (1,291)
-0.369

>  <HBA_Count> (1,291)
3

>  <HBD_Count> (1,291)
5

>  <Num_RotatableBonds> (1,291)
2

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/03021816032D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4639    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
2155

>  <Formula> (1,292)
FNa2O3P

>  <MolWeight> (1,292)
143.9499042

>  <Item Name> (1,292)
Sodium Monofluorophosphate

>  <Catalog Number> (1,292)
S4013

>  <Synonyms> (1,292)
Sodium Fluorophosphate

>  <Target> (1,292)
phosphatase
Others

>  <Form> (1,292)
Disodium salt

>  <URL> (1,292)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

>  <CAS Number> (1,292)
10163-15-2

>  <ALogP> (1,292)
-2.357

>  <HBA_Count> (1,292)
0

>  <HBD_Count> (1,292)
0

>  <Num_RotatableBonds> (1,292)
0

$$$$
netilmicin sulfate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,293)
2157

>  <Formula> (1,293)
C42H92N10O34S5

>  <MolWeight> (1,293)
1441.55148

>  <Item Name> (1,293)
Netilmicin Sulfate

>  <Catalog Number> (1,293)
S4052

>  <Synonyms> (1,293)
N/A

>  <Target> (1,293)
Antifection

>  <Form> (1,293)
Sulfate

>  <URL> (1,293)
http://www.selleckchem.com/products/netilmicin-sulfate.html

>  <CAS Number> (1,293)
7664-93-9

>  <ALogP> (1,293)
-10.844

>  <HBA_Count> (1,293)
8

>  <HBD_Count> (1,293)
14

>  <Num_RotatableBonds> (1,293)
16

$$$$
Pirarubicin.cdx
csChFnd80/03021816032D

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C32H37NO12

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Pirarubicin

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Topoisomerase

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Free Base

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$$$$
Mildronate.cdx
csChFnd80/03021816032D

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Mildronate

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S4130

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Hydroxylase

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Free Base

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76144-81-5

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$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/03021816032D

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2161

>  <Formula> (1,296)
C14H34Cl2N2O6

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Succinylcholine Chloride Dihydrate

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S4121

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Suxamethonium Chloride Dihydrate

>  <Target> (1,296)
AChR

>  <Form> (1,296)
Chloride dihydrate

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6101-15-1

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11

$$$$
Terbutaline sulfate.cdx
csChFnd80/03021816032D

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2162

>  <Formula> (1,297)
C24H40N2O10S

>  <MolWeight> (1,297)
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Terbutaline Sulfate

>  <Catalog Number> (1,297)
S4127

>  <Synonyms> (1,297)
N/A

>  <Target> (1,297)
Adrenergic Receptor

>  <Form> (1,297)
Sulfate

>  <URL> (1,297)
https://www.selleckchem.com/products/terbutaline-sulfate.html

>  <CAS Number> (1,297)
23031-32-5

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$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/03021816032D

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Ilomastat (GM6001, Galardin)

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Galardin, Ilomastat

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MMP

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Free Base

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$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/03021816032D

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 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
A   39
3.5H2O
M  END
>  <Mol_ID> (1,299)
2164

>  <Formula> (1,299)
C18H16N8Na2O7RS3

>  <MolWeight> (1,299)
598.54358

>  <Item Name> (1,299)
Ceftriaxone Sodium Trihydrate

>  <Catalog Number> (1,299)
S4158

>  <Synonyms> (1,299)
N/A

>  <Target> (1,299)
Antifection

>  <Form> (1,299)
Free Base

>  <URL> (1,299)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

>  <CAS Number> (1,299)
104376-79-6

>  <ALogP> (1,299)
-1.716

>  <HBA_Count> (1,299)
8

>  <HBD_Count> (1,299)
2

>  <Num_RotatableBonds> (1,299)
8

$$$$
Chloroquine phosphate.cdx
csChFnd80/03021816032D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,300)
2165

>  <Formula> (1,300)
C18H32ClN3O8P2

>  <MolWeight> (1,300)
515.862502

>  <Item Name> (1,300)
Chloroquine Phosphate

>  <Catalog Number> (1,300)
S4157

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
Others

>  <Form> (1,300)
Diphosphate

>  <URL> (1,300)
http://www.selleckchem.com/products/chloroquine-phosphate.html

>  <CAS Number> (1,300)
50-63-5

>  <ALogP> (1,300)
3.408

>  <HBA_Count> (1,300)
1

>  <HBD_Count> (1,300)
1

>  <Num_RotatableBonds> (1,300)
8

$$$$
Eprazinone 2HCl.cdx
csChFnd80/03021816032D

 30 30  0  0  0  0  0  0  0  0999 V2000
   12.8251    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8251    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,301)
2166

>  <Formula> (1,301)
C24H34Cl2N2O2

>  <MolWeight> (1,301)
453.44496

>  <Item Name> (1,301)
Eprazinone 2HCl

>  <Catalog Number> (1,301)
S4137

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
Free Base

>  <Form> (1,301)
Dihydrochloride

>  <URL> (1,301)
http://www.selleckchem.com/products/eprazinone-2hcl.html

>  <CAS Number> (1,301)
10402-53-6

>  <ALogP> (1,301)
4.838

>  <HBA_Count> (1,301)
2

>  <HBD_Count> (1,301)
0

>  <Num_RotatableBonds> (1,301)
9

$$$$
Sodium gluconate.cdx
csChFnd80/03021816032D

 14 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,302)
2167

>  <Formula> (1,302)
C6H11NaO7

>  <MolWeight> (1,302)
218.13711

>  <Item Name> (1,302)
Sodium Gluconate

>  <Catalog Number> (1,302)
S4174

>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
Others

>  <Form> (1,302)
Sodium salt

>  <URL> (1,302)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (1,302)
527-07-1

>  <ALogP> (1,302)
-4.287

>  <HBA_Count> (1,302)
0

>  <HBD_Count> (1,302)
5

>  <Num_RotatableBonds> (1,302)
5

$$$$
Capreomycin Sulfate.cdx
csChFnd80/03021816032D

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A   51
xH2SO4
M  END
>  <Mol_ID> (1,303)
2168

>  <Formula> (1,303)
C25H44N14O7R

>  <MolWeight> (1,303)
652.70646

>  <Item Name> (1,303)
Capreomycin Sulfate

>  <Catalog Number> (1,303)
S4234

>  <Synonyms> (1,303)
N/A

>  <Target> (1,303)
Antifection

>  <Form> (1,303)
Sulfate

>  <URL> (1,303)
http://www.selleckchem.com/products/capreomycin-sulfate.html

>  <CAS Number> (1,303)
1405-37-4

>  <ALogP> (1,303)
-7.669

>  <HBA_Count> (1,303)
8

>  <HBD_Count> (1,303)
13

>  <Num_RotatableBonds> (1,303)
9

$$$$
Nefopam HCl.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,304)
2169

>  <Formula> (1,304)
C17H20ClNO

>  <MolWeight> (1,304)
289.7998

>  <Item Name> (1,304)
Nefopam HCl

>  <Catalog Number> (1,304)
S4180

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
Others

>  <Form> (1,304)
Hydrochloride

>  <URL> (1,304)
http://www.selleckchem.com/products/nefopam-hcl.html

>  <CAS Number> (1,304)
23327-57-3

>  <ALogP> (1,304)
3.52

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1

>  <HBD_Count> (1,304)
0

>  <Num_RotatableBonds> (1,304)
1

$$$$
Paromomycin Sulfate.cdx
csChFnd80/03021816032D

 50 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,305)
2170

>  <Formula> (1,305)
C23H47N5O18S

>  <MolWeight> (1,305)
713.70698

>  <Item Name> (1,305)
Paromomycin Sulfate

>  <Catalog Number> (1,305)
S4183

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
Antifection

>  <Form> (1,305)
Sulfate

>  <URL> (1,305)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (1,305)
1263-89-4

>  <ALogP> (1,305)
-9.277

>  <HBA_Count> (1,305)
6

>  <HBD_Count> (1,305)
13

>  <Num_RotatableBonds> (1,305)
9

$$$$

csChFnd80/03021816032D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,306)
2171

>  <Formula> (1,306)
C26H24N6O4S

>  <MolWeight> (1,306)
516.57156

>  <Item Name> (1,306)
Proflavine Hemisulfate

>  <Catalog Number> (1,306)
S4236

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
Antifection

>  <Form> (1,306)
Sulfate

>  <URL> (1,306)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

>  <CAS Number> (1,306)
1811-28-5

>  <ALogP> (1,306)
3.113

>  <HBA_Count> (1,306)
2

>  <HBD_Count> (1,306)
4

>  <Num_RotatableBonds> (1,306)
0

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/03021816032D

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    6.2330    7.8604    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
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    3.7683    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3476    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7624    2.9962    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  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,307)
2172

>  <Formula> (1,307)
C12H10BiK5O14+2

>  <MolWeight> (1,307)
782.67128

>  <Item Name> (1,307)
Bismuth Subcitrate Potassium

>  <Catalog Number> (1,307)
S4093

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
Antifection

>  <Form> (1,307)
Potassium salt

>  <URL> (1,307)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

>  <CAS Number> (1,307)
880149-29-1

>  <ALogP> (1,307)
-11.482

>  <HBA_Count> (1,307)
0

>  <HBD_Count> (1,307)
0

>  <Num_RotatableBonds> (1,307)
10

$$$$
Clodronate disodium.cdx
csChFnd80/03021816032D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,308)
2173

>  <Formula> (1,308)
CH2Cl2Na2O6P2

>  <MolWeight> (1,308)
288.856042

>  <Item Name> (1,308)
Clodronate Disodium

>  <Catalog Number> (1,308)
S4108

>  <Synonyms> (1,308)
N/A

>  <Target> (1,308)
Others

>  <Form> (1,308)
Disodium salt

>  <URL> (1,308)
http://www.selleckchem.com/products/clodronate-disodium.html

>  <CAS Number> (1,308)
22560-50-5, 10596-23-3(free base)

>  <ALogP> (1,308)
-1.706

>  <HBA_Count> (1,308)
0

>  <HBD_Count> (1,308)
0

>  <Num_RotatableBonds> (1,308)
2

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/03021816032D

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.0407    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0407    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2573    5.6073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 23  7  1  1  0  0  0
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 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,309)
2174

>  <Formula> (1,309)
C17H36N4O14S

>  <MolWeight> (1,309)
552.55114

>  <Item Name> (1,309)
Ribostamycin Sulfate

>  <Catalog Number> (1,309)
S4215

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
Antifection

>  <Form> (1,309)
Sulfate

>  <URL> (1,309)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

>  <CAS Number> (1,309)
53797-35-6

>  <ALogP> (1,309)
-7.24

>  <HBA_Count> (1,309)
4

>  <HBD_Count> (1,309)
10

>  <Num_RotatableBonds> (1,309)
6

$$$$
tetramisole hydrochloride.cdx
csChFnd80/03021816032D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8230    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,310)
2175

>  <Formula> (1,310)
C11H13ClN2S

>  <MolWeight> (1,310)
240.75232

>  <Item Name> (1,310)
Tetramisole HCl

>  <Catalog Number> (1,310)
S4094

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Antifection

>  <Form> (1,310)
Hydrochloride

>  <URL> (1,310)
http://www.selleckchem.com/products/tetramisole-hcl.html

>  <CAS Number> (1,310)
5086-74-8, 5036-02-2(free base)

>  <ALogP> (1,310)
2.672

>  <HBA_Count> (1,310)
1

>  <HBD_Count> (1,310)
0

>  <Num_RotatableBonds> (1,310)
1

$$$$
Apramycin Sulfate.cdx
csChFnd80/03021816032D

 44 46  0  0  0  0  0  0  0  0999 V2000
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   12.1596    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1102    9.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9397   10.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5681    9.0469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.2389    7.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3173   10.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1040    7.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.8941    6.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7062   11.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    5.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4506    8.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 30  1  0  0  0  0
 26 33  1  0  0  0  0
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 28 33  1  0  0  0  0
 30 35  1  6  0  0  0
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 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (1,311)
2176

>  <Formula> (1,311)
C21H43N5O15S

>  <MolWeight> (1,311)
637.65562

>  <Item Name> (1,311)
Apramycin Sulfate

>  <Catalog Number> (1,311)
S4254

>  <Synonyms> (1,311)
N/A

>  <Target> (1,311)
Antifection

>  <Form> (1,311)
Sulfate

>  <URL> (1,311)
http://www.selleckchem.com/products/apramycin-sulfate.html

>  <CAS Number> (1,311)
65710-07-8

>  <ALogP> (1,311)
-7.63

>  <HBA_Count> (1,311)
5

>  <HBD_Count> (1,311)
11

>  <Num_RotatableBonds> (1,311)
6

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/03021816032D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    7.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.6510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    9.6245    2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7244    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5335    0.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
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  8 12  2  0  0  0  0
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M  END
>  <Mol_ID> (1,312)
2177

>  <Formula> (1,312)
C18H19Na2O8P

>  <MolWeight> (1,312)
440.291961

>  <Item Name> (1,312)
Fosbretabulin (Combretastatin A4 Phosphate,

>  <Catalog Number> (1,312)
S7204

>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
Microtubule Associated

>  <Form> (1,312)
Disodium salt

>  <URL> (1,312)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (1,312)
168555-66-6

>  <ALogP> (1,312)
1.077

>  <HBA_Count> (1,312)
5

>  <HBD_Count> (1,312)
0

>  <Num_RotatableBonds> (1,312)
8

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/03021816032D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.3410    6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    7.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    8.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4517    5.6058    0.0000 N   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 10  1  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,313)
2178

>  <Formula> (1,313)
C26H27N5O5S2

>  <MolWeight> (1,313)
553.65308

>  <Item Name> (1,313)
Ro 31-8220 Mesylate

>  <Catalog Number> (1,313)
S7207

>  <Synonyms> (1,313)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,313)
PKC

>  <Form> (1,313)
Mesylate

>  <URL> (1,313)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

>  <CAS Number> (1,313)
138489-18-6

>  <ALogP> (1,313)
3.452

>  <HBA_Count> (1,313)
2

>  <HBD_Count> (1,313)
2

>  <Num_RotatableBonds> (1,313)
7

$$$$
Bardoxolone Methyl.cdx
csChFnd80/03021816032D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,314)
2179

>  <Formula> (1,314)
C32H43NO4

>  <MolWeight> (1,314)
505.68812

>  <Item Name> (1,314)
Bardoxolone Methyl

>  <Catalog Number> (1,314)
S8078

>  <Synonyms> (1,314)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,314)
I¦ÊB/IKK

>  <Form> (1,314)
Free Base

>  <URL> (1,314)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (1,314)
218600-53-4

>  <ALogP> (1,314)
5.798

>  <HBA_Count> (1,314)
4

>  <HBD_Count> (1,314)
0

>  <Num_RotatableBonds> (1,314)
2

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,315)
2180

>  <Formula> (1,315)
C24H27Cl2N5O

>  <MolWeight> (1,315)
472.41008

>  <Item Name> (1,315)
Dorsomorphin (Compound C) 2HCl

>  <Catalog Number> (1,315)
S7306

>  <Synonyms> (1,315)
BML-275,Compound C

>  <Target> (1,315)
AMPK

>  <Form> (1,315)
Dihydrochloride

>  <URL> (1,315)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (1,315)
1219168-18-9

>  <ALogP> (1,315)
3.792

>  <HBA_Count> (1,315)
4

>  <HBD_Count> (1,315)
0

>  <Num_RotatableBonds> (1,315)
6

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/03021816032D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,316)
2181

>  <Formula> (1,316)
C9H16ClNO2

>  <MolWeight> (1,316)
205.68184

>  <Item Name> (1,316)
Aceclidine Hydrochloride

>  <Catalog Number> (1,316)
S4301

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
Others

>  <Form> (1,316)
Hydrochloride

>  <URL> (1,316)
http://www.selleckchem.com/products/atenolol.html

>  <CAS Number> (1,316)
56715-13-0

>  <ALogP> (1,316)
0.939

>  <HBA_Count> (1,316)
2

>  <HBD_Count> (1,316)
0

>  <Num_RotatableBonds> (1,316)
2

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,317)
2183

>  <Formula> (1,317)
C26H28ClN5O2

>  <MolWeight> (1,317)
477.98582

>  <Item Name> (1,317)
Vilazodone Hydrochloride

>  <Catalog Number> (1,317)
S4259

>  <Synonyms> (1,317)
N/A

>  <Target> (1,317)
Others

>  <Form> (1,317)
Hydrochloride

>  <URL> (1,317)
http://www.selleckchem.com/products/vilazodone-hcl.html

>  <CAS Number> (1,317)
163521-08-2

>  <ALogP> (1,317)
4.918

>  <HBA_Count> (1,317)
2

>  <HBD_Count> (1,317)
2

>  <Num_RotatableBonds> (1,317)
7

$$$$
AZ191.cdx
csChFnd80/03021816032D

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>  <MolWeight> (1,318)
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AZ191

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>  <Synonyms> (1,318)
N/A

>  <Target> (1,318)
DYRK

>  <Form> (1,318)
Free Base

>  <URL> (1,318)
http://www.selleckchem.com/products/az191.html

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$$$$
ASP3026   structure.cdx
csChFnd80/03021816032D

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M  END
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C29H40N8O3S

>  <MolWeight> (1,319)
580.7447

>  <Item Name> (1,319)
ASP3026

>  <Catalog Number> (1,319)
S8054

>  <Synonyms> (1,319)
N/A

>  <Target> (1,319)
ALK

>  <Form> (1,319)
Free Base

>  <URL> (1,319)
http://www.selleckchem.com/products/asp3026.html

>  <CAS Number> (1,319)
1097917-15-1

>  <ALogP> (1,319)
4.554

>  <HBA_Count> (1,319)
6

>  <HBD_Count> (1,319)
2

>  <Num_RotatableBonds> (1,319)
9

$$$$
LDN193189 HCl.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,320)
2186

>  <Formula> (1,320)
C25H23ClN6

>  <MolWeight> (1,320)
442.94332

>  <Item Name> (1,320)
LDN193189 HCl

>  <Catalog Number> (1,320)
S7507

>  <Synonyms> (1,320)
N/A

>  <Target> (1,320)
TGF-beta/Smad

>  <Form> (1,320)
Hydrochloride

>  <URL> (1,320)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <CAS Number> (1,320)
1062368-62-0

>  <ALogP> (1,320)
3.291

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>  <HBD_Count> (1,320)
1

>  <Num_RotatableBonds> (1,320)
3

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/03021816032D

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A   32
1/2H2SO4
M  END
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2188

>  <Formula> (1,321)
C20H38N6O4R

>  <MolWeight> (1,321)
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>  <Item Name> (1,321)
Leupeptin Hemisulfate

>  <Catalog Number> (1,321)
S7380

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
Serine Protease

>  <Form> (1,321)
Hemisulfate

>  <URL> (1,321)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

>  <CAS Number> (1,321)
103476-89-7

>  <ALogP> (1,321)
0.977

>  <HBA_Count> (1,321)
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>  <HBD_Count> (1,321)
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>  <Num_RotatableBonds> (1,321)
15

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/03021816032D

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   30.4513    6.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    9.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    6.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9062    8.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513   10.5642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    3.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    3.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9062    3.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0759    4.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1070    3.8463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2389   11.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1070    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6242    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7745    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3496    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118    3.4951    0.0000 N   0  0  0  0  0  0  0  0  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
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 12 20  1  0  0  0  0
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 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  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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 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  6  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,322)
2189

>  <Formula> (1,322)
C22H31Cl2N7O5

>  <MolWeight> (1,322)
544.43144

>  <Item Name> (1,322)
Puromycin 2HCl

>  <Catalog Number> (1,322)
S7417

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
Antifection

>  <Form> (1,322)
Dihydrochloride

>  <URL> (1,322)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (1,322)
58-58-2

>  <ALogP> (1,322)
0.586

>  <HBA_Count> (1,322)
6

>  <HBD_Count> (1,322)
4

>  <Num_RotatableBonds> (1,322)
8

$$$$
BMS863233.cdx
csChFnd80/03021816032D

 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
    4.7303    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    5.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    6.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    5.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    2.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    4.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5275    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    6.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    2.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5128    0.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.0892    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9  2  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
 13  4  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 12  1  0  0  0  0
 16 11  1  6  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 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,323)
2190

>  <Formula> (1,323)
C14H13Cl2N3O2

>  <MolWeight> (1,323)
326.17792

>  <Item Name> (1,323)
XL413 (BMS-863233)

>  <Catalog Number> (1,323)
S7547

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
CDK

>  <Form> (1,323)
Hydrochloride

>  <URL> (1,323)
http://www.selleckchem.com/products/xl413-bms-863233.html

>  <CAS Number> (1,323)
1169562-71-3

>  <ALogP> (1,323)
2.537

>  <HBA_Count> (1,323)
3

>  <HBD_Count> (1,323)
2

>  <Num_RotatableBonds> (1,323)
1

$$$$
Pepstatin A.cdx
csChFnd80/03021816032D

 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
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  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
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    3.6373    2.1000    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    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 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
 29 36  2  0  0  0  0
 32 37  1  6  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> (1,324)
2191

>  <Formula> (1,324)
C34H63N5O9

>  <MolWeight> (1,324)
685.89212

>  <Item Name> (1,324)
Pepstatin A

>  <Catalog Number> (1,324)
S7381

>  <Synonyms> (1,324)
N/A

>  <Target> (1,324)
HIV Protease

>  <Form> (1,324)
Free Base

>  <URL> (1,324)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (1,324)
26305-03-3

>  <ALogP> (1,324)
2.301

>  <HBA_Count> (1,324)
6

>  <HBD_Count> (1,324)
7

>  <Num_RotatableBonds> (1,324)
22

$$$$
Rilmenidine phosphate.cdx
csChFnd80/03021816032D

 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
    0.7000    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    1.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921    2.6712    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  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  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
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 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
M  END
>  <Mol_ID> (1,325)
2192

>  <Formula> (1,325)
C10H19N2O5P

>  <MolWeight> (1,325)
278.242021

>  <Item Name> (1,325)
Rilmenidine Phosphate

>  <Catalog Number> (1,325)
S7548

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
Others

>  <Form> (1,325)
Phosphate

>  <URL> (1,325)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (1,325)
85409-38-7

>  <ALogP> (1,325)
1.296

>  <HBA_Count> (1,325)
2

>  <HBD_Count> (1,325)
1

>  <Num_RotatableBonds> (1,325)
4

$$$$
Micafungin sodium.cdx
csChFnd80/03021816032D

 90 96  0  0  0  0  0  0  0  0999 V2000
   12.4766   14.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
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2193

>  <Formula> (1,326)
C56H70N9NaO23S

>  <MolWeight> (1,326)
1292.25627

>  <Item Name> (1,326)
Micafungin Sodium

>  <Catalog Number> (1,326)
S4287

>  <Synonyms> (1,326)
FK463 Sodium

>  <Target> (1,326)
Antifection

>  <Form> (1,326)
Sodium Salt

>  <URL> (1,326)
http://www.selleckchem.com/products/micafungin-sodium.html

>  <CAS Number> (1,326)
208538-73-2

>  <ALogP> (1,326)
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>  <HBA_Count> (1,326)
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>  <HBD_Count> (1,326)
15

>  <Num_RotatableBonds> (1,326)
19

$$$$
Amifostine .cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,327)
2194

>  <Formula> (1,327)
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>  <MolWeight> (1,327)
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Amifostine

>  <Catalog Number> (1,327)
S4298

>  <Synonyms> (1,327)
N/A

>  <Target> (1,327)
Others

>  <Form> (1,327)
Trihydrate

>  <URL> (1,327)
http://www.selleckchem.com/products/amifostine.html

>  <CAS Number> (1,327)
112901-68-5

>  <ALogP> (1,327)
-1.471

>  <HBA_Count> (1,327)
0

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2

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7

$$$$
Biapenem.cdx
csChFnd80/03021816032D

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M  END
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2195

>  <Formula> (1,328)
C15H18N4O4S

>  <MolWeight> (1,328)
350.39282

>  <Item Name> (1,328)
Biapenem

>  <Catalog Number> (1,328)
S1370

>  <Synonyms> (1,328)
L-627, LJC10627

>  <Target> (1,328)
Antifection

>  <Form> (1,328)
Free Base

>  <URL> (1,328)
http://www.selleckchem.com/products/Biapenem.html

>  <CAS Number> (1,328)
120410-24-4

>  <ALogP> (1,328)
-2.248

>  <HBA_Count> (1,328)
2

>  <HBD_Count> (1,328)
1

>  <Num_RotatableBonds> (1,328)
4

$$$$
Daptomycin.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,329)
2196

>  <Formula> (1,329)
C72H101N17O26

>  <MolWeight> (1,329)
1620.67064

>  <Item Name> (1,329)
Daptomycin

>  <Catalog Number> (1,329)
S1373

>  <Synonyms> (1,329)
LY146032

>  <Target> (1,329)
Others

>  <Form> (1,329)
Free Base

>  <URL> (1,329)
http://www.selleckchem.com/products/Daptomycin.html

>  <CAS Number> (1,329)
103060-53-3

>  <ALogP> (1,329)
-7.895

>  <HBA_Count> (1,329)
21

>  <HBD_Count> (1,329)
18

>  <Num_RotatableBonds> (1,329)
35

$$$$
Teicoplanin.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,333)
2200

>  <Formula> (1,333)
C31H42FN3O12

>  <MolWeight> (1,333)
667.6764832

>  <Item Name> (1,333)
Z-DEVD-FMK

>  <Catalog Number> (1,333)
S7312

>  <Synonyms> (1,333)
Caspase-3 Inhibitor

>  <Target> (1,333)
Caspase

>  <Form> (1,333)
Free Base

>  <URL> (1,333)
http://www.selleckchem.com/products/z-devd-fmk.html

>  <CAS Number> (1,333)
210344-95-9

>  <ALogP> (1,333)
1.347

>  <HBA_Count> (1,333)
12

>  <HBD_Count> (1,333)
3

>  <Num_RotatableBonds> (1,333)
24

$$$$
Heparin sodium.cdx
csChFnd80/03021816032D

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (1,334)
2201

>  <Formula> (1,334)
C33H47N3O39R4S6-8

>  <MolWeight> (1,334)
1302.11298

>  <Item Name> (1,334)
Heparin sodium

>  <Catalog Number> (1,334)
S1346

>  <Synonyms> (1,334)
N/A

>  <Target> (1,334)
Others

>  <Form> (1,334)
Sodium salt

>  <URL> (1,334)
http://www.selleckchem.com/products/Heparin-sodium.html

>  <CAS Number> (1,334)
9041-08-1

>  <ALogP> (1,334)
-22.565

>  <HBA_Count> (1,334)
13

>  <HBD_Count> (1,334)
7

>  <Num_RotatableBonds> (1,334)
27

$$$$
Nedaplatin.cdx
csChFnd80/03021816032D

  8  6  0  0  0  0  0  0  0  0999 V2000
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A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (1,335)
2202

>  <Formula> (1,335)
C2H2O3PtR2

>  <MolWeight> (1,335)
269.11348

>  <Item Name> (1,335)
Nedaplatin

>  <Catalog Number> (1,335)
S1826

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
DNA/RNA Synthesis

>  <Form> (1,335)
Free Base

>  <URL> (1,335)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

>  <CAS Number> (1,335)
95734-82-0

>  <ALogP> (1,335)
1.142

>  <HBA_Count> (1,335)
3

>  <HBD_Count> (1,335)
0

>  <Num_RotatableBonds> (1,335)
0

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,336)
2203

>  <Formula> (1,336)
C25H31N7O6

>  <MolWeight> (1,336)
525.55694

>  <Item Name> (1,336)
ENMD-2076 L-(+)-Tartaric acid

>  <Catalog Number> (1,336)
S2018

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
FLT3

>  <Form> (1,336)
L-(+)-Tartaric acid salt

>  <URL> (1,336)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

>  <CAS Number> (1,336)
1291074-87-7

>  <ALogP> (1,336)
-0.683

>  <HBA_Count> (1,336)
5

>  <HBD_Count> (1,336)
4

>  <Num_RotatableBonds> (1,336)
8

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,337)
2204

>  <Formula> (1,337)
C17H27ClN8O5

>  <MolWeight> (1,337)
458.89988

>  <Item Name> (1,337)
Blasticidin S HCl

>  <Catalog Number> (1,337)
S7419

>  <Synonyms> (1,337)
Blasticidine S HCl

>  <Target> (1,337)
DNA/RNA Synthesis

>  <Form> (1,337)
hydrochloride salt

>  <URL> (1,337)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

>  <CAS Number> (1,337)
3513-03-9

>  <ALogP> (1,337)
-5.035

>  <HBA_Count> (1,337)
5

>  <HBD_Count> (1,337)
4

>  <Num_RotatableBonds> (1,337)
9

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/03021816032D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,338)
2205

>  <Formula> (1,338)
C18H28ClN3O5S

>  <MolWeight> (1,338)
433.95002

>  <Item Name> (1,338)
Hydroxychloroquine Sulfate

>  <Catalog Number> (1,338)
S4430

>  <Synonyms> (1,338)
N/A

>  <Target> (1,338)
Autophagy

>  <Form> (1,338)
Sulfate

>  <URL> (1,338)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

>  <CAS Number> (1,338)
747-36-4

>  <ALogP> (1,338)
2.85

>  <HBA_Count> (1,338)
1

>  <HBD_Count> (1,338)
2

>  <Num_RotatableBonds> (1,338)
9

$$$$
Isepamicin sulfate.cdx
csChFnd80/03021816032D

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Isepamicine (Isepamycin, sch21420) Sulphate

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csChFnd80/03021816032D

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MTH1

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Free Base

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Salirasib.cdx
csChFnd80/03021816032D

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Salirasib

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S7684

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N/A

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Rho

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Free Base

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

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162520-00-5

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$$$$
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csChFnd80/03021816032D

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LY-231514 Disodium Hydrate

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DHFR

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$$$$
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$$$$
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csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,344)
2211

>  <Formula> (1,344)
C26H35N7O6S

>  <MolWeight> (1,344)
573.6644

>  <Item Name> (1,344)
PD 0332991 (Palbociclib) Isethionate

>  <Catalog Number> (1,344)
S1579

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
CDK

>  <Form> (1,344)
Isethionate

>  <URL> (1,344)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <CAS Number> (1,344)
827022-33-3, 571190-30-2(free base)

>  <ALogP> (1,344)
1.847

>  <HBA_Count> (1,344)
5

>  <HBD_Count> (1,344)
3

>  <Num_RotatableBonds> (1,344)
7

$$$$
Naloxone HCl dihydrate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,345)
2212

>  <Formula> (1,345)
C19H26ClNO6

>  <MolWeight> (1,345)
399.86584

>  <Item Name> (1,345)
Naloxone HCl Dihydrate

>  <Catalog Number> (1,345)
S4501

>  <Synonyms> (1,345)
N/A

>  <Target> (1,345)
Opioid Receptor

>  <Form> (1,345)
Hydrochloride dihydrate

>  <URL> (1,345)
http://www.selleckchem.com/products/naloxone-hcl-dihydrate.html

>  <CAS Number> (1,345)
51481-60-8

>  <ALogP> (1,345)
1.421

>  <HBA_Count> (1,345)
2

>  <HBD_Count> (1,345)
1

>  <Num_RotatableBonds> (1,345)
2

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,346)
2213

>  <Formula> (1,346)
C16H31N2O8P

>  <MolWeight> (1,346)
410.399701

>  <Item Name> (1,346)
Oseltamivir Phosphate

>  <Catalog Number> (1,346)
S2597

>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
Antifection

>  <Form> (1,346)
Phosphate salt

>  <URL> (1,346)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

>  <CAS Number> (1,346)
204255-11-8

>  <ALogP> (1,346)
0.577

>  <HBA_Count> (1,346)
4

>  <HBD_Count> (1,346)
2

>  <Num_RotatableBonds> (1,346)
8

$$$$
S4117.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,347)
2214

>  <Formula> (1,347)
C5H15N3O8P2

>  <MolWeight> (1,347)
307.135422

>  <Item Name> (1,347)
Histamine Phosphate

>  <Catalog Number> (1,347)
S4117

>  <Synonyms> (1,347)
N/A

>  <Target> (1,347)
Histamine Receptor

>  <Form> (1,347)
Diphosphate

>  <URL> (1,347)
http://www.selleckchem.com/products/histamine-phosphate.html

>  <CAS Number> (1,347)
51-74-1

>  <ALogP> (1,347)
-1.651

>  <HBA_Count> (1,347)
1

>  <HBD_Count> (1,347)
2

>  <Num_RotatableBonds> (1,347)
2

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,348)
2215

>  <Formula> (1,348)
C5H6Na2O5

>  <MolWeight> (1,348)
192.07768

>  <Item Name> (1,348)
Disodium (R)-2-Hydroxyglutarate

>  <Catalog Number> (1,348)
S7873

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
Others

>  <Form> (1,348)
disodium salt

>  <URL> (1,348)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

>  <CAS Number> (1,348)
103404-90-6

>  <ALogP> (1,348)
-0.509

>  <HBA_Count> (1,348)
4

>  <HBD_Count> (1,348)
1

>  <Num_RotatableBonds> (1,348)
6

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CHS828 (GMX1777).cdx
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>  <Target> (1,357)
JAK

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$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/03021816032D

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ERK

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Free Base

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$$$$
Riociguat(BAY 63-2521).cdx
csChFnd80/03021816032D

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$$$$
AZD3759.cdx
csChFnd80/03021816032D

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Resiquimod.cdx
csChFnd80/03021816032D

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S8133

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R-848

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TLR

>  <Form> (1,361)
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>  <URL> (1,361)
http://www.selleckchem.com/products/resiquimod.html

>  <CAS Number> (1,361)
144875-48-9

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$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/03021816032D

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$$$$
Mitomycin C.cdx
csChFnd80/03021816032D

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N/A
N/A
N/A

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DNA/RNA Synthesis

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>  <URL> (1,363)
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50-07-7

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$$$$
PS-1145.cdx
csChFnd80/03021816032D

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I¦ÊB/IKK

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431898-65-6

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$$$$
NVP-TNKS656.cdx
csChFnd80/03021816032D

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>  <Target> (1,374)
Histone Methyltransferase

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Bcr-Abl

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csChFnd80/03021816032D

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p53

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csChFnd80/03021816032D

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$$$$
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csChFnd80/03021816032D

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CFTR

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C10H8N2O2S

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Mirin

>  <Catalog Number> (1,382)
S8096

>  <Synonyms> (1,382)
N/A

>  <Target> (1,382)
ATM/ATR

>  <Form> (1,382)
Free Base

>  <URL> (1,382)
http://www.selleckchem.com/products/mirin.html

>  <CAS Number> (1,382)
1198097-97-0

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1

$$$$
GSK2879552.cdx
csChFnd80/03021816032D

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2251

>  <Formula> (1,383)
C23H30Cl2N2O2

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>  <Item Name> (1,383)
GSK2879552 2HCl

>  <Catalog Number> (1,383)
S7796

>  <Synonyms> (1,383)
N/A

>  <Target> (1,383)
Histone Demethylase

>  <Form> (1,383)
Dihydrochloride

>  <URL> (1,383)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

>  <CAS Number> (1,383)
1401966-69-5

>  <ALogP> (1,383)
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7

$$$$
Q-VD-OPh.cdx
csChFnd80/03021816032D

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Q-VD-Oph

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>  <Synonyms> (1,384)
N/A

>  <Target> (1,384)
Caspase

>  <Form> (1,384)
Free Base

>  <URL> (1,384)
http://www.selleckchem.com/products/q-vd-oph.html

>  <CAS Number> (1,384)
1135695-98-5

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$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/03021816032D

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Daprodustat (GSK1278863)

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S8171

>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
HIF

>  <Form> (1,385)
Free Base

>  <URL> (1,385)
http://www.selleckchem.com/products/daprodustat.html

>  <CAS Number> (1,385)
960539-70-2

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5

$$$$
MS023.cdx
csChFnd80/03021816032D

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Histone Methyltransferase

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http://www.selleckchem.com/products/ms023.html

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mTOR

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Free Base

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http://www.selleckchem.com/products/cc-223.html

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$$$$
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csChFnd80/03021816032D

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Tartrate

>  <URL> (1,388)
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$$$$
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csChFnd80/03021816032D

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$$$$
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csChFnd80/03021816032D

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>  <Target> (1,390)
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>  <CAS Number> (1,390)
1448671-31-5

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$$$$
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>  <Item Name> (1,391)
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N/A

>  <Target> (1,391)
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Free Base

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1675201-83-8

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$$$$
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S6 Kinase

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$$$$
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$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/03021816032D

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$$$$
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>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
GLUT1

>  <Form> (1,405)
Free Base

>  <URL> (1,405)
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>  <CAS Number> (1,405)
1223397-11-2

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$$$$
MLN2480.cdx
csChFnd80/03021816032D

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M  END
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>  <Formula> (1,406)
C17H12Cl2F3N7O2S

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506.2890896

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BIIB-024

>  <Target> (1,406)
Raf

>  <Form> (1,406)
Free Base

>  <URL> (1,406)
http://www.selleckchem.com/products/mln2480.html

>  <CAS Number> (1,406)
1096708-71-2

>  <ALogP> (1,406)
2.932

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6

$$$$
PF-CBP1.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,407)
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>  <Formula> (1,407)
C29H37ClN4O3

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>  <Item Name> (1,407)
PF-CBP1 HCL

>  <Catalog Number> (1,407)
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>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
Epigenetic Reader Domain

>  <Form> (1,407)
Hydrochloride

>  <URL> (1,407)
http://www.selleckchem.com/products/pf-cbp1.html

>  <ALogP> (1,407)
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>  <HBA_Count> (1,407)
5

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0

>  <Num_RotatableBonds> (1,407)
10

$$$$
Acalabrutinib.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,408)
2278

>  <Formula> (1,408)
C26H23N7O2

>  <MolWeight> (1,408)
465.50652

>  <Item Name> (1,408)
Acalabrutinib (ACP-196)

>  <Catalog Number> (1,408)
S8116

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
BTK

>  <Form> (1,408)
Free Base

>  <URL> (1,408)
http://www.selleckchem.com/products/acalabrutinib.html

>  <CAS Number> (1,408)
1420477-60-6

>  <ALogP> (1,408)
2.699

>  <HBA_Count> (1,408)
5

>  <HBD_Count> (1,408)
2

>  <Num_RotatableBonds> (1,408)
5

$$$$
LTX-315.cdx
csChFnd80/03021816032D

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M  END
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LTX-315

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S8199

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Oncopore

>  <Target> (1,409)
Others

>  <Form> (1,409)
Free Base

>  <URL> (1,409)
http://www.selleckchem.com/products/ltx-315.html

>  <CAS Number> (1,409)
1345407-05-7

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3.102

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9

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18

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46

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/03021816032D

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M  END
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GSK591 (EPZ015866,GSK3203591)

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EPZ015866, GSK3203591

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Histone Methyltransferase

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Free Base

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http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

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1616391-87-7

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2.467

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2

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7

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/03021816032D

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>  <Formula> (1,411)
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Ivosidenib(AG-120)

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S8206

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Dehydrogenase

>  <Form> (1,411)
Free Base

>  <URL> (1,411)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

>  <CAS Number> (1,411)
1448347-49-6

>  <ALogP> (1,411)
3.004

>  <HBA_Count> (1,411)
5

>  <HBD_Count> (1,411)
1

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7

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,412)
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>  <Formula> (1,412)
C21H20F7N3O4S

>  <MolWeight> (1,412)
543.4550224

>  <Item Name> (1,412)
Bitopertin (RG1678,RO-4917838)

>  <Catalog Number> (1,412)
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>  <Synonyms> (1,412)
RG1678, RO-4917838

>  <Target> (1,412)
GlyT

>  <Form> (1,412)
Free Base

>  <URL> (1,412)
http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

>  <CAS Number> (1,412)
845614-11-1

>  <ALogP> (1,412)
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>  <HBA_Count> (1,412)
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>  <HBD_Count> (1,412)
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7

$$$$
Halofuginone.cdx
csChFnd80/03021816032D

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>  <Formula> (1,413)
C16H17BrClN3O3

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>  <Item Name> (1,413)
Halofuginone

>  <Catalog Number> (1,413)
S8144

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Others

>  <Form> (1,413)
Free Base

>  <URL> (1,413)
http://www.selleckchem.com/products/halofuginone.html

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55837-20-2

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$$$$
AS1842856.cdx
csChFnd80/03021816032D

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>  <Target> (1,414)
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>  <Form> (1,414)
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>  <URL> (1,414)
http://www.selleckchem.com/products/as1842856.html

>  <CAS Number> (1,414)
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4

$$$$
HLCL-61.cdx
csChFnd80/03021816032D

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HLCL61

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Histone Methyltransferase

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Hydrochloride

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M  END
>  <Mol_ID> (1,419)
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>  <Formula> (1,419)
C23H21ClN2O5

>  <MolWeight> (1,419)
440.87624

>  <Item Name> (1,419)
RSL3

>  <Catalog Number> (1,419)
S8155

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
Ferroptosis

>  <Form> (1,419)
Free Base

>  <URL> (1,419)
http://www.selleckchem.com/products/rsl3.html

>  <CAS Number> (1,419)
1219810-16-8

>  <ALogP> (1,419)
3.558

>  <HBA_Count> (1,419)
5

>  <HBD_Count> (1,419)
1

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6

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,420)
2290

>  <Formula> (1,420)
C23H36N2O4

>  <MolWeight> (1,420)
404.54294

>  <Item Name> (1,420)
Eliglustat (Tartrate)

>  <Catalog Number> (1,420)
S7852

>  <Synonyms> (1,420)
GENZ-112638

>  <Target> (1,420)
Others

>  <Form> (1,420)
Tartrate

>  <URL> (1,420)
http://www.selleckchem.com/products/eliglustat-tartrate.html

>  <CAS Number> (1,420)
491833-29-5

>  <ALogP> (1,420)
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>  <HBD_Count> (1,420)
2

>  <Num_RotatableBonds> (1,420)
11

$$$$
ML264.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,421)
2291

>  <Formula> (1,421)
C17H21ClN2O4S

>  <MolWeight> (1,421)
384.87764

>  <Item Name> (1,421)
ML264

>  <Catalog Number> (1,421)
S8196

>  <Synonyms> (1,421)
CID-51003603

>  <Target> (1,421)
Others

>  <Form> (1,421)
Free Base

>  <URL> (1,421)
http://www.selleckchem.com/products/ml264.html

>  <CAS Number> (1,421)
1550008-55-3

>  <ALogP> (1,421)
1.006

>  <HBA_Count> (1,421)
4

>  <HBD_Count> (1,421)
1

>  <Num_RotatableBonds> (1,421)
5

$$$$
PRT-060318 (PRT318) 3HCl.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,422)
2292

>  <Formula> (1,422)
C18H27Cl3N6O

>  <MolWeight> (1,422)
449.80558

>  <Item Name> (1,422)
PRT-060318 (PRT318) 3HCl

>  <Catalog Number> (1,422)
S7738

>  <Synonyms> (1,422)
PRT318

>  <Target> (1,422)
Syk

>  <Form> (1,422)
hydrochloride salt

>  <URL> (1,422)
http://www.selleckchem.com/products/prt-060318-prt318-3hcl.html

>  <CAS Number> (1,422)
1194961-19-7 (free base)

>  <ALogP> (1,422)
3.706

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4

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5

$$$$
PD0166285.cdx
csChFnd80/03021816032D

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csChFnd80/03021816032D

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p38 MAPK

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ETC-1002.cdx
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Bempedoic acid|ESP-55016

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AMPK

>  <Form> (1,428)
Free Base

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http://www.selleckchem.com/products/etc-1002.html

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738606-46-7

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14

$$$$
GSK1016790A.cdx
csChFnd80/03021816032D

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>  <Formula> (1,429)
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GSK1016790A

>  <Catalog Number> (1,429)
S8107

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GSK101

>  <Target> (1,429)
TRPV

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$$$$
Acetazolamide.cdx
csChFnd80/03021816032D

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Acetazolamide

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S4506

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Diamox

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Carbonic Anhydrase

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Free Base

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59-66-5

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2

$$$$
2,2,2-Tribromoethanol.cdx
csChFnd80/03021816032D

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$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/03021816032D

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N/A

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$$$$
Pluripotin (SC1).cdx
csChFnd80/03021816032D

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M  END
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>  <Formula> (1,433)
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Pluripotin (SC1)

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S7752

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
ERK

>  <Form> (1,433)
Free Base

>  <URL> (1,433)
http://www.selleckchem.com/products/pluripotin-sc1.html

>  <CAS Number> (1,433)
839707-37-8

>  <ALogP> (1,433)
4.789

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5

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2

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6

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,434)
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AG-221 (Enasidenib)

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>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
Dehydrogenase

>  <Form> (1,434)
Free Base

>  <URL> (1,434)
http://www.selleckchem.com/products/ag-221-enasidenib.html

>  <CAS Number> (1,434)
1446502-11-9

>  <ALogP> (1,434)
4.878

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>  <HBD_Count> (1,434)
2

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8

$$$$
PRI-724.cdx
csChFnd80/03021816032D

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2306

>  <Formula> (1,435)
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>  <MolWeight> (1,435)
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>  <Item Name> (1,435)
PRI-724

>  <Catalog Number> (1,435)
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>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
Wnt/beta-catenin

>  <Form> (1,435)
Free Base

>  <URL> (1,435)
http://www.selleckchem.com/products/pri-724.html

>  <CAS Number> (1,435)
847591-62-2

>  <ALogP> (1,435)
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6

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/03021816032D

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M  CFW   9 B_NG_STER 3
M  END
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>  <Formula> (1,436)
C26H29NO2

>  <MolWeight> (1,436)
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>  <Item Name> (1,436)
4-Hydroxytamoxifen

>  <Catalog Number> (1,436)
S7827

>  <Synonyms> (1,436)
Afimoxifene

>  <Target> (1,436)
Estrogen/progestogen Receptor

>  <Form> (1,436)
Free Base

>  <URL> (1,436)
http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

>  <CAS Number> (1,436)
68392-35-8

>  <ALogP> (1,436)
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$$$$
PLX7904.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,437)
2308

>  <Formula> (1,437)
C24H22F2N6O3S

>  <MolWeight> (1,437)
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>  <Item Name> (1,437)
PLX7904

>  <Catalog Number> (1,437)
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>  <Synonyms> (1,437)
PB04

>  <Target> (1,437)
Raf

>  <Form> (1,437)
Free Base

>  <URL> (1,437)
http://www.selleckchem.com/products/plx7904.html

>  <CAS Number> (1,437)
1393465-84-3

>  <ALogP> (1,437)
2.291

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6

>  <HBD_Count> (1,437)
2

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8

$$$$
Chloroxylenol.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,438)
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>  <Formula> (1,438)
C8H9ClO

>  <MolWeight> (1,438)
156.60946

>  <Item Name> (1,438)
Chloroxylenol

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S4518

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
Antifection

>  <Form> (1,438)
Free Base

>  <URL> (1,438)
http://www.selleckchem.com/products/chloroxylenol.html

>  <CAS Number> (1,438)
88-04-0

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3.224

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0

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0

$$$$
Cefotaxime sodium.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,439)
2310

>  <Formula> (1,439)
C16H16N5NaO7S2

>  <MolWeight> (1,439)
477.44731

>  <Item Name> (1,439)
Cefotaxime sodium

>  <Catalog Number> (1,439)
S4517

>  <Synonyms> (1,439)
N/A

>  <Target> (1,439)
Antifection

>  <Form> (1,439)
Sodium Salt

>  <URL> (1,439)
http://www.selleckchem.com/products/cefotaxime-sodium.html

>  <CAS Number> (1,439)
64485-93-4

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-2.384

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8

$$$$
6-Benzylaminopurine.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,440)
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>  <Formula> (1,440)
C12H11N5

>  <MolWeight> (1,440)
225.24924

>  <Item Name> (1,440)
6-Benzylaminopurine

>  <Catalog Number> (1,440)
S4511

>  <Synonyms> (1,440)
N/A

>  <Target> (1,440)
Others

>  <Form> (1,440)
Free Base

>  <URL> (1,440)
http://www.selleckchem.com/products/6-benzylaminopurine.html

>  <CAS Number> (1,440)
1214-39-7

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3

$$$$
4-Aminobenzoic acid.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,441)
2312

>  <Formula> (1,441)
C7H7NO2

>  <MolWeight> (1,441)
137.13598

>  <Item Name> (1,441)
4-Aminobenzoic acid

>  <Catalog Number> (1,441)
S4510

>  <Synonyms> (1,441)
para-Aminobenzoic acid

>  <Target> (1,441)
Others

>  <Form> (1,441)
Free Base

>  <URL> (1,441)
http://www.selleckchem.com/products/4-aminobenzoic-acid.html

>  <CAS Number> (1,441)
150-13-0

>  <ALogP> (1,441)
0.713

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1

>  <HBD_Count> (1,441)
1

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1

$$$$
Fenofibric acid.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,442)
2313

>  <Formula> (1,442)
C17H15ClO4

>  <MolWeight> (1,442)
318.7516

>  <Item Name> (1,442)
Fenofibric acid

>  <Catalog Number> (1,442)
S4527

>  <Synonyms> (1,442)
NSC 281318, Trilipix, FNF acid

>  <Form> (1,442)
Free Base

>  <URL> (1,442)
http://www.selleckchem.com/products/fenofibric-acid.html

>  <CAS Number> (1,442)
42017-89-0

>  <ALogP> (1,442)
4.159

>  <HBA_Count> (1,442)
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>  <HBD_Count> (1,442)
0

>  <Num_RotatableBonds> (1,442)
5

$$$$
Fenbufen.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,443)
2314

>  <Formula> (1,443)
C16H14O3

>  <MolWeight> (1,443)
254.28056

>  <Item Name> (1,443)
Fenbufen

>  <Catalog Number> (1,443)
S4526

>  <Synonyms> (1,443)
Lederfen, CL-82204

>  <Target> (1,443)
COX

>  <Form> (1,443)
Free Base

>  <URL> (1,443)
http://www.selleckchem.com/products/fenbufen.html

>  <CAS Number> (1,443)
36330-85-5

>  <ALogP> (1,443)
2.933

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2

>  <HBD_Count> (1,443)
0

>  <Num_RotatableBonds> (1,443)
5

$$$$
C-DIM12.cdx
csChFnd80/03021816032D

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2315

>  <Formula> (1,444)
C23H17ClN2

>  <MolWeight> (1,444)
356.84748

>  <Item Name> (1,444)
C-DIM12

>  <Catalog Number> (1,444)
S8097

>  <Synonyms> (1,444)
N/A

>  <Target> (1,444)
Immunology & Inflammation 

>  <Form> (1,444)
Free Base

>  <URL> (1,444)
http://www.selleckchem.com/products/c-dim12.html

>  <CAS Number> (1,444)
178946-89-9

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6.339

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$$$$
Dihydrostreptomycin sulfate.cdx
csChFnd80/03021816032D

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C42H88N14O36S3

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Dihydrostreptomycin sulfate

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S4523

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N/A

>  <Target> (1,445)
Antifection

>  <Form> (1,445)
Free Base

>  <URL> (1,445)
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5490-27-7

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$$$$
i-Inositol.cdx
csChFnd80/03021816032D

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>  <Formula> (1,446)
C6H12O6

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>  <Item Name> (1,446)
i-Inositol

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S4530

>  <Synonyms> (1,446)
myo-inositol

>  <Target> (1,446)
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>  <Form> (1,446)
Free Base

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http://www.selleckchem.com/products/i-inositol.html

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87-89-8

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-3.065

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0

$$$$
Furazolidone.cdx
csChFnd80/03021816032D

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>  <Formula> (1,447)
C8H7N3O5

>  <MolWeight> (1,447)
225.15828

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Furazolidone

>  <Catalog Number> (1,447)
S4528

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
Others

>  <Form> (1,447)
Free Base

>  <URL> (1,447)
http://www.selleckchem.com/products/furazolidone.html

>  <CAS Number> (1,447)
67-45-8

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1.1

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4

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0

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3

$$$$
Citric acid trilithium salt tetrahydrate.cdx
csChFnd80/03021816032D

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2319

>  <Formula> (1,448)
C6H13Li3O11

>  <MolWeight> (1,448)
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Citric acid trilithium salt tetrahydrate

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S4519

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Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

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Free Base

>  <URL> (1,448)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

>  <CAS Number> (1,448)
6080-58-6

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8

$$$$
4-Aminoantipyrine.cdx
csChFnd80/03021816032D

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2320

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C11H13N3O

>  <MolWeight> (1,449)
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4-Aminoantipyrine

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S4509

>  <Synonyms> (1,449)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoant

>  <Target> (1,449)
Orhers

>  <Form> (1,449)
Free Base

>  <URL> (1,449)
http://www.selleckchem.com/products/4-aminoantipyrine.html

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83-07-8

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0.021

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1

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1

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1

$$$$
Ethylparaben.cdx
csChFnd80/03021816032D

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    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
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    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
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  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
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,450)
2321

>  <Formula> (1,450)
C9H10O3

>  <MolWeight> (1,450)
166.1739

>  <Item Name> (1,450)
Ethylparaben

>  <Catalog Number> (1,450)
S4525

>  <Synonyms> (1,450)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (1,450)
Antifection

>  <Form> (1,450)
Free Base

>  <URL> (1,450)
http://www.selleckchem.com/products/ethylparaben.html

>  <CAS Number> (1,450)
120-47-8

>  <ALogP> (1,450)
1.792

>  <HBA_Count> (1,450)
2

>  <HBD_Count> (1,450)
1

>  <Num_RotatableBonds> (1,450)
3

$$$$
Iopamidol.cdx
csChFnd80/03021816032D

 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
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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
   14.5496    7.0000    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  5 12  1  0  0  0  0
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  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 21  1  0  0  0  0
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 20 25  1  0  0  0  0
 21 26  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> (1,451)
2322

>  <Formula> (1,451)
C17H22I3N3O8

>  <MolWeight> (1,451)
777.08529

>  <Item Name> (1,451)
Iopamidol

>  <Catalog Number> (1,451)
S4532

>  <Synonyms> (1,451)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (1,451)
Others

>  <Form> (1,451)
Free Base

>  <URL> (1,451)
http://www.selleckchem.com/products/iopamidol.html

>  <CAS Number> (1,451)
60166-93-0

>  <ALogP> (1,451)
-1.187

>  <HBA_Count> (1,451)
3

>  <HBD_Count> (1,451)
8

>  <Num_RotatableBonds> (1,451)
10

$$$$
Nitrofurantoin.cdx
csChFnd80/03021816032D

 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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    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  5  6  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,452)
2323

>  <Formula> (1,452)
C8H6N4O5

>  <MolWeight> (1,452)
238.15704

>  <Item Name> (1,452)
Nitrofurantoin

>  <Catalog Number> (1,452)
S4536

>  <Synonyms> (1,452)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,452)
Antifection

>  <Form> (1,452)
Free Base

>  <URL> (1,452)
http://www.selleckchem.com/products/nitrofurantoin.html

>  <CAS Number> (1,452)
67-20-9

>  <ALogP> (1,452)
0.105

>  <HBA_Count> (1,452)
4

>  <HBD_Count> (1,452)
1

>  <Num_RotatableBonds> (1,452)
3

$$$$
SBI-0640756.cdx
csChFnd80/03021816032D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,453)
2324

>  <Formula> (1,453)
C23H14ClFN2O2

>  <MolWeight> (1,453)
404.8208632

>  <Item Name> (1,453)
SBI-0640756

>  <Catalog Number> (1,453)
S8181

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
Others

>  <Form> (1,453)
Free Base

>  <URL> (1,453)
http://www.selleckchem.com/products/sbi-0640756.html

>  <CAS Number> (1,453)
N/A

>  <ALogP> (1,453)
4.273

>  <HBA_Count> (1,453)
3

>  <HBD_Count> (1,453)
1

>  <Num_RotatableBonds> (1,453)
4

$$$$
Dehydroacetic acid.cdx
csChFnd80/03021816032D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.8000    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
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M  END
>  <Mol_ID> (1,454)
2325

>  <Formula> (1,454)
C8H8O4

>  <MolWeight> (1,454)
168.14672

>  <Item Name> (1,454)
Dehydroacetic acid

>  <Catalog Number> (1,454)
S4522

>  <Synonyms> (1,454)
Biocide 470F, Methylacetopyronone

>  <Target> (1,454)
Antifection

>  <Form> (1,454)
Free Base

>  <URL> (1,454)
http://www.selleckchem.com/products/dehydroacetic-acid.html

>  <CAS Number> (1,454)
520-45-6

>  <ALogP> (1,454)
-0.014

>  <HBA_Count> (1,454)
4

>  <HBD_Count> (1,454)
0

>  <Num_RotatableBonds> (1,454)
1

$$$$
DEET.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,455)
2326

>  <Formula> (1,455)
C12H17NO

>  <MolWeight> (1,455)
191.26948

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DEET

>  <Catalog Number> (1,455)
S4521

>  <Synonyms> (1,455)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (1,455)
Antifection

>  <Form> (1,455)
Free Base

>  <URL> (1,455)
http://www.selleckchem.com/products/deet.html

>  <CAS Number> (1,455)
134-62-3

>  <ALogP> (1,455)
2.427

>  <HBA_Count> (1,455)
1

>  <HBD_Count> (1,455)
0

>  <Num_RotatableBonds> (1,455)
3

$$$$
Acetylleucine.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,456)
2327

>  <Formula> (1,456)
C8H15NO3

>  <MolWeight> (1,456)
173.2096

>  <Item Name> (1,456)
Acetylleucine

>  <Catalog Number> (1,456)
S4514

>  <Synonyms> (1,456)
N-acetyl-L-leucine

>  <Target> (1,456)
Others

>  <Form> (1,456)
Free Base

>  <URL> (1,456)
http://www.selleckchem.com/products/acetylleucine.html

>  <CAS Number> (1,456)
99-15-0

>  <ALogP> (1,456)
0.571

>  <HBA_Count> (1,456)
2

>  <HBD_Count> (1,456)
1

>  <Num_RotatableBonds> (1,456)
4

$$$$
Aceglutamide.cdx
csChFnd80/03021816032D

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    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,457)
2328

>  <Formula> (1,457)
C7H12N2O4

>  <MolWeight> (1,457)
188.18118

>  <Item Name> (1,457)
Aceglutamide

>  <Catalog Number> (1,457)
S4512

>  <Synonyms> (1,457)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (1,457)
Others

>  <Form> (1,457)
Free Base

>  <URL> (1,457)
http://www.selleckchem.com/products/aceglutamide.html

>  <CAS Number> (1,457)
2490-97-3

>  <ALogP> (1,457)
-1.587

>  <HBA_Count> (1,457)
3

>  <HBD_Count> (1,457)
2

>  <Num_RotatableBonds> (1,457)
5

$$$$
Bucetin.cdx
csChFnd80/03021816032D

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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,458)
2329

>  <Formula> (1,458)
C12H17NO3

>  <MolWeight> (1,458)
223.26828

>  <Item Name> (1,458)
Bucetin

>  <Catalog Number> (1,458)
S4554

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
Others

>  <Form> (1,458)
Free Base

>  <URL> (1,458)
http://www.selleckchem.com/products/bucetin.html

>  <CAS Number> (1,458)
1083-57-4

>  <ALogP> (1,458)
1.236

>  <HBA_Count> (1,458)
2

>  <HBD_Count> (1,458)
2

>  <Num_RotatableBonds> (1,458)
5

$$$$
Bithionol.cdx
csChFnd80/03021816032D

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    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,459)
2330

>  <Formula> (1,459)
C12H6Cl4O2S

>  <MolWeight> (1,459)
356.05184

>  <Item Name> (1,459)
Bithionol

>  <Catalog Number> (1,459)
S4552

>  <Synonyms> (1,459)
Actamer

>  <Target> (1,459)
cAMP

>  <Form> (1,459)
Free Base

>  <URL> (1,459)
http://www.selleckchem.com/products/bithionol.html

>  <CAS Number> (1,459)
97-18-7

>  <ALogP> (1,459)
6.122

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0

>  <HBD_Count> (1,459)
2

>  <Num_RotatableBonds> (1,459)
2

$$$$
Resorcinol.cdx
csChFnd80/03021816032D

  8  8  0  0  0  0  0  0  0  0999 V2000
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  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,460)
2331

>  <Formula> (1,460)
C6H6O2

>  <MolWeight> (1,460)
110.11064

>  <Item Name> (1,460)
Resorcinol

>  <Catalog Number> (1,460)
S4579

>  <Synonyms> (1,460)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (1,460)
Antifection

>  <Form> (1,460)
Free Base

>  <URL> (1,460)
http://www.selleckchem.com/products/resorcinol.html

>  <CAS Number> (1,460)
108-46-3

>  <ALogP> (1,460)
1.346

>  <HBA_Count> (1,460)
0

>  <HBD_Count> (1,460)
2

>  <Num_RotatableBonds> (1,460)
0

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,461)
2332

>  <Formula> (1,461)
CH7ClN4

>  <MolWeight> (1,461)
110.54608

>  <Item Name> (1,461)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (1,461)
S4548

>  <Synonyms> (1,461)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,461)
Others

>  <Form> (1,461)
hydrochloride

>  <URL> (1,461)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (1,461)
1937-19-5

>  <ALogP> (1,461)
-1.098

>  <HBA_Count> (1,461)
0

>  <HBD_Count> (1,461)
3

>  <Num_RotatableBonds> (1,461)
1

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,462)
2333

>  <Formula> (1,462)
C16H29N3O8

>  <MolWeight> (1,462)
391.41676

>  <Item Name> (1,462)
Diethylcarbamazine (citrate)

>  <Catalog Number> (1,462)
S4564

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
Antifection

>  <Form> (1,462)
Free Base

>  <URL> (1,462)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

>  <CAS Number> (1,462)
1642-54-2

>  <ALogP> (1,462)
-3.918

>  <HBA_Count> (1,462)
4

>  <HBD_Count> (1,462)
0

>  <Num_RotatableBonds> (1,462)
7

$$$$
Danthron.cdx
csChFnd80/03021816032D

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2334

>  <Formula> (1,463)
C14H8O4

>  <MolWeight> (1,463)
240.21092

>  <Item Name> (1,463)
Danthron

>  <Catalog Number> (1,463)
S4561

>  <Synonyms> (1,463)
chrysazin, Antrapurol

>  <Target> (1,463)
Others

>  <Form> (1,463)
Free Base

>  <URL> (1,463)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (1,463)
117-10-2

>  <ALogP> (1,463)
2.324

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2

>  <HBD_Count> (1,463)
2

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0

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/03021816032D

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M  END
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2335

>  <Formula> (1,464)
C20H32ClNO

>  <MolWeight> (1,464)
337.92718

>  <Item Name> (1,464)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (1,464)
S4542

>  <Synonyms> (1,464)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,464)
AChR

>  <Form> (1,464)
hydrochloride

>  <URL> (1,464)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (1,464)
52-49-3

>  <ALogP> (1,464)
4.799

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0

>  <HBD_Count> (1,464)
0

>  <Num_RotatableBonds> (1,464)
5

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,465)
2336

>  <Formula> (1,465)
C14H24Cl2N2O3

>  <MolWeight> (1,465)
339.25796

>  <Item Name> (1,465)
Trimetazidine dihydrochloride

>  <Catalog Number> (1,465)
S4543

>  <Synonyms> (1,465)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,465)
Others

>  <Form> (1,465)
Dihydrochloride

>  <URL> (1,465)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

>  <CAS Number> (1,465)
13171-25-0

>  <ALogP> (1,465)
2.039

>  <HBA_Count> (1,465)
3

>  <HBD_Count> (1,465)
1

>  <Num_RotatableBonds> (1,465)
5

$$$$
Salicylic acid.cdx
csChFnd80/03021816032D

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M  END
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2337

>  <Formula> (1,466)
C7H6O3

>  <MolWeight> (1,466)
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>  <Item Name> (1,466)
Salicylic acid

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S4539

>  <Synonyms> (1,466)
2-Hydroxybenzoic acid

>  <Target> (1,466)
COX

>  <Form> (1,466)
Free Base

>  <URL> (1,466)
http://www.selleckchem.com/products/salicylic-acid.html

>  <CAS Number> (1,466)
69-72-7

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1

$$$$
BI-78D3.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,467)
2338

>  <Formula> (1,467)
C13H9N5O5S2

>  <MolWeight> (1,467)
379.37106

>  <Item Name> (1,467)
BI-78D3

>  <Catalog Number> (1,467)
S8201

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
JNK

>  <Form> (1,467)
Free Base

>  <URL> (1,467)
http://www.selleckchem.com/products/bi-78d3.html

>  <CAS Number> (1,467)
883065-90-5

>  <ALogP> (1,467)
2.738

>  <HBA_Count> (1,467)
5

>  <HBD_Count> (1,467)
1

>  <Num_RotatableBonds> (1,467)
4

$$$$
FCCP.cdx
csChFnd80/03021816032D

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M  END
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>  <Formula> (1,468)
C10H5F3N4O

>  <MolWeight> (1,468)
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FCCP

>  <Catalog Number> (1,468)
S8276

>  <Synonyms> (1,468)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (1,468)
ATPase

>  <Form> (1,468)
Free Base

>  <URL> (1,468)
http://www.selleckchem.com/products/fccp.html

>  <CAS Number> (1,468)
370-86-5

>  <ALogP> (1,468)
3.924

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>  <HBD_Count> (1,468)
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4

$$$$
FPS-ZM1.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,469)
2340

>  <Formula> (1,469)
C20H22ClNO

>  <MolWeight> (1,469)
327.84778

>  <Item Name> (1,469)
FPS-ZM1

>  <Catalog Number> (1,469)
S8185

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Others

>  <Form> (1,469)
Free Base

>  <URL> (1,469)
http://www.selleckchem.com/products/fps-zm1.html

>  <CAS Number> (1,469)
945714-67-0

>  <ALogP> (1,469)
5.35

>  <HBA_Count> (1,469)
1

>  <HBD_Count> (1,469)
0

>  <Num_RotatableBonds> (1,469)
4

$$$$
PF-8380.cdx
csChFnd80/03021816032D

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2341

>  <Formula> (1,470)
C22H21Cl2N3O5

>  <MolWeight> (1,470)
478.32524

>  <Item Name> (1,470)
PF-8380

>  <Catalog Number> (1,470)
S8218

>  <Synonyms> (1,470)
N/A

>  <Target> (1,470)
PDE

>  <Form> (1,470)
Free Base

>  <URL> (1,470)
http://www.selleckchem.com/products/pf-8380.html

>  <CAS Number> (1,470)
1144035-53-9

>  <ALogP> (1,470)
4.106

>  <HBA_Count> (1,470)
5

>  <HBD_Count> (1,470)
1

>  <Num_RotatableBonds> (1,470)
7

$$$$
Methylene Blue.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,471)
2342

>  <Formula> (1,471)
C16H18ClN3S

>  <MolWeight> (1,471)
319.85222

>  <Item Name> (1,471)
Methylene Blue

>  <Catalog Number> (1,471)
S4535

>  <Synonyms> (1,471)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,471)
Others

>  <Form> (1,471)
Free Base

>  <URL> (1,471)
http://www.selleckchem.com/products/methylene-blue.html

>  <CAS Number> (1,471)
61-73-4

>  <ALogP> (1,471)
0.369

>  <HBA_Count> (1,471)
1

>  <HBD_Count> (1,471)
0

>  <Num_RotatableBonds> (1,471)
1

$$$$
APTSTAT3-9R.cdx
csChFnd80/03021816032D

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IC261.cdx
csChFnd80/03021816032D

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Androgen Receptor

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N/A

>  <Target> (1,478)
TNF-alpha

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Free Base

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A-366.cdx
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N/A

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Histone Methyltransferase

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Free Base

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1527503-11-2

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$$$$
Carsalam.cdx
csChFnd80/03021816032D

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Carsalam

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Carbonylsalicylamide

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Antifection

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Free Base

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

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2037-95-8

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$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/03021816032D

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S4571

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Tyrosinase

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Free Base

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136-77-6

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$$$$
S4569 Fluphenazine (dihydrochloride).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,482)
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>  <Formula> (1,482)
C22H28Cl2F3N3OS

>  <MolWeight> (1,482)
510.4434296

>  <Item Name> (1,482)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (1,482)
S4569

>  <Synonyms> (1,482)
Prolixin

>  <Target> (1,482)
Dopamine Receptor

>  <Form> (1,482)
dihydrochloride

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

>  <CAS Number> (1,482)
146-56-5

>  <ALogP> (1,482)
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>  <HBD_Count> (1,482)
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7

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,483)
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>  <Formula> (1,483)
C9H19NO4

>  <MolWeight> (1,483)
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>  <Item Name> (1,483)
DL-Panthenol

>  <Catalog Number> (1,483)
S4566

>  <Synonyms> (1,483)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (1,483)
Others

>  <Form> (1,483)
Free Base

>  <URL> (1,483)
http://www.selleckchem.com/products/dl-panthenol.html

>  <CAS Number> (1,483)
16485-10-2

>  <ALogP> (1,483)
-1.266

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>  <HBD_Count> (1,483)
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6

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/03021816032D

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2355

>  <Formula> (1,484)
C9H5I2NO

>  <MolWeight> (1,484)
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>  <Item Name> (1,484)
Diiodohydroxyquinoline

>  <Catalog Number> (1,484)
S4565

>  <Synonyms> (1,484)
Iodoquinol

>  <Target> (1,484)
Antifection

>  <Form> (1,484)
Free Base

>  <URL> (1,484)
http://www.selleckchem.com/products/diiodohydroxyquinoline.html

>  <CAS Number> (1,484)
83-73-8

>  <ALogP> (1,484)
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>  <HBD_Count> (1,484)
1

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0

$$$$
S4559 Cloxiquine.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,485)
2356

>  <Formula> (1,485)
C9H6ClNO

>  <MolWeight> (1,485)
179.60304

>  <Item Name> (1,485)
Cloxiquine

>  <Catalog Number> (1,485)
S4559

>  <Synonyms> (1,485)
5-Chloro-8-quinolinol, Dermofungin|

>  <Target> (1,485)
Antifection

>  <Form> (1,485)
Free Base

>  <URL> (1,485)
http://www.selleckchem.com/products/cloxiquine.html

>  <CAS Number> (1,485)
130-16-5

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2.438

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1

>  <HBD_Count> (1,485)
1

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0

$$$$
S4558 Citiolone.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,486)
2357

>  <Formula> (1,486)
C6H9NO2S

>  <MolWeight> (1,486)
159.20616

>  <Item Name> (1,486)
Citiolone

>  <Catalog Number> (1,486)
S4558

>  <Synonyms> (1,486)
N/A

>  <Target> (1,486)
Others

>  <Form> (1,486)
Free Base

>  <URL> (1,486)
http://www.selleckchem.com/products/citiolone.html

>  <CAS Number> (1,486)
1195-16-0

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-0.345

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1

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1

$$$$
S4556 Carzenide.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,487)
2358

>  <Formula> (1,487)
C7H7NO4S

>  <MolWeight> (1,487)
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>  <Item Name> (1,487)
Carzenide

>  <Catalog Number> (1,487)
S4556

>  <Synonyms> (1,487)
4-Sulfamoylbenzoic acid

>  <Target> (1,487)
Others

>  <Form> (1,487)
Free Base

>  <URL> (1,487)
http://www.selleckchem.com/products/carzenide.html

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138-41-0

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2

$$$$
S4553 Bronopol.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,488)
2359

>  <Formula> (1,488)
C3H6BrNO4

>  <MolWeight> (1,488)
199.98804

>  <Item Name> (1,488)
Bronopol

>  <Catalog Number> (1,488)
S4553

>  <Synonyms> (1,488)
N/A

>  <Target> (1,488)
Antifection

>  <Form> (1,488)
Free Base

>  <URL> (1,488)
http://www.selleckchem.com/products/bronopol.html

>  <CAS Number> (1,488)
52-51-7

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0.056

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0

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3

$$$$
S4549 Antimonyl (potassium tartrate trihydrate).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,489)
2360

>  <Formula> (1,489)
C8H10K2O15Sb2

>  <MolWeight> (1,489)
667.8726

>  <Item Name> (1,489)
Antimonyl (potassium tartrate trihydrate)

>  <Catalog Number> (1,489)
S4549

>  <Synonyms> (1,489)
Tartar emetic

>  <Target> (1,489)
Others

>  <Form> (1,489)
Free Base

>  <URL> (1,489)
http://www.selleckchem.com/products/antimonyl-potassium-tartrate-trihydrate.html

>  <CAS Number> (1,489)
28300-74-5

>  <ALogP> (1,489)
-1.744

>  <HBA_Count> (1,489)
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>  <HBD_Count> (1,489)
0

>  <Num_RotatableBonds> (1,489)
0

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,490)
2361

>  <Formula> (1,490)
C10H16O

>  <MolWeight> (1,490)
152.23344

>  <Item Name> (1,490)
(+)-Camphor

>  <Catalog Number> (1,490)
S4516

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
TRPV

>  <Form> (1,490)
Free Base

>  <URL> (1,490)
http://www.selleckchem.com/products/camphor.html

>  <CAS Number> (1,490)
464-49-3

>  <ALogP> (1,490)
2.075

>  <HBA_Count> (1,490)
1

>  <HBD_Count> (1,490)
0

>  <Num_RotatableBonds> (1,490)
0

$$$$
S4594 Cephalothin.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,491)
2362

>  <Formula> (1,491)
C16H15N2NaO6S2

>  <MolWeight> (1,491)
418.41987

>  <Item Name> (1,491)
Cephalothin

>  <Catalog Number> (1,491)
S4594

>  <Synonyms> (1,491)
Cefalotin

>  <Target> (1,491)
Antifection

>  <Form> (1,491)
Free Base

>  <URL> (1,491)
http://www.selleckchem.com/products/cephalothin.html

>  <CAS Number> (1,491)
58-71-9

>  <ALogP> (1,491)
-1.067

>  <HBA_Count> (1,491)
4

>  <HBD_Count> (1,491)
1

>  <Num_RotatableBonds> (1,491)
7

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,492)
2363

>  <Formula> (1,492)
C23H29ClO4

>  <MolWeight> (1,492)
404.92696

>  <Item Name> (1,492)
Chlormadinone acetate

>  <Catalog Number> (1,492)
S4593

>  <Synonyms> (1,492)
Gestafortin

>  <Target> (1,492)
Estrogen/progestogen 

>  <Form> (1,492)
Free Base

>  <URL> (1,492)
http://www.selleckchem.com/products/chlormadinone-acetate.html

>  <CAS Number> (1,492)
302-22-7

>  <ALogP> (1,492)
3.428

>  <HBA_Count> (1,492)
4

>  <HBD_Count> (1,492)
0

>  <Num_RotatableBonds> (1,492)
3

$$$$
Tyloxapol.cdx
csChFnd80/03021816032D

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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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2364

>  <Formula> (1,493)
C51H80O6R5

>  <MolWeight> (1,493)
789.1773

>  <Item Name> (1,493)
Tyloxapol

>  <Catalog Number> (1,493)
S4578

>  <Synonyms> (1,493)
Triton WR1339

>  <Target> (1,493)
Others

>  <Form> (1,493)
Free Base

>  <URL> (1,493)
http://www.selleckchem.com/products/tyloxapol.html

>  <CAS Number> (1,493)
25301-02-4

>  <ALogP> (1,493)
16.58

>  <HBA_Count> (1,493)
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>  <HBD_Count> (1,493)
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22

$$$$
Halothane.cdx
csChFnd80/03021816032D

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>  <Formula> (1,494)
C2HBrClF3

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>  <Item Name> (1,494)
Halothane

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S4570

>  <Synonyms> (1,494)
Narcotane

>  <Target> (1,494)
Others

>  <Form> (1,494)
Free Base

>  <URL> (1,494)
http://www.selleckchem.com/products/halothane.html

>  <CAS Number> (1,494)
151-67-7

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2.509

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0

>  <HBD_Count> (1,494)
0

>  <Num_RotatableBonds> (1,494)
1

$$$$
Terpin (hydrate).cdx
csChFnd80/03021816032D

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2366

>  <Formula> (1,495)
C10H22O3

>  <MolWeight> (1,495)
190.27988

>  <Item Name> (1,495)
Terpin (hydrate)

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S4577

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N/A

>  <Target> (1,495)
Others

>  <Form> (1,495)
Free Base

>  <URL> (1,495)
http://www.selleckchem.com/products/terpin-hydrate.html

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2451-01-6

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1.174

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0

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0

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1

$$$$
Triacetin.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,496)
2367

>  <Formula> (1,496)
C9H14O6

>  <MolWeight> (1,496)
218.20386

>  <Item Name> (1,496)
Triacetin

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S4581

>  <Synonyms> (1,496)
Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,496)
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>  <Form> (1,496)
Free Base

>  <URL> (1,496)
http://www.selleckchem.com/products/triacetin.html

>  <CAS Number> (1,496)
102-76-1

>  <ALogP> (1,496)
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8

$$$$
Xylitol.cdx
csChFnd80/03021816032D

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2368

>  <Formula> (1,497)
C5H12O5

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152.14578

>  <Item Name> (1,497)
Xylitol

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S4546

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Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

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>  <Form> (1,497)
Free Base

>  <URL> (1,497)
http://www.selleckchem.com/products/xylitol.html

>  <CAS Number> (1,497)
87-99-0

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$$$$
Urethane.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,498)
2369

>  <Formula> (1,498)
C3H7NO2

>  <MolWeight> (1,498)
89.09318

>  <Item Name> (1,498)
Urethane

>  <Catalog Number> (1,498)
S4544

>  <Synonyms> (1,498)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,498)
Others

>  <Form> (1,498)
Free Base

>  <URL> (1,498)
http://www.selleckchem.com/products/urethane.html

>  <CAS Number> (1,498)
51-79-6

>  <ALogP> (1,498)
0.159

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2

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1

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2

$$$$
GSK2292767.cdx
csChFnd80/03021816032D

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N/A

>  <Target> (1,500)
c-Met

>  <Form> (1,500)
Free Base

>  <URL> (1,500)
http://www.selleckchem.com/products/amg-337.html

>  <CAS Number> (1,500)
1173699-31-4

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$$$$
SKF96365.cdx
csChFnd80/03021816032D

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>  <Formula> (1,501)
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Calcium Channel

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$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/03021816032D

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>  <Formula> (1,502)
C7H8O

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Free Base

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S4599 Benzyl benzoate.cdx
csChFnd80/03021816032D

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Benzyl benzoate

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S4599

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Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

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Others

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Free Base

>  <URL> (1,503)
http://www.selleckchem.com/products/benzyl-benzoate.html

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120-51-4

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S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,504)
2376

>  <Formula> (1,504)
C36H42ClN3O6

>  <MolWeight> (1,504)
648.18818

>  <Item Name> (1,504)
Lercanidipine (hydrochloride)

>  <Catalog Number> (1,504)
S4597

>  <Synonyms> (1,504)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,504)
Calcium Channel

>  <Form> (1,504)
hydrochloride

>  <URL> (1,504)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

>  <CAS Number> (1,504)
132866-11-6

>  <ALogP> (1,504)
6.514

>  <HBA_Count> (1,504)
4

>  <HBD_Count> (1,504)
1

>  <Num_RotatableBonds> (1,504)
14

$$$$
S4596 Cefixime.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,505)
2377

>  <Formula> (1,505)
C16H15N5O7S2

>  <MolWeight> (1,505)
453.4496

>  <Item Name> (1,505)
Cefixime

>  <Catalog Number> (1,505)
S4596

>  <Synonyms> (1,505)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,505)
Antifection

>  <Form> (1,505)
Free Base

>  <URL> (1,505)
http://www.selleckchem.com/products/cefixime.html

>  <CAS Number> (1,505)
79350-37-1

>  <ALogP> (1,505)
-0.651

>  <HBA_Count> (1,505)
7

>  <HBD_Count> (1,505)
2

>  <Num_RotatableBonds> (1,505)
8

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,506)
2378

>  <Formula> (1,506)
C14H13N8NaO4S3

>  <MolWeight> (1,506)
476.48899

>  <Item Name> (1,506)
Cefazolin Sodium

>  <Catalog Number> (1,506)
S4595

>  <Synonyms> (1,506)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,506)
Antifection

>  <Form> (1,506)
Free Base

>  <URL> (1,506)
http://www.selleckchem.com/products/cefazolin-sodium.html

>  <CAS Number> (1,506)
27164-46-1

>  <ALogP> (1,506)
-2.807

>  <HBA_Count> (1,506)
7

>  <HBD_Count> (1,506)
1

>  <Num_RotatableBonds> (1,506)
7

$$$$
S4591 Nitroxoline.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,507)
2379

>  <Formula> (1,507)
C9H6N2O3

>  <MolWeight> (1,507)
190.15554

>  <Item Name> (1,507)
Nitroxoline

>  <Catalog Number> (1,507)
S4591

>  <Synonyms> (1,507)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,507)
Topoisomerase

>  <Form> (1,507)
Free Base

>  <URL> (1,507)
http://www.selleckchem.com/products/nitroxoline.html

>  <CAS Number> (1,507)
4008-48-4

>  <ALogP> (1,507)
1.668

>  <HBA_Count> (1,507)
1

>  <HBD_Count> (1,507)
1

>  <Num_RotatableBonds> (1,507)
1

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/03021816032D

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>  <Formula> (1,508)
C13H13N3O5S2

>  <MolWeight> (1,508)
355.38942

>  <Item Name> (1,508)
Succinylsulfathiazole

>  <Catalog Number> (1,508)
S4585

>  <Synonyms> (1,508)
Succinylsulphathiazole

>  <Target> (1,508)
Antifection

>  <Form> (1,508)
Free Base

>  <URL> (1,508)
http://www.selleckchem.com/products/succinylsulfathiazole.html

>  <CAS Number> (1,508)
116-43-8

>  <ALogP> (1,508)
0.28

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5

>  <HBD_Count> (1,508)
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7

$$$$
S4584 Butylparaben.cdx
csChFnd80/03021816032D

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>  <Formula> (1,509)
C11H14O3

>  <MolWeight> (1,509)
194.22706

>  <Item Name> (1,509)
Butylparaben

>  <Catalog Number> (1,509)
S4584

>  <Synonyms> (1,509)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (1,509)
Antifection

>  <Form> (1,509)
Free Base

>  <URL> (1,509)
http://www.selleckchem.com/products/butylparaben.html

>  <CAS Number> (1,509)
94-26-8

>  <ALogP> (1,509)
2.772

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>  <HBD_Count> (1,509)
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5

$$$$
S4583 Butamben.cdx
csChFnd80/03021816032D

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2382

>  <Formula> (1,510)
C11H15NO2

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193.2423

>  <Item Name> (1,510)
Butamben

>  <Catalog Number> (1,510)
S4583

>  <Synonyms> (1,510)
Butyl 4-aminobenzoate

>  <Target> (1,510)
Others

>  <Form> (1,510)
Free Base

>  <URL> (1,510)
http://www.selleckchem.com/products/butamben.html

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94-25-7

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2.267

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1

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5

$$$$
S4580 Hydroquinone.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,511)
2383

>  <Formula> (1,511)
C6H6O2

>  <MolWeight> (1,511)
110.11064

>  <Item Name> (1,511)
Hydroquinone

>  <Catalog Number> (1,511)
S4580

>  <Synonyms> (1,511)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (1,511)
ROS

>  <Form> (1,511)
Free Base

>  <URL> (1,511)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (1,511)
123-31-9

>  <ALogP> (1,511)
1.346

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0

>  <HBD_Count> (1,511)
2

>  <Num_RotatableBonds> (1,511)
0

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,512)
2384

>  <Formula> (1,512)
C13H12N2O3S

>  <MolWeight> (1,512)
276.31098

>  <Item Name> (1,512)
Sulfabenzamide

>  <Catalog Number> (1,512)
S4576

>  <Synonyms> (1,512)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,512)
Antifection

>  <Form> (1,512)
Free Base

>  <URL> (1,512)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (1,512)
127-71-9

>  <ALogP> (1,512)
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$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/03021816032D

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2385

>  <Formula> (1,513)
C7H9ClN2O

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>  <Item Name> (1,513)
Pralidoxime (chloride)

>  <Catalog Number> (1,513)
S4575

>  <Synonyms> (1,513)
2-PAM (chloride)

>  <Target> (1,513)
AChR

>  <Form> (1,513)
Free Base

>  <URL> (1,513)
http://www.selleckchem.com/products/pralidoxime-chloride.html

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51-15-0

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1

$$$$
Cefuroxime sodium.cdx
csChFnd80/03021816032D

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 27 29  2  0  0  0  0
  6 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,514)
2386

>  <Formula> (1,514)
C16H15N4NaO8S

>  <MolWeight> (1,514)
446.36707

>  <Item Name> (1,514)
Cefuroxime sodium

>  <Catalog Number> (1,514)
S4620

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
Antifection

>  <Form> (1,514)
Free Base

>  <URL> (1,514)
http://www.selleckchem.com/products/cefuroxime-sodium.html

>  <CAS Number> (1,514)
56238-63-2

>  <ALogP> (1,514)
-1.877

>  <HBA_Count> (1,514)
7

>  <HBD_Count> (1,514)
2

>  <Num_RotatableBonds> (1,514)
8

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,515)
2387

>  <Formula> (1,515)
C20H27ClN2O4

>  <MolWeight> (1,515)
394.89238

>  <Item Name> (1,515)
Itopride hydrochloride

>  <Catalog Number> (1,515)
S4619

>  <Synonyms> (1,515)
Ganaton, HSR803

>  <Target> (1,515)
AChR

>  <Form> (1,515)
hydrochloride

>  <URL> (1,515)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (1,515)
122892-31-3

>  <ALogP> (1,515)
3.093

>  <HBA_Count> (1,515)
4

>  <HBD_Count> (1,515)
1

>  <Num_RotatableBonds> (1,515)
9

$$$$
S4574 Piperazine.cdx
csChFnd80/03021816032D

  6  6  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
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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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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,516)
2388

>  <Formula> (1,516)
C4H10N2

>  <MolWeight> (1,516)
86.1356

>  <Item Name> (1,516)
Piperazine

>  <Catalog Number> (1,516)
S4574

>  <Synonyms> (1,516)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (1,516)
GABA Receptor

>  <Form> (1,516)
Free Base

>  <URL> (1,516)
http://www.selleckchem.com/products/piperazine.html

>  <CAS Number> (1,516)
110-85-0

>  <ALogP> (1,516)
-0.795

>  <HBA_Count> (1,516)
0

>  <HBD_Count> (1,516)
2

>  <Num_RotatableBonds> (1,516)
0

$$$$
Sisomicin sulfate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,517)
2389

>  <Formula> (1,517)
C38H84N10O34S5

>  <MolWeight> (1,517)
1385.44516

>  <Item Name> (1,517)
Sisomicin sulfate

>  <Catalog Number> (1,517)
S4540

>  <Synonyms> (1,517)
N/A

>  <Target> (1,517)
Antifectio

>  <Form> (1,517)
Free Base

>  <URL> (1,517)
http://www.selleckchem.com/products/sisomicin-sulfate.html

>  <CAS Number> (1,517)
53179-09-2

>  <ALogP> (1,517)
-12.405

>  <HBA_Count> (1,517)
8

>  <HBD_Count> (1,517)
14

>  <Num_RotatableBonds> (1,517)
12

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,518)
2390

>  <Formula> (1,518)
C20H28Cl3N3O3

>  <MolWeight> (1,518)
464.81362

>  <Item Name> (1,518)
Amodiaquin (dihydrochloride dihydrate)

>  <Catalog Number> (1,518)
S4589

>  <Synonyms> (1,518)
N/A

>  <Target> (1,518)
Transferase,Histone 

>  <Form> (1,518)
dihydrochloride dihydrate

>  <URL> (1,518)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

>  <CAS Number> (1,518)
6398-98-7

>  <ALogP> (1,518)
5.109

>  <HBA_Count> (1,518)
1

>  <HBD_Count> (1,518)
2

>  <Num_RotatableBonds> (1,518)
6

$$$$
NQDI-1.cdx
csChFnd80/03021816032D

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    3.6373    3.5000    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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  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,519)
2391

>  <Formula> (1,519)
C19H13NO4

>  <MolWeight> (1,519)
319.31082

>  <Item Name> (1,519)
NQDI-1

>  <Catalog Number> (1,519)
S8289

>  <Synonyms> (1,519)
N/A

>  <Target> (1,519)
Caspase

>  <Form> (1,519)
Free Base

>  <URL> (1,519)
http://www.selleckchem.com/products/nqdi-1.html

>  <CAS Number> (1,519)
175026-96-7

>  <ALogP> (1,519)
2.469

>  <HBA_Count> (1,519)
4

>  <HBD_Count> (1,519)
1

>  <Num_RotatableBonds> (1,519)
3

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/03021816032D

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    5.8674    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2676    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0377    5.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    7.3408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5775    3.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  3 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,520)
2393

>  <Formula> (1,520)
C13H6Cl6O2

>  <MolWeight> (1,520)
406.90354

>  <Item Name> (1,520)
Hexachlorophene

>  <Catalog Number> (1,520)
S4632

>  <Synonyms> (1,520)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (1,520)
Potassium Channel

>  <Form> (1,520)
Free Base

>  <URL> (1,520)
http://www.selleckchem.com/products/hexachlorophene.html

>  <CAS Number> (1,520)
70-30-4

>  <ALogP> (1,520)
7.307

>  <HBA_Count> (1,520)
0

>  <HBD_Count> (1,520)
2

>  <Num_RotatableBonds> (1,520)
2

$$$$
S4630 Diazoxide.cdx
csChFnd80/03021816032D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,521)
2394

>  <Formula> (1,521)
C8H7ClN2O2S

>  <MolWeight> (1,521)
230.67138

>  <Item Name> (1,521)
Diazoxide

>  <Catalog Number> (1,521)
S4630

>  <Synonyms> (1,521)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,521)
Potassium Channel

>  <Form> (1,521)
Free Base

>  <URL> (1,521)
http://www.selleckchem.com/products/diazoxide.html

>  <CAS Number> (1,521)
364-98-7

>  <ALogP> (1,521)
1.196

>  <HBA_Count> (1,521)
3

>  <HBD_Count> (1,521)
1

>  <Num_RotatableBonds> (1,521)
0

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/03021816032D

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    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,522)
2395

>  <Formula> (1,522)
C23H21ClO3

>  <MolWeight> (1,522)
380.86404

>  <Item Name> (1,522)
Chlorotrianisene

>  <Catalog Number> (1,522)
S4629

>  <Synonyms> (1,522)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,522)
Estrogen/progestogen Receptor

>  <Form> (1,522)
Free Base

>  <URL> (1,522)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (1,522)
569-57-3

>  <ALogP> (1,522)
5.614

>  <HBA_Count> (1,522)
3

>  <HBD_Count> (1,522)
0

>  <Num_RotatableBonds> (1,522)
6

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,523)
2396

>  <Formula> (1,523)
C23H20N2O3S

>  <MolWeight> (1,523)
404.4815

>  <Item Name> (1,523)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (1,523)
S4628

>  <Synonyms> (1,523)
G-28315, NSC 75925

>  <Target> (1,523)
COX

>  <Form> (1,523)
Free Base

>  <URL> (1,523)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (1,523)
57-96-5

>  <ALogP> (1,523)
3.434

>  <HBA_Count> (1,523)
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>  <HBD_Count> (1,523)
0

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6

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,524)
2397

>  <Formula> (1,524)
C7H11NO2

>  <MolWeight> (1,524)
141.16774

>  <Item Name> (1,524)
Ethosuximide

>  <Catalog Number> (1,524)
S4626

>  <Synonyms> (1,524)
N/A

>  <Target> (1,524)
Calcium Channel

>  <Form> (1,524)
Free Base

>  <URL> (1,524)
http://www.selleckchem.com/products/ethosuximide.html

>  <CAS Number> (1,524)
77-67-8

>  <ALogP> (1,524)
0.543

>  <HBA_Count> (1,524)
2

>  <HBD_Count> (1,524)
1

>  <Num_RotatableBonds> (1,524)
1

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,525)
2398

>  <Formula> (1,525)
C17H20ClNO6S

>  <MolWeight> (1,525)
401.8618

>  <Item Name> (1,525)
Fenoldopam (mesylate)

>  <Catalog Number> (1,525)
S4618

>  <Synonyms> (1,525)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,525)
Dopamine Receptor

>  <Form> (1,525)
mesylate

>  <URL> (1,525)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (1,525)
67227-57-0

>  <ALogP> (1,525)
2.639

>  <HBA_Count> (1,525)
0

>  <HBD_Count> (1,525)
4

>  <Num_RotatableBonds> (1,525)
1

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,526)
2399

>  <Formula> (1,526)
C18H28BrNO2

>  <MolWeight> (1,526)
370.32442

>  <Item Name> (1,526)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (1,526)
S4617

>  <Synonyms> (1,526)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,526)
AChR

>  <Form> (1,526)
hydrobromide

>  <URL> (1,526)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (1,526)
6700-34-1

>  <ALogP> (1,526)
3.958

>  <HBA_Count> (1,526)
1

>  <HBD_Count> (1,526)
0

>  <Num_RotatableBonds> (1,526)
1

$$$$
Tubercidin.cdx
csChFnd80/03021816032D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,527)
2400

>  <Formula> (1,527)
C11H14N4O4

>  <MolWeight> (1,527)
266.25326

>  <Item Name> (1,527)
Tubercidin

>  <Catalog Number> (1,527)
S8095

>  <Synonyms> (1,527)
7-deaza-adenosine

>  <Target> (1,527)
DNA/RNA Synthesis

>  <Form> (1,527)
Free Base

>  <URL> (1,527)
http://www.selleckchem.com/products/tubercidin.html

>  <CAS Number> (1,527)
69-33-0

>  <ALogP> (1,527)
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2

$$$$
L755507.cdx
csChFnd80/03021816032D

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   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4443    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    6.2830    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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 31 24  1  0  0  0  0
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 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,528)
2401

>  <Formula> (1,528)
C30H40N4O6S

>  <MolWeight> (1,528)
584.7268

>  <Item Name> (1,528)
L755507

>  <Catalog Number> (1,528)
S7974

>  <Synonyms> (1,528)
N/A

>  <Target> (1,528)
Adrenergic Receptor

>  <Form> (1,528)
Free Base

>  <URL> (1,528)
http://www.selleckchem.com/products/l755507.html

>  <CAS Number> (1,528)
159182-43-1

>  <ALogP> (1,528)
4.413

>  <HBA_Count> (1,528)
4

>  <HBD_Count> (1,528)
6

>  <Num_RotatableBonds> (1,528)
17

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/03021816032D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,529)
2402

>  <Formula> (1,529)
C6H15ClF2N2O3

>  <MolWeight> (1,529)
236.6447064

>  <Item Name> (1,529)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (1,529)
S4582

>  <Synonyms> (1,529)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (1,529)
Decarboxylase

>  <Form> (1,529)
hydrochloride hydrate

>  <URL> (1,529)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (1,529)
96020-91-6

>  <ALogP> (1,529)
-3.046

>  <HBA_Count> (1,529)
1

>  <HBD_Count> (1,529)
2

>  <Num_RotatableBonds> (1,529)
5

$$$$
S4640 Lesinurad.cdx
csChFnd80/03021816032D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,530)
2404

>  <Formula> (1,530)
C17H14BrN3O2S

>  <MolWeight> (1,530)
404.28096

>  <Item Name> (1,530)
Lesinurad

>  <Catalog Number> (1,530)
S4640

>  <Synonyms> (1,530)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,530)
Others

>  <Form> (1,530)
Free Base

>  <URL> (1,530)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (1,530)
878672-00-5

>  <ALogP> (1,530)
4.257

>  <HBA_Count> (1,530)
3

>  <HBD_Count> (1,530)
0

>  <Num_RotatableBonds> (1,530)
5

$$$$
S4612 Dapson.cdx
csChFnd80/03021816032D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,531)
2406

>  <Formula> (1,531)
C12H12N2O2S

>  <MolWeight> (1,531)
248.30088

>  <Item Name> (1,531)
Dapson

>  <Catalog Number> (1,531)
S4612

>  <Synonyms> (1,531)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone,

>  <Target> (1,531)
Antifection

>  <Form> (1,531)
Free Base

>  <URL> (1,531)
http://www.selleckchem.com/products/dapson.html

>  <CAS Number> (1,531)
80-08-0

>  <ALogP> (1,531)
1.439

>  <HBA_Count> (1,531)
2

>  <HBD_Count> (1,531)
2

>  <Num_RotatableBonds> (1,531)
2

$$$$
S4610 Mebendazole.cdx
csChFnd80/03021816032D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,532)
2407

>  <Formula> (1,532)
C16H13N3O3

>  <MolWeight> (1,532)
295.29272

>  <Item Name> (1,532)
Mebendazole

>  <Catalog Number> (1,532)
S4610

>  <Synonyms> (1,532)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,532)
Antifection

>  <Form> (1,532)
Free Base

>  <URL> (1,532)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (1,532)
31431-39-7

>  <ALogP> (1,532)
3.055

>  <HBA_Count> (1,532)
4

>  <HBD_Count> (1,532)
2

>  <Num_RotatableBonds> (1,532)
4

$$$$
S4605 Folic acid.cdx
csChFnd80/03021816032D

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    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
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    1.2124    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
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.9119   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  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> (1,533)
2408

>  <Formula> (1,533)
C19H19N7O6

>  <MolWeight> (1,533)
441.39746

>  <Item Name> (1,533)
Folic acid

>  <Catalog Number> (1,533)
S4605

>  <Synonyms> (1,533)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,533)
Vitamin

>  <Form> (1,533)
Free Base

>  <URL> (1,533)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (1,533)
59-30-3

>  <ALogP> (1,533)
-0.232

>  <HBA_Count> (1,533)
7

>  <HBD_Count> (1,533)
4

>  <Num_RotatableBonds> (1,533)
9

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/03021816032D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   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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A   27
0.5H2O
M  END
>  <Mol_ID> (1,534)
2409

>  <Formula> (1,534)
C18H20FN3O4R

>  <MolWeight> (1,534)
361.3675032

>  <Item Name> (1,534)
Levofloxacin hydrate

>  <Catalog Number> (1,534)
S4604

>  <Synonyms> (1,534)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate,

>  <Target> (1,534)
Topoisomerase

>  <Form> (1,534)
hydrate

>  <URL> (1,534)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

>  <CAS Number> (1,534)
138199-71-0

>  <ALogP> (1,534)
-0.64

>  <HBA_Count> (1,534)
3

>  <HBD_Count> (1,534)
0

>  <Num_RotatableBonds> (1,534)
2

$$$$
S4603 Gallic acid.cdx
csChFnd80/03021816032D

 12 12  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
    2.4249    4.2000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
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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> (1,535)
2410

>  <Formula> (1,535)
C7H6O5

>  <MolWeight> (1,535)
170.11954

>  <Item Name> (1,535)
Gallic acid

>  <Catalog Number> (1,535)
S4603

>  <Synonyms> (1,535)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,535)
ROS

>  <Form> (1,535)
Free Base

>  <URL> (1,535)
http://www.selleckchem.com/products/gallic-acid.html

>  <CAS Number> (1,535)
149-91-7

>  <ALogP> (1,535)
0.733

>  <HBA_Count> (1,535)
1

>  <HBD_Count> (1,535)
3

>  <Num_RotatableBonds> (1,535)
1

$$$$
S4609 Diflunisal.cdx
csChFnd80/03021816032D

 18 19  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
    4.8497    2.1000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,536)
2411

>  <Formula> (1,536)
C13H8F2O3

>  <MolWeight> (1,536)
250.1976264

>  <Item Name> (1,536)
Diflunisal

>  <Catalog Number> (1,536)
S4609

>  <Synonyms> (1,536)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,536)
COX

>  <Form> (1,536)
Free Base

>  <URL> (1,536)
http://www.selleckchem.com/products/diflunisal.html

>  <CAS Number> (1,536)
22494-42-4

>  <ALogP> (1,536)
3.147

>  <HBA_Count> (1,536)
1

>  <HBD_Count> (1,536)
1

>  <Num_RotatableBonds> (1,536)
2

$$$$
S4638 Desogestrel.cdx
csChFnd80/03021816032D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7964    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8824    6.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
  3 26  1  6  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (1,537)
2412

>  <Formula> (1,537)
C22H30O

>  <MolWeight> (1,537)
310.473

>  <Item Name> (1,537)
Desogestrel

>  <Catalog Number> (1,537)
S4638

>  <Synonyms> (1,537)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (1,537)
Estrogen/progestogen Receptor

>  <Form> (1,537)
Free Base

>  <URL> (1,537)
http://www.selleckchem.com/products/desogestrel.html

>  <CAS Number> (1,537)
54024-22-5

>  <ALogP> (1,537)
5.828

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0

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0

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1

$$$$
Kobe0065.cdx
csChFnd80/03021816032D

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>  <Formula> (1,538)
C15H11ClF3N5O4S

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449.7921496

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Kobe0065

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S8303

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N/A

>  <Target> (1,538)
Rho

>  <Form> (1,538)
Free Base

>  <URL> (1,538)
http://www.selleckchem.com/products/kobe0065.html

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436133-68-5

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$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/03021816032D

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2415

>  <Formula> (1,539)
C26H26N6O2S

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Olmutinib (HM61713, BI 1482694)

>  <Catalog Number> (1,539)
S8294

>  <Synonyms> (1,539)
BI 1482694, HM61713, HM71224

>  <Target> (1,539)
EGFR

>  <Form> (1,539)
Free Base

>  <URL> (1,539)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

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1353550-13-6

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$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/03021816032D

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5,5-Dimethyloxazolidine-2,4-dione

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S4624

>  <Synonyms> (1,540)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (1,540)
Others

>  <Form> (1,540)
bromide

>  <URL> (1,540)
http://www.selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

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3166-62-9

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$$$$
S4656 Parecoxib.cdx
csChFnd80/03021816032D

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>  <Item Name> (1,541)
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>  <Catalog Number> (1,541)
S4656

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SC-69124, Valus-P, Vorth-P

>  <Target> (1,541)
COX

>  <Form> (1,541)
Free Base

>  <URL> (1,541)
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198470-84-7

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$$$$
S4653 L-Ornithine.cdx
csChFnd80/03021816032D

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>  <Formula> (1,542)
C5H12N2O2

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>  <Item Name> (1,542)
L-Ornithine

>  <Catalog Number> (1,542)
S4653

>  <Synonyms> (1,542)
(S)-2,5-Diaminopentanoic acid

>  <Target> (1,542)
Others

>  <Form> (1,542)
Free Base

>  <URL> (1,542)
http://www.selleckchem.com/products/l-ornithine.html

>  <CAS Number> (1,542)
70-26-8

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-3.697

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4

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,543)
2419

>  <Formula> (1,543)
C14H12O6S

>  <MolWeight> (1,543)
308.30648

>  <Item Name> (1,543)
Sulisobenzone

>  <Catalog Number> (1,543)
S4652

>  <Synonyms> (1,543)
Benzophenone-4, Sungard

>  <Target> (1,543)
Others

>  <Form> (1,543)
Free Base

>  <URL> (1,543)
http://www.selleckchem.com/products/sulisobenzone.html

>  <CAS Number> (1,543)
4065-45-6

>  <ALogP> (1,543)
2.308

>  <HBA_Count> (1,543)
2

>  <HBD_Count> (1,543)
1

>  <Num_RotatableBonds> (1,543)
4

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,544)
2420

>  <Formula> (1,544)
C32H35ClN18O10S6

>  <MolWeight> (1,544)
1059.5779

>  <Item Name> (1,544)
Cefmenoxime hydrochloride

>  <Catalog Number> (1,544)
S4647

>  <Synonyms> (1,544)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,544)
Antifection

>  <Form> (1,544)
hydrochloride

>  <URL> (1,544)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

>  <CAS Number> (1,544)
75738-58-8

>  <ALogP> (1,544)
-1.031

>  <HBA_Count> (1,544)
18

>  <HBD_Count> (1,544)
4

>  <Num_RotatableBonds> (1,544)
16

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,545)
2421

>  <Formula> (1,545)
C20H37NaO7S

>  <MolWeight> (1,545)
444.55835

>  <Item Name> (1,545)
Docusate Sodium

>  <Catalog Number> (1,545)
S4588

>  <Synonyms> (1,545)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,545)
Opioid Receptor

>  <Form> (1,545)
sodium salt

>  <URL> (1,545)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (1,545)
577-11-7

>  <ALogP> (1,545)
3.172

>  <HBA_Count> (1,545)
4

>  <HBD_Count> (1,545)
0

>  <Num_RotatableBonds> (1,545)
18

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/03021816032D

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    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,546)
2422

>  <Formula> (1,546)
C4H6N2

>  <MolWeight> (1,546)
82.10384

>  <Item Name> (1,546)
Fomepizole (Antizol)

>  <Catalog Number> (1,546)
S1717

>  <Synonyms> (1,546)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,546)
5-alpha Reductase

>  <Form> (1,546)
Free Base

>  <URL> (1,546)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (1,546)
7554-65-6

>  <ALogP> (1,546)
0.76

>  <HBA_Count> (1,546)
1

>  <HBD_Count> (1,546)
1

>  <Num_RotatableBonds> (1,546)
0

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/03021816032D

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    3.9398    2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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 11  4  2  0  0  0  0
 13  4  1  0  0  0  0
  5  9  1  1  0  0  0
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 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,547)
2423

>  <Formula> (1,547)
C17H16N2O3

>  <MolWeight> (1,547)
296.32054

>  <Item Name> (1,547)
Eslicarbazepine Acetate

>  <Catalog Number> (1,547)
S4657

>  <Synonyms> (1,547)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,547)
Others

>  <Form> (1,547)
Free Base

>  <URL> (1,547)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

>  <CAS Number> (1,547)
236395-14-5

>  <ALogP> (1,547)
2.4

>  <HBA_Count> (1,547)
3

>  <HBD_Count> (1,547)
1

>  <Num_RotatableBonds> (1,547)
2

$$$$
S4645 Armodafinil.cdx
csChFnd80/03021816032D

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    4.8439    4.8738    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4618    4.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 19 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,548)
2425

>  <Formula> (1,548)
C15H15NO2S

>  <MolWeight> (1,548)
273.3501

>  <Item Name> (1,548)
Armodafinil

>  <Catalog Number> (1,548)
S4645

>  <Synonyms> (1,548)
CEP-10953, CRL 40982, Armodafinil

>  <Target> (1,548)
GABA Receptor

>  <Form> (1,548)
Free Base

>  <URL> (1,548)
http://www.selleckchem.com/products/armodafinil.html

>  <CAS Number> (1,548)
112111-43-0

>  <ALogP> (1,548)
1.733

>  <HBA_Count> (1,548)
2

>  <HBD_Count> (1,548)
1

>  <Num_RotatableBonds> (1,548)
5

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/03021816032D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,549)
2426

>  <Formula> (1,549)
C17H16FN6O6P

>  <MolWeight> (1,549)
450.3177042

>  <Item Name> (1,549)
Tedizolid Phosphate

>  <Catalog Number> (1,549)
S4641

>  <Synonyms> (1,549)
TR-701FA

>  <Target> (1,549)
Antifection

>  <Form> (1,549)
Free Base

>  <URL> (1,549)
http://www.selleckchem.com/products/tedizolid-phosphate.html

>  <CAS Number> (1,549)
856867-55-5

>  <ALogP> (1,549)
1.712

>  <HBA_Count> (1,549)
7

>  <HBD_Count> (1,549)
0

>  <Num_RotatableBonds> (1,549)
6

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,550)
2427

>  <Formula> (1,550)
C10H9N4NaO2S

>  <MolWeight> (1,550)
272.25883

>  <Item Name> (1,550)
Sodium sulfadiazine

>  <Catalog Number> (1,550)
S4634

>  <Synonyms> (1,550)
Sulfadiazin-natrium

>  <Target> (1,550)
Antifection

>  <Form> (1,550)
Sodium salt

>  <URL> (1,550)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

>  <CAS Number> (1,550)
547-32-0

>  <ALogP> (1,550)
0.417

>  <HBA_Count> (1,550)
4

>  <HBD_Count> (1,550)
1

>  <Num_RotatableBonds> (1,550)
3

$$$$
S4606 Glutathione.cdx
csChFnd80/03021816032D

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Glutathione

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Triclosan.cdx
csChFnd80/03021816032D

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Triclosan

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Irgasan, Cloxifenolum

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Antifection

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Free Base

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3380-34-5

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$$$$
IMR-1.cdx
csChFnd80/03021816032D

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>  <Formula> (1,553)
C15H15NO5S2

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IMR-1

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S8280

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N/A

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Gamma-secretase

>  <Form> (1,553)
Free Base

>  <URL> (1,553)
http://www.selleckchem.com/products/imr-1.html

>  <CAS Number> (1,553)
310456-65-6

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$$$$
IQ-1.cdx
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>  <Item Name> (1,554)
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N/A

>  <Target> (1,554)
Wnt/beta-catenin

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Free Base

>  <URL> (1,554)
http://www.selleckchem.com/products/iq-1.html

>  <CAS Number> (1,554)
331001-62-8

>  <ALogP> (1,554)
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$$$$
5-Iodotubercidin.cdx
csChFnd80/03021816032D

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2433

>  <Formula> (1,555)
C11H13IN4O4

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>  <Item Name> (1,555)
5-Iodotubercidin

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S8314

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NSC 113939, 5-ITu

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Adenosine Receptor

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Free Base

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http://www.selleckchem.com/products/5-iodotubercidin.html

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24386-93-4

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$$$$
RS-1.cdx
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,556)
2434

>  <Formula> (1,556)
C20H16Br2N2O3S

>  <MolWeight> (1,556)
524.22564

>  <Item Name> (1,556)
RS-1

>  <Catalog Number> (1,556)
S8234

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
Others

>  <Form> (1,556)
Free Base

>  <URL> (1,556)
http://www.selleckchem.com/products/rs-1.html

>  <CAS Number> (1,556)
312756-74-4

>  <ALogP> (1,556)
4.606

>  <HBA_Count> (1,556)
3

>  <HBD_Count> (1,556)
2

>  <Num_RotatableBonds> (1,556)
6

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/03021816032D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0984    2.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8915    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6407    3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    2.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.2373    7.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547    9.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    0.0000    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
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
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 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,557)
2435

>  <Formula> (1,557)
C24H34O5

>  <MolWeight> (1,557)
402.52376

>  <Item Name> (1,557)
Dehydrocholic acid

>  <Catalog Number> (1,557)
S4562

>  <Synonyms> (1,557)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (1,557)
Others

>  <Form> (1,557)
Free Base

>  <URL> (1,557)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (1,557)
81-23-2

>  <ALogP> (1,557)
2.784

>  <HBA_Count> (1,557)
4

>  <HBD_Count> (1,557)
0

>  <Num_RotatableBonds> (1,557)
4

$$$$
S4550 Azelaic acid.cdx
csChFnd80/03021816032D

 13 12  0  0  0  0  0  0  0  0999 V2000
    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   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
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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> (1,558)
2436

>  <Formula> (1,558)
C9H16O4

>  <MolWeight> (1,558)
188.22094

>  <Item Name> (1,558)
Azelaic acid

>  <Catalog Number> (1,558)
S4550

>  <Synonyms> (1,558)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,558)
Antifection

>  <Form> (1,558)
Free Base

>  <URL> (1,558)
http://www.selleckchem.com/products/azelaic-acid.html

>  <CAS Number> (1,558)
123-99-9

>  <ALogP> (1,558)
1.921

>  <HBA_Count> (1,558)
2

>  <HBD_Count> (1,558)
0

>  <Num_RotatableBonds> (1,558)
8

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/03021816032D

 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
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    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
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    1.2135    1.3907    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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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,559)
2437

>  <Formula> (1,559)
C14H12O4

>  <MolWeight> (1,559)
244.24268

>  <Item Name> (1,559)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Catalog Number> (1,559)
S4607

>  <Synonyms> (1,559)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (1,559)
Others

>  <Form> (1,559)
Free Base

>  <URL> (1,559)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

>  <CAS Number> (1,559)
131-53-3

>  <ALogP> (1,559)
2.733

>  <HBA_Count> (1,559)
2

>  <HBD_Count> (1,559)
2

>  <Num_RotatableBonds> (1,559)
3

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/03021816032D

 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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  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
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  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
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 17 34  1  6  0  0  0
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 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,560)
2439

>  <Formula> (1,560)
C27H40O4

>  <MolWeight> (1,560)
428.6041

>  <Item Name> (1,560)
Hydroxyprogesterone caproate

>  <Catalog Number> (1,560)
S4674

>  <Synonyms> (1,560)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,560)
Estrogen/progestogen Receptor

>  <Form> (1,560)
Free Base

>  <URL> (1,560)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

>  <CAS Number> (1,560)
630-56-8

>  <ALogP> (1,560)
5.539

>  <HBA_Count> (1,560)
4

>  <HBD_Count> (1,560)
0

>  <Num_RotatableBonds> (1,560)
7

$$$$
S4684 Sildenafil.cdx
csChFnd80/03021816032D

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Sildenafil

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>  <Synonyms> (1,561)
Revatio, UK-92480, Viagra

>  <Target> (1,561)
PDE

>  <Form> (1,561)
Free Base

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

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139755-83-2

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$$$$
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csChFnd80/03021816032D

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Sildenafil Mesylate

>  <Catalog Number> (1,562)
S4683

>  <Synonyms> (1,562)
N/A

>  <Target> (1,562)
PDE

>  <Form> (1,562)
Mesylate

>  <URL> (1,562)
http://www.selleckchem.com/products/sildenafil-mesylate.html

>  <CAS Number> (1,562)
1308285-21-3

>  <ALogP> (1,562)
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$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,563)
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>  <Formula> (1,563)
C9H10Cl3N3O

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>  <Item Name> (1,563)
Guanfacine Hydrochloride

>  <Catalog Number> (1,563)
S4693

>  <Synonyms> (1,563)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,563)
5-HT Receptor

>  <Form> (1,563)
hydrochloride

>  <URL> (1,563)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

>  <CAS Number> (1,563)
29110-48-3

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$$$$
S4691 Oxybenzone.cdx
csChFnd80/03021816032D

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>  <Formula> (1,564)
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>  <MolWeight> (1,564)
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Oxybenzone

>  <Catalog Number> (1,564)
S4691

>  <Synonyms> (1,564)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (1,564)
Others

>  <Form> (1,564)
Free Base

>  <URL> (1,564)
http://www.selleckchem.com/products/oxybenzone.html

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131-57-7

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S4666 Sivelestat sodium.cdx
csChFnd80/03021816032D

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    8.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 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> (1,565)
2444

>  <Formula> (1,565)
C20H29N2NaO11S

>  <MolWeight> (1,565)
528.50583

>  <Item Name> (1,565)
Sivelestat sodium

>  <Catalog Number> (1,565)
S4666

>  <Synonyms> (1,565)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,565)
Serine Protease

>  <Form> (1,565)
Sodium salt tetrahydrate

>  <URL> (1,565)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (1,565)
201677-61-4

>  <ALogP> (1,565)
0.018

>  <HBA_Count> (1,565)
5

>  <HBD_Count> (1,565)
2

>  <Num_RotatableBonds> (1,565)
9

$$$$
S4664 Molsidomine.cdx
csChFnd80/03021816032D

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    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
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  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
  9 12  1  0  0  0  0
 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> (1,566)
2445

>  <Formula> (1,566)
C9H14N4O4

>  <MolWeight> (1,566)
242.23186

>  <Item Name> (1,566)
Molsidomine

>  <Catalog Number> (1,566)
S4664

>  <Synonyms> (1,566)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,566)
Others

>  <Form> (1,566)
inner salt

>  <URL> (1,566)
http://www.selleckchem.com/products/molsidomine.html

>  <CAS Number> (1,566)
25717-80-0

>  <ALogP> (1,566)
0.42

>  <HBA_Count> (1,566)
5

>  <HBD_Count> (1,566)
0

>  <Num_RotatableBonds> (1,566)
4

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/03021816032D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,567)
2447

>  <Formula> (1,567)
C20H26N2O2

>  <MolWeight> (1,567)
326.43264

>  <Item Name> (1,567)
Hydroquinidine

>  <Catalog Number> (1,567)
S4658

>  <Synonyms> (1,567)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,567)
Others

>  <Form> (1,567)
Free Base

>  <URL> (1,567)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (1,567)
1435-55-8

>  <ALogP> (1,567)
3.124

>  <HBA_Count> (1,567)
2

>  <HBD_Count> (1,567)
1

>  <Num_RotatableBonds> (1,567)
4

$$$$
S4651 Etoricoxib.cdx
csChFnd80/03021816032D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   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
    2.4249    2.1000    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
    4.8497    2.1000    0.0000 C   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
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  2  0  0  0  0
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 18  3  1  0  0  0  0
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 11  4  2  0  0  0  0
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 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
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 19  7  2  0  0  0  0
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 17  8  2  0  0  0  0
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 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,568)
2449

>  <Formula> (1,568)
C18H15ClN2O2S

>  <MolWeight> (1,568)
358.8419

>  <Item Name> (1,568)
Etoricoxib

>  <Catalog Number> (1,568)
S4651

>  <Synonyms> (1,568)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,568)
COX

>  <Form> (1,568)
Free  Base

>  <URL> (1,568)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (1,568)
202409-33-4

>  <ALogP> (1,568)
3.467

>  <HBA_Count> (1,568)
4

>  <HBD_Count> (1,568)
0

>  <Num_RotatableBonds> (1,568)
3

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/03021816032D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,569)
2450

>  <Formula> (1,569)
C20H26N2O2

>  <MolWeight> (1,569)
326.43264

>  <Item Name> (1,569)
Dantrolene sodium hemiheptahydrate

>  <Catalog Number> (1,569)
S4648

>  <Synonyms> (1,569)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,569)
Calcium Channel

>  <Form> (1,569)
Sodium salt hemiheptahydrate

>  <URL> (1,569)
http://www.selleckchem.com/products/dantrolene-sodium.html

>  <CAS Number> (1,569)
24868-20-0

>  <ALogP> (1,569)
3.124

>  <HBA_Count> (1,569)
2

>  <HBD_Count> (1,569)
1

>  <Num_RotatableBonds> (1,569)
4

$$$$
S4646 Ciclesonide.cdx
csChFnd80/03021816032D

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M  END
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2451

>  <Formula> (1,570)
C32H44O7

>  <MolWeight> (1,570)
540.68756

>  <Item Name> (1,570)
Ciclesonide

>  <Catalog Number> (1,570)
S4646

>  <Synonyms> (1,570)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,570)
Others

>  <Form> (1,570)
Free Base

>  <URL> (1,570)
http://www.selleckchem.com/products/ciclesonide.html

>  <CAS Number> (1,570)
126544-47-6

>  <ALogP> (1,570)
4.696

>  <HBA_Count> (1,570)
6

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1

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6

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,571)
2452

>  <Formula> (1,571)
C20H21ClFNO3S

>  <MolWeight> (1,571)
409.9020432

>  <Item Name> (1,571)
Prasugrel Hydrochloride

>  <Catalog Number> (1,571)
S4637

>  <Synonyms> (1,571)
Prasugrel HCl, LY 640315

>  <Target> (1,571)
P2 Receptor

>  <Form> (1,571)
hydrochloride

>  <URL> (1,571)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (1,571)
389574-19-0

>  <ALogP> (1,571)
4.183

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3

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0

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6

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,572)
2453

>  <Formula> (1,572)
C22H34N6O16S4

>  <MolWeight> (1,572)
766.79596

>  <Item Name> (1,572)
Ademetionine disulfate tosylate

>  <Catalog Number> (1,572)
S4515

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
Others

>  <Form> (1,572)
Disulfate tosylate

>  <URL> (1,572)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

>  <CAS Number> (1,572)
97540-22-2

>  <ALogP> (1,572)
-2.814

>  <HBA_Count> (1,572)
4

>  <HBD_Count> (1,572)
4

>  <Num_RotatableBonds> (1,572)
8

$$$$
S4695 D panthenol.cdx
csChFnd80/03021816032D

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    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    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  1  1  0  0  0
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M  END
>  <Mol_ID> (1,573)
2454

>  <Formula> (1,573)
C9H19NO4

>  <MolWeight> (1,573)
205.25146

>  <Item Name> (1,573)
D panthenol

>  <Catalog Number> (1,573)
S4695

>  <Synonyms> (1,573)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,573)
Vitamin

>  <Form> (1,573)
Free Base

>  <URL> (1,573)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (1,573)
81-13-0

>  <ALogP> (1,573)
-1.266

>  <HBA_Count> (1,573)
1

>  <HBD_Count> (1,573)
4

>  <Num_RotatableBonds> (1,573)
6

$$$$
S4682 Loxoprofen.cdx
csChFnd80/03021816032D

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    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  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
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,574)
2455

>  <Formula> (1,574)
C15H18O3

>  <MolWeight> (1,574)
246.30162

>  <Item Name> (1,574)
Loxoprofen

>  <Catalog Number> (1,574)
S4682

>  <Synonyms> (1,574)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,574)
COX

>  <Form> (1,574)
Free Base

>  <URL> (1,574)
http://www.selleckchem.com/products/loxoprofen.html

>  <CAS Number> (1,574)
68767-14-6

>  <ALogP> (1,574)
2.936

>  <HBA_Count> (1,574)
2

>  <HBD_Count> (1,574)
0

>  <Num_RotatableBonds> (1,574)
4

$$$$
S4680 Protirelin.cdx
csChFnd80/03021816032D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4578    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4578    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9219    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6703    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
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  6 11  2  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,575)
2456

>  <Formula> (1,575)
C16H22N6O4

>  <MolWeight> (1,575)
362.38368

>  <Item Name> (1,575)
Protirelin

>  <Catalog Number> (1,575)
S4680

>  <Synonyms> (1,575)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (1,575)
Others

>  <Form> (1,575)
Free Base

>  <URL> (1,575)
http://www.selleckchem.com/products/protirelin.html

>  <CAS Number> (1,575)
24305-27-9

>  <ALogP> (1,575)
-2.391

>  <HBA_Count> (1,575)
5

>  <HBD_Count> (1,575)
4

>  <Num_RotatableBonds> (1,575)
6

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/03021816032D

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    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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> (1,576)
2457

>  <Formula> (1,576)
C18H20N3NaO3S

>  <MolWeight> (1,576)
381.42447

>  <Item Name> (1,576)
Rebeprazole sodium

>  <Catalog Number> (1,576)
S4665

>  <Synonyms> (1,576)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,576)
Proton Pump

>  <Form> (1,576)
sodium salt

>  <URL> (1,576)
http://www.selleckchem.com/products/rebeprazole-sodium.html

>  <CAS Number> (1,576)
117976-90-6

>  <ALogP> (1,576)
2.47

>  <HBA_Count> (1,576)
5

>  <HBD_Count> (1,576)
0

>  <Num_RotatableBonds> (1,576)
8

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,577)
2458

>  <Formula> (1,577)
C31H47NaO6

>  <MolWeight> (1,577)
538.69105

>  <Item Name> (1,577)
Fusidate Sodium

>  <Catalog Number> (1,577)
S4663

>  <Synonyms> (1,577)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,577)
Antifection

>  <Form> (1,577)
sodium salt

>  <URL> (1,577)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (1,577)
751-94-0

>  <ALogP> (1,577)
3.623

>  <HBA_Count> (1,577)
2

>  <HBD_Count> (1,577)
2

>  <Num_RotatableBonds> (1,577)
6

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,578)
2459

>  <Formula> (1,578)
C9H5ClINO

>  <MolWeight> (1,578)
305.49957

>  <Item Name> (1,578)
Clioquinol

>  <Catalog Number> (1,578)
S4601

>  <Synonyms> (1,578)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,578)
Antifection

>  <Form> (1,578)
Free Base

>  <URL> (1,578)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (1,578)
130-26-7

>  <ALogP> (1,578)
3.016

>  <HBA_Count> (1,578)
1

>  <HBD_Count> (1,578)
1

>  <Num_RotatableBonds> (1,578)
0

$$$$
S4685 Efavirenz.cdx
csChFnd80/03021816032D

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 10  9  1  0  0  0  0
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 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,579)
2460

>  <Formula> (1,579)
C14H9ClF3NO2

>  <MolWeight> (1,579)
315.6749696

>  <Item Name> (1,579)
Efavirenz

>  <Catalog Number> (1,579)
S4685

>  <Synonyms> (1,579)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,579)
Reverse Transcriptase

>  <Form> (1,579)
Free Base

>  <URL> (1,579)
http://www.selleckchem.com/products/efavirenz.html

>  <CAS Number> (1,579)
154598-52-4

>  <ALogP> (1,579)
4.381

>  <HBA_Count> (1,579)
2

>  <HBD_Count> (1,579)
1

>  <Num_RotatableBonds> (1,579)
3

$$$$
TRx0237 (LMTX).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,580)
2461

>  <Formula> (1,580)
C18H27N3O6S3

>  <MolWeight> (1,580)
477.61848

>  <Item Name> (1,580)
TRx 0237 (LMTX?) mesylate

>  <Catalog Number> (1,580)
S7762

>  <Synonyms> (1,580)
N/A

>  <Target> (1,580)
Microtubule Associated

>  <Form> (1,580)
Dimesylate

>  <URL> (1,580)
http://www.selleckchem.com/products/trx0237-lmtx.html

>  <CAS Number> (1,580)
1236208-20-0

>  <ALogP> (1,580)
-4.637

>  <HBA_Count> (1,580)
0

>  <HBD_Count> (1,580)
1

>  <Num_RotatableBonds> (1,580)
2

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,581)
2462

>  <Formula> (1,581)
C20H23ClN2O5

>  <MolWeight> (1,581)
406.86002

>  <Item Name> (1,581)
arbinoxaMine Maleate

>  <Catalog Number> (1,581)
S4696

>  <Synonyms> (1,581)
N/A

>  <Target> (1,581)
Histamine Receptor

>  <Form> (1,581)
maleate

>  <URL> (1,581)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

>  <CAS Number> (1,581)
3505-38-2

>  <ALogP> (1,581)
0.224

>  <HBA_Count> (1,581)
4

>  <HBD_Count> (1,581)
0

>  <Num_RotatableBonds> (1,581)
8

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,582)
2463

>  <Formula> (1,582)
C9H12ClNO2

>  <MolWeight> (1,582)
201.65008

>  <Item Name> (1,582)
Benzocaine hydrochloride

>  <Catalog Number> (1,582)
S4669

>  <Synonyms> (1,582)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,582)
Sodium Channel

>  <Form> (1,582)
hydrochloride

>  <URL> (1,582)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

>  <CAS Number> (1,582)
23239-88-5

>  <ALogP> (1,582)
1.669

>  <HBA_Count> (1,582)
2

>  <HBD_Count> (1,582)
1

>  <Num_RotatableBonds> (1,582)
3

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/03021816032D

 18 17  0  0  0  0  0  0  0  0999 V2000
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    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.1729    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,583)
2464

>  <Formula> (1,583)
C14H23ClN2O

>  <MolWeight> (1,583)
270.79822

>  <Item Name> (1,583)
Lidocaine hydrochloride

>  <Catalog Number> (1,583)
S4667

>  <Synonyms> (1,583)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,583)
Others

>  <Form> (1,583)
hydrochloride

>  <URL> (1,583)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

>  <CAS Number> (1,583)
73-78-9

>  <ALogP> (1,583)
3.008

>  <HBA_Count> (1,583)
1

>  <HBD_Count> (1,583)
1

>  <Num_RotatableBonds> (1,583)
5

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/03021816032D

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 10  5  1  0  0  0  0
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  2 16  1  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,584)
2465

>  <Formula> (1,584)
C19H27NO3

>  <MolWeight> (1,584)
317.42258

>  <Item Name> (1,584)
Tetrabenazine (Nitoman, Xenazine)

>  <Catalog Number> (1,584)
S1789

>  <Synonyms> (1,584)
N/A

>  <Target> (1,584)
5-alpha Reductase

>  <Form> (1,584)
Free Base

>  <URL> (1,584)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

>  <CAS Number> (1,584)
58-46-8

>  <ALogP> (1,584)
3.365

>  <HBA_Count> (1,584)
3

>  <HBD_Count> (1,584)
0

>  <Num_RotatableBonds> (1,584)
4

$$$$
S4690 Vitamin E.cdx
csChFnd80/03021816032D

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    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
  4  8  1  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
  6 12  1  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 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 20  1  6  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 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
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,585)
2466

>  <Formula> (1,585)
C29H50O2

>  <MolWeight> (1,585)
430.7061

>  <Item Name> (1,585)
Vitamin E

>  <Catalog Number> (1,585)
S4686

>  <Synonyms> (1,585)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,585)
COX,VEGFR

>  <Form> (1,585)
Free Base

>  <URL> (1,585)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (1,585)
59-02-9

>  <ALogP> (1,585)
10.44

>  <HBA_Count> (1,585)
1

>  <HBD_Count> (1,585)
1

>  <Num_RotatableBonds> (1,585)
12

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/03021816032D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 18  1  0  0  0  0
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  3 23  1  0  0  0  0
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  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
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M  END
>  <Mol_ID> (1,586)
2467

>  <Formula> (1,586)
C24H40O4

>  <MolWeight> (1,586)
392.572

>  <Item Name> (1,586)
Deoxycholic acid

>  <Catalog Number> (1,586)
S4689

>  <Synonyms> (1,586)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,586)
Others

>  <Form> (1,586)
Free Base

>  <URL> (1,586)
http://www.selleckchem.com/products/deoxycholic-acid.html

>  <CAS Number> (1,586)
83-44-3

>  <ALogP> (1,586)
4.082

>  <HBA_Count> (1,586)
1

>  <HBD_Count> (1,586)
2

>  <Num_RotatableBonds> (1,586)
4

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,587)
2468

>  <Formula> (1,587)
C18H27N3O3

>  <MolWeight> (1,587)
333.42528

>  <Item Name> (1,587)
Saxagliptin hydrate

>  <Catalog Number> (1,587)
S4697

>  <Synonyms> (1,587)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,587)
DPP-4

>  <Form> (1,587)
hydrate

>  <URL> (1,587)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (1,587)
945667-22-1

>  <ALogP> (1,587)
0.068

>  <HBA_Count> (1,587)
1

>  <HBD_Count> (1,587)
1

>  <Num_RotatableBonds> (1,587)
2

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/03021816032D

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A   31
2.5HBr
M  END
>  <Mol_ID> (1,588)
2469

>  <Formula> (1,588)
C22H30N6ORS

>  <MolWeight> (1,588)
426.5782

>  <Item Name> (1,588)
Teneligliptin hydrobromide

>  <Catalog Number> (1,588)
S4636

>  <Synonyms> (1,588)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,588)
DPP-4

>  <Form> (1,588)
hydrobromide

>  <URL> (1,588)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (1,588)
906093-29-6

>  <ALogP> (1,588)
2.645

>  <HBA_Count> (1,588)
2

>  <HBD_Count> (1,588)
1

>  <Num_RotatableBonds> (1,588)
4

$$$$
S4671 Cefradine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,589)
2470

>  <Formula> (1,589)
C16H19N3O4S

>  <MolWeight> (1,589)
349.40476

>  <Item Name> (1,589)
Cefradine

>  <Catalog Number> (1,589)
S4671

>  <Synonyms> (1,589)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,589)
Antifection

>  <Form> (1,589)
Free Base

>  <URL> (1,589)
http://www.selleckchem.com/products/cefradine.html

>  <CAS Number> (1,589)
38821-53-3

>  <ALogP> (1,589)
-2.277

>  <HBA_Count> (1,589)
3

>  <HBD_Count> (1,589)
2

>  <Num_RotatableBonds> (1,589)
4

$$$$
CCF642.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,590)
2471

>  <Formula> (1,590)
C15H10N2O4S3

>  <MolWeight> (1,590)
378.4459

>  <Item Name> (1,590)
CCF642

>  <Catalog Number> (1,590)
S8281

>  <Synonyms> (1,590)
AC1LYELL

>  <Target> (1,590)
Thioredoxin

>  <Form> (1,590)
Free Base

>  <URL> (1,590)
http://www.selleckchem.com/products/ccf642.html

>  <CAS Number> (1,590)
346640-08-2

>  <ALogP> (1,590)
4.579

>  <HBA_Count> (1,590)
2

>  <HBD_Count> (1,590)
0

>  <Num_RotatableBonds> (1,590)
4

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/03021816032D

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   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    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
  3  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
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,591)
2472

>  <Formula> (1,591)
C26H27F4N3O7

>  <MolWeight> (1,591)
569.5020928

>  <Item Name> (1,591)
Emricasan (IDN-6556, PF-03491390)

>  <Catalog Number> (1,591)
S7775

>  <Synonyms> (1,591)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,591)
Caspase

>  <Form> (1,591)
Free Base

>  <URL> (1,591)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

>  <CAS Number> (1,591)
254750-02-2

>  <ALogP> (1,591)
3.017

>  <HBA_Count> (1,591)
6

>  <HBD_Count> (1,591)
3

>  <Num_RotatableBonds> (1,591)
12

$$$$
Atazanavir.cdx
csChFnd80/03021816032D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,592)
2473

>  <Formula> (1,592)
C38H52N6O7

>  <MolWeight> (1,592)
704.85548

>  <Item Name> (1,592)
Atazanavir

>  <Catalog Number> (1,592)
S4662

>  <Synonyms> (1,592)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,592)
HIV Protease

>  <Form> (1,592)
Free Base

>  <URL> (1,592)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (1,592)
198904-31-3

>  <ALogP> (1,592)
4.69

>  <HBA_Count> (1,592)
7

>  <HBD_Count> (1,592)
5

>  <Num_RotatableBonds> (1,592)
18

$$$$
Kanamycin sulfate.cdx
csChFnd80/03021816032D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9035    5.9427    0.0000 O   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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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  1  0  0  0
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 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,593)
2474

>  <Formula> (1,593)
C18H38N4O15S

>  <MolWeight> (1,593)
582.57712

>  <Item Name> (1,593)
Kanamycin sulfate

>  <Catalog Number> (1,593)
S2315

>  <Synonyms> (1,593)
Kanamycin monosulfate

>  <Target> (1,593)
Antifection

>  <Form> (1,593)
sulfate

>  <URL> (1,593)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (1,593)
25389-94-0

>  <ALogP> (1,593)
-7.751

>  <HBA_Count> (1,593)
4

>  <HBD_Count> (1,593)
11

>  <Num_RotatableBonds> (1,593)
6

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/03021816032D

 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
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    7.2746    5.6000    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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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,594)
2475

>  <Formula> (1,594)
C15H10O4

>  <MolWeight> (1,594)
254.2375

>  <Item Name> (1,594)
7,8-Dihydroxyflavone

>  <Catalog Number> (1,594)
S8319

>  <Synonyms> (1,594)
7,8-DHF

>  <Target> (1,594)
Trk receptor

>  <Form> (1,594)
Free Base

>  <URL> (1,594)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (1,594)
38183-03-8

>  <ALogP> (1,594)
2.652

>  <HBA_Count> (1,594)
2

>  <HBD_Count> (1,594)
2

>  <Num_RotatableBonds> (1,594)
1

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/03021816032D

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 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,595)
2476

>  <Formula> (1,595)
C26H28N4O4S

>  <MolWeight> (1,595)
492.58992

>  <Item Name> (1,595)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (1,595)
S7625

>  <Synonyms> (1,595)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,595)
PARP

>  <Form> (1,595)
Tosylate

>  <URL> (1,595)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (1,595)
1038915-73-9

>  <ALogP> (1,595)
4.267

>  <HBA_Count> (1,595)
2

>  <HBD_Count> (1,595)
2

>  <Num_RotatableBonds> (1,595)
4

$$$$
Polymyxin B sulphate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,596)
2477

>  <Formula> (1,596)
C56H100N16O17S

>  <MolWeight> (1,596)
1301.5552

>  <Item Name> (1,596)
Polymyxin B sulphate

>  <Catalog Number> (1,596)
S1395

>  <Synonyms> (1,596)
Aerosporin, PMB, Poly-RX

>  <Target> (1,596)
Antifection

>  <Form> (1,596)
sulfate

>  <URL> (1,596)
http://www.selleckchem.com/products/Polymyxin-B-sulphate.html

>  <CAS Number> (1,596)
1405-20-5, 4135-11-9 (free base)

>  <ALogP> (1,596)
-6.873

>  <HBA_Count> (1,596)
11

>  <HBD_Count> (1,596)
18

>  <Num_RotatableBonds> (1,596)
29

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/03021816032D

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hydrobromide

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

>  <CAS Number> (1,601)
298197-04-3

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5.389

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4

$$$$
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csChFnd80/03021816032D

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>  <Formula> (1,602)
C24H24FN7O

>  <MolWeight> (1,602)
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>  <Item Name> (1,602)
Selonsertib (GS-4997)

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S8292

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
Caspase

>  <Form> (1,602)
Free Base

>  <URL> (1,602)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

>  <CAS Number> (1,602)
1448428-04-3

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$$$$
Rivastigmine.cdx
csChFnd80/03021816032D

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2484

>  <Formula> (1,603)
C14H22N2O2

>  <MolWeight> (1,603)
250.33668

>  <Item Name> (1,603)
Rivastigmine

>  <Catalog Number> (1,603)
S4687

>  <Synonyms> (1,603)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (1,603)
AChR

>  <Form> (1,603)
Free Base

>  <URL> (1,603)
http://www.selleckchem.com/products/rivastigmine.html

>  <CAS Number> (1,603)
123441-03-2

>  <ALogP> (1,603)
2.599

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2

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0

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5

$$$$
Epoxomicin.cdx
csChFnd80/03021816032D

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N/A

>  <Target> (1,604)
Proteasome

>  <Form> (1,604)
Free Base

>  <URL> (1,604)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

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134381-21-8

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$$$$
Tazobactam.cdx
csChFnd80/03021816032D

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89786-04-9, 89785-84-2 (sodium salt)

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$$$$
ACCURBRON (theophylline).cdx
csChFnd80/03021816032D

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Escin

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S4690

>  <Target> (1,609)
Immunology & Inflammation related

>  <Form> (1,609)
Free Base

>  <URL> (1,609)
http://www.selleckchem.com/products/escin.html

>  <CAS Number> (1,609)
6805-41-0

>  <ALogP> (1,609)
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16

$$$$
>  <Mol_ID> (1,610)
2492

>  <Item Name> (1,610)
Aprotinin

>  <Catalog Number> (1,610)
S7377

>  <Synonyms> (1,610)
N/A

>  <Target> (1,610)
Serine Protease

>  <Form> (1,610)
#N/A

>  <URL> (1,610)
http://www.selleckchem.com/products/aprotinin.html

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$$$$
Imiquimod.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,611)
2493

>  <Formula> (1,611)
C14H16N4

>  <MolWeight> (1,611)
240.30364

>  <Item Name> (1,611)
Imiquimod

>  <Catalog Number> (1,611)
S1211

>  <Synonyms> (1,611)
Aldara

>  <Target> (1,611)
Immunology & Inflammation related

>  <Form> (1,611)
Free Base

>  <URL> (1,611)
http://www.selleckchem.com/products/Imiquimod.html

>  <CAS Number> (1,611)
99011-02-6

>  <ALogP> (1,611)
2.722

>  <HBA_Count> (1,611)
2

>  <HBD_Count> (1,611)
1

>  <Num_RotatableBonds> (1,611)
2

$$$$
Ellagic acid.cdx
csChFnd80/03021816032D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 19  2  0  0  0  0
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M  END
>  <Mol_ID> (1,612)
2503

>  <Formula> (1,612)
C14H6O8

>  <MolWeight> (1,612)
302.19264

>  <Item Name> (1,612)
Ellagic acid

>  <Catalog Number> (1,612)
S1327

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
Topoisomerases

>  <Form> (1,612)
Free Base

>  <URL> (1,612)
http://www.selleckchem.com/products/Ellagic-acid.html

>  <CAS Number> (1,612)
476-66-4

>  <ALogP> (1,612)
1.584

>  <Num_RotatableBonds> (1,612)
0

$$$$
ofloxacin.cdx
csChFnd80/03021816032D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8413    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> (1,613)
2504

>  <Formula> (1,613)
C18H20FN3O4

>  <MolWeight> (1,613)
361.3675032

>  <Item Name> (1,613)
Ofloxacin (Floxin)

>  <Catalog Number> (1,613)
S1463

>  <Synonyms> (1,613)
DL-8280, HOE-280, Exocin, Flobacin, Floxin, Floxil, Monoflocet

>  <Target> (1,613)
Topoisomerase

>  <Form> (1,613)
Free Base

>  <URL> (1,613)
http://www.selleckchem.com/products/Ofloxacin(Floxin).html

>  <CAS Number> (1,613)
82419-36-1

>  <ALogP> (1,613)
-1.374

>  <Num_RotatableBonds> (1,613)
2

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/03021816032D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,614)
2506

>  <Formula> (1,614)
C16H18FN3O3

>  <MolWeight> (1,614)
319.3308232

>  <Item Name> (1,614)
Norfloxacin (Norxacin)

>  <Catalog Number> (1,614)
S1509

>  <Synonyms> (1,614)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin

>  <Target> (1,614)
Others

>  <Form> (1,614)
Free Base

>  <URL> (1,614)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

>  <CAS Number> (1,614)
70458-96-7

>  <ALogP> (1,614)
-1.411

>  <Num_RotatableBonds> (1,614)
3

$$$$
Amikacin hydrate.cdx
csChFnd80/03021816032D

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R
M  END
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C22H45N5O14R

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Amikacin hydrate

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S3122

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N/A

>  <Target> (1,615)
Antifection

>  <Form> (1,615)
Hydrate

>  <URL> (1,615)
http://www.selleckchem.com/products/amikacin-hydrate.html

>  <CAS Number> (1,615)
1257517-67-1

>  <ALogP> (1,615)
-7.899

>  <Num_RotatableBonds> (1,615)
10

$$$$
ALENDRONATE SODIUM (alendronate sodium).cdx
csChFnd80/03021816032D

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>  <Formula> (1,616)
C4H19NNaO10P2

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326.131652

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Alendronate sodium trihydrate

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S1624

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
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>  <Form> (1,616)
Sodium Salt

>  <URL> (1,616)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

>  <CAS Number> (1,616)
121268-17-5

>  <ALogP> (1,616)
-1.825

>  <Num_RotatableBonds> (1,616)
5

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,617)
2509

>  <Formula> (1,617)
C10H13NO4

>  <MolWeight> (1,617)
211.21452

>  <Item Name> (1,617)
Methyldopa (Aldomet)

>  <Catalog Number> (1,617)
S1642

>  <Synonyms> (1,617)
Aldoril

>  <Target> (1,617)
Others

>  <Form> (1,617)
Free Base

>  <URL> (1,617)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

>  <CAS Number> (1,617)
555-30-6

>  <ALogP> (1,617)
-1.778

>  <Num_RotatableBonds> (1,617)
3

$$$$
DEMADEX (torsemide).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,618)
2510

>  <Formula> (1,618)
C16H20N4O3S

>  <MolWeight> (1,618)
348.42

>  <Item Name> (1,618)
Torsemide (Demadex)

>  <Catalog Number> (1,618)
S1698

>  <Synonyms> (1,618)
Demadex

>  <Target> (1,618)
Others

>  <Form> (1,618)
Free Base

>  <URL> (1,618)
http://www.selleckchem.com/products/Torsemide(Demadex).html

>  <CAS Number> (1,618)
56211-40-6

>  <ALogP> (1,618)
2.133

>  <Num_RotatableBonds> (1,618)
5

$$$$
R 788.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,619)
2512

>  <Formula> (1,619)
C23H24FN6Na2O9P

>  <MolWeight> (1,619)
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>  <Item Name> (1,619)
R935788 (Fostamatinib disodium)

>  <Catalog Number> (1,619)
S2206

>  <Synonyms> (1,619)
N/A

>  <Target> (1,619)
Syk

>  <Form> (1,619)
Sodium Salt

>  <URL> (1,619)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

>  <CAS Number> (1,619)
1025687-58-4

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C26H24F4N6O

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Hedgehog, Smoothened

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csChFnd80/03021816032D

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C19H22FN3O3

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359.3946832

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Free Base

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93106-60-6

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Sarafloxacin hydrochloride.cdx
csChFnd80/03021816032D

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Sarafloxacin HCl

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S1977

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91296-87-6

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$$$$
Vinpocetine.cdx
csChFnd80/03021816032D

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>  <URL> (1,623)
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42971-09-5

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Chlortetracycline HCl.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,624)
2520

>  <Formula> (1,624)
C22H24Cl2N2O8

>  <MolWeight> (1,624)
515.34056

>  <Item Name> (1,624)
Chlortetracycline HCl

>  <Catalog Number> (1,624)
S4156

>  <Synonyms> (1,624)
N/A

>  <Target> (1,624)
Antifection

>  <Form> (1,624)
Hydrochloride

>  <URL> (1,624)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (1,624)
64-72-2

>  <ALogP> (1,624)
0.152

>  <Num_RotatableBonds> (1,624)
2

$$$$
Colistin sulfate.cdx
csChFnd80/03021816032D

187182  0  0  0  0  0  0  0  0999 V2000
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14028-44-5

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M  END
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Minocycline HCl

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N/A

>  <Target> (1,627)
Antifectio

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Hydrochloride

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http://www.selleckchem.com/products/minocycline-hcl.html

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13614-98-7

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A   20
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R=
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M  END
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>  <Formula> (1,628)
C27H64N7O11R4S

>  <MolWeight> (1,628)
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>  <Item Name> (1,628)
Gentamicin Sulfate

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>  <URL> (1,628)
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$$$$
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csChFnd80/03021816032D

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C13H14N8O2

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1154028-82-6

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$$$$
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   10.6307    1.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 10 15  2  0  0  0  0
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 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,631)
2529

>  <Formula> (1,631)
C20H28ClN3O6

>  <MolWeight> (1,631)
441.90582

>  <Item Name> (1,631)
Imidapril HCl

>  <Catalog Number> (1,631)
S2109

>  <Target> (1,631)
RAAS

>  <Form> (1,631)
Hydrochloride

>  <URL> (1,631)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (1,631)
89371-37-9

>  <ALogP> (1,631)
-1.197

>  <HBA_Count> (1,631)
5

>  <HBD_Count> (1,631)
1

>  <Num_RotatableBonds> (1,631)
10

$$$$
PFI-2.cdx
csChFnd80/03021816032D

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    8.2280    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
  3 11  1  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
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 27 30  1  0  0  0  0
 17 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,632)
2530

>  <Formula> (1,632)
C23H26ClF4N3O3S

>  <MolWeight> (1,632)
535.9824528

>  <Item Name> (1,632)
PFI-2 HCl

>  <Catalog Number> (1,632)
S7294

>  <Target> (1,632)
Histone Methyltransferase

>  <Form> (1,632)
Hydrochloride

>  <URL> (1,632)
http://www.selleckchem.com/products/pfi-2.html

>  <CAS Number> (1,632)
1627676-59-8

>  <ALogP> (1,632)
3.268

>  <HBA_Count> (1,632)
3

>  <HBD_Count> (1,632)
2

>  <Num_RotatableBonds> (1,632)
7

$$$$
S4678 Povidone iodine.cdx
csChFnd80/03021816032D

 12 10  0  0  0  0  0  0  0  0999 V2000
    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    2.4063    0.0000 R   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
  3  6  2  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
  7 10  1  0  0  0  0
A   11
n
A   12
xI2
M  END
>  <Mol_ID> (1,633)
2531

>  <Formula> (1,633)
C8H15NOR2

>  <MolWeight> (1,633)
141.2108

>  <Item Name> (1,633)
Povidone iodine

>  <Catalog Number> (1,633)
S4678

>  <Synonyms> (1,633)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (1,633)
Antifection

>  <Form> (1,633)
Free Base

>  <URL> (1,633)
http://www.selleckchem.com/products/povidone-iodine.html

>  <CAS Number> (1,633)
25655-41-8

>  <ALogP> (1,633)
0

>  <HBA_Count> (1,633)
0

>  <HBD_Count> (1,633)
0

>  <Num_RotatableBonds> (1,633)
0

$$$$
Tenovin-6.cdx
csChFnd80/03021816032D

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    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
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    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  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
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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 18  1  0  0  0  0
 13 18  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
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,634)
2532

>  <Formula> (1,634)
C25H34N4O2S

>  <MolWeight> (1,634)
454.62806

>  <Item Name> (1,634)
Tenovin-6

>  <Catalog Number> (1,634)
S4900

>  <Synonyms> (1,634)
N/A

>  <Target> (1,634)
p53,Sirtuin

>  <Form> (1,634)
Free Base

>  <URL> (1,634)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (1,634)
1011557-82-6

>  <ALogP> (1,634)
5.7

>  <HBA_Count> (1,634)
2

>  <HBD_Count> (1,634)
3

>  <Num_RotatableBonds> (1,634)
11

$$$$
Propafenone(Rytmonorm) HCl.cdx
csChFnd80/03021816032D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 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
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666    0.6392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,635)
2533

>  <Formula> (1,635)
C21H28ClNO3

>  <MolWeight> (1,635)
377.90492

>  <Item Name> (1,635)
Propafenone HCl

>  <Catalog Number> (1,635)
S2500

>  <Synonyms> (1,635)
Rythmol SR, Rytmonorm

>  <Target> (1,635)
Sodium Channel

>  <Form> (1,635)
Hydrochloride

>  <URL> (1,635)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

>  <CAS Number> (1,635)
34183-22-7

>  <ALogP> (1,635)
3.673

>  <HBA_Count> (1,635)
2

>  <HBD_Count> (1,635)
2

>  <Num_RotatableBonds> (1,635)
11

$$$$
NS-187.cdx
csChFnd80/03021816032D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,636)
2536

>  <Formula> (1,636)
C30H31F3N8O

>  <MolWeight> (1,636)
576.6153496

>  <Item Name> (1,636)
Bafetinib (INNO-406)

>  <Catalog Number> (1,636)
S1369

>  <Synonyms> (1,636)
NS-187

>  <Target> (1,636)
Abl,Lyn

>  <Form> (1,636)
Free Base

>  <URL> (1,636)
http://www.selleckchem.com/products/Bafetinib.html

>  <CAS Number> (1,636)
859212-16-1

>  <ALogP> (1,636)
4.197

>  <HBA_Count> (1,636)
5

>  <HBD_Count> (1,636)
2

>  <Num_RotatableBonds> (1,636)
9

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/03021816032D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,637)
2537

>  <Formula> (1,637)
C5H5N5S

>  <MolWeight> (1,637)
167.1917

>  <Item Name> (1,637)
Thioguanine

>  <Catalog Number> (1,637)
S1774

>  <Synonyms> (1,637)
6-Thioguanine

>  <Target> (1,637)
Others

>  <Form> (1,637)
Free Base

>  <URL> (1,637)
http://www.selleckchem.com/products/Thioguanine.html

>  <CAS Number> (1,637)
154-42-7

>  <ALogP> (1,637)
0.236

>  <HBA_Count> (1,637)
2

>  <HBD_Count> (1,637)
3

>  <Num_RotatableBonds> (1,637)
0

$$$$
Butylscopolamine bromide.cdx
csChFnd80/03021816032D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0999    5.4760    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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 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
2539

>  <Formula> (1,638)
C21H30BrNO4

>  <MolWeight> (1,638)
440.3712

>  <Item Name> (1,638)
Butylscopolamine bromide (Scopolamine butylb

>  <Catalog Number> (1,638)
S2378

>  <Synonyms> (1,638)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (1,638)
Others

>  <Form> (1,638)
Bromide

>  <URL> (1,638)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).h

>  <CAS Number> (1,638)
149-64-4

>  <ALogP> (1,638)
-1.62

>  <HBA_Count> (1,638)
3

>  <HBD_Count> (1,638)
1

>  <Num_RotatableBonds> (1,638)
8

$$$$
Arry-380.cdx
csChFnd80/03021816032D

 41 46  0  0  0  0  0  0  0  0999 V2000
   10.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,639)
2540

>  <Formula> (1,639)
C29H27N7O4S

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569.63418

>  <Item Name> (1,639)
HER2 Inhibitor 1

>  <Catalog Number> (1,639)
S2752

>  <Synonyms> (1,639)
N/A

>  <Target> (1,639)
HER2, EGFR

>  <Form> (1,639)
Free Base

>  <URL> (1,639)
http://www.selleckchem.com/products/arry-380.html

>  <CAS Number> (1,639)
937265-83-3

>  <ALogP> (1,639)
4.446

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8

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2

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10

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/03021816032D

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>  <Formula> (1,640)
C41H42N4O8

>  <MolWeight> (1,640)
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>  <Item Name> (1,640)
Verteporfin (Visudyne)

>  <Catalog Number> (1,640)
S1786

>  <Synonyms> (1,640)
Visudyne

>  <Target> (1,640)
5-alpha Reductase

>  <Form> (1,640)
Free Base

>  <URL> (1,640)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

>  <CAS Number> (1,640)
129497-78-5

>  <ALogP> (1,640)
7.789

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9

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2

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12

$$$$
MLN-4924.cdx
csChFnd80/03021816032D

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>  <Formula> (1,641)
C21H25N5O4S

>  <MolWeight> (1,641)
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Pevonedistat (MLN4924)

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N/A

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E1 Activating

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Free Base

>  <URL> (1,641)
http://www.selleckchem.com/products/mln-4924.html

>  <CAS Number> (1,641)
905579-51-3

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1.543

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>  <HBD_Count> (1,641)
3

>  <Num_RotatableBonds> (1,641)
6

$$$$
LGX818.cdx
csChFnd80/03021816032D

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Encorafenib (LGX818)

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Raf

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10

$$$$
GDC0994.cdx
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ERK

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$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/03021816032D

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>  <Item Name> (1,644)
Sabutoclax

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>  <Synonyms> (1,644)
BI-97C1

>  <Target> (1,644)
Bcl-2

>  <Form> (1,644)
Free Base

>  <URL> (1,644)
http://www.selleckchem.com/products/sabutoclax.html

>  <CAS Number> (1,644)
1228108-65-3

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9

$$$$
Fumagillin.cdx
csChFnd80/03021816032D

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M  END
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>  <URL> (1,645)
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>  <CAS Number> (1,645)
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>  <ALogP> (1,645)
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$$$$
STA-21.cdx
csChFnd80/03021816032D

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$$$$
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$$$$
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Caspase-8 Inhibitor

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Caspase

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trifluoroacetat

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cAMP

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Free Base

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17318-31-9

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1

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LY333531 HCl

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Ruboxistaurin

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PKC

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hydrochloride

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M  END
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SIS3 HCl

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S7959

>  <Synonyms> (1,657)
N/A

>  <Target> (1,657)
TGF-beta/Smad

>  <Form> (1,657)
hydrochloride

>  <URL> (1,657)
http://www.selleckchem.com/products/sis3.html

>  <CAS Number> (1,657)
521984-48-5

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5

$$$$
MK-4101.cdx
csChFnd80/03021816032D

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Hedgehog/Smoothened

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http://www.selleckchem.com/products/mk-4101.html

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935273-79-3

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$$$$
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csChFnd80/03021816032D

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VO-Ohpic trihydrate

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>  <Target> (1,659)
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trihydrate

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http://www.selleckchem.com/products/vo-ohpic.html

>  <CAS Number> (1,659)
476310-60-8

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0

$$$$
S4716 Evans Blue.cdx
csChFnd80/03021816032D

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>  <Form> (1,660)
sodium salt

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csChFnd80/03021816032D

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EGFR

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Shikonin.cdx
csChFnd80/03021816032D

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csChFnd80/03021816032D

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AZD8835.cdx
csChFnd80/03021816032D

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Necrosulfonamide.cdx
csChFnd80/03021816032D

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Syk

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dihydrochloride

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LOXO-101(sulfate)

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Trk receptor

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sulfate

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csChFnd80/03021816032D

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CeMMEC13

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S8329

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N/A

>  <Target> (1,675)
Others

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Free Base

>  <URL> (1,675)
http://www.selleckchem.com/products/cemmec13.html

>  <CAS Number> (1,675)
1790895-25-8

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$$$$
RHPS4.cdx
csChFnd80/03021816032D

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RHPS 4 methosulfate

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S8118

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NSC714187

>  <Target> (1,676)
Telomerase

>  <Form> (1,676)
methyl sulfate

>  <URL> (1,676)
http://www.selleckchem.com/products/rhps4-nsc714187.html

>  <CAS Number> (1,676)
390362-78-4

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$$$$
Pantoprazole.cdx
csChFnd80/03021816032D

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Pantoprazole (Protonix)

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N/A

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Proton Pump

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102625-70-7

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$$$$
APS-2-79.cdx
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hydrochloride

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$$$$
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Histone Methyltransferase

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  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,681)
2600

>  <Formula> (1,681)
C23H22O6

>  <MolWeight> (1,681)
394.41718

>  <Item Name> (1,681)
Deguelin

>  <Catalog Number> (1,681)
S8132

>  <Synonyms> (1,681)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,681)
Akt

>  <Form> (1,681)
Free Base

>  <URL> (1,681)
http://www.selleckchem.com/products/deguelin.html

>  <CAS Number> (1,681)
522-17-8

>  <ALogP> (1,681)
3.567

>  <HBA_Count> (1,681)
6

>  <HBD_Count> (1,681)
0

>  <Num_RotatableBonds> (1,681)
2

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/03021816032D

  7  6  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    0.0000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,682)
2601

>  <Formula> (1,682)
C4H9NO2

>  <MolWeight> (1,682)
103.11976

>  <Item Name> (1,682)
4-Aminobutyric acid

>  <Catalog Number> (1,682)
S4700

>  <Synonyms> (1,682)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (1,682)
GABA Receptor

>  <Form> (1,682)
Free Base

>  <URL> (1,682)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

>  <CAS Number> (1,682)
56-12-2

>  <ALogP> (1,682)
-3.076

>  <HBA_Count> (1,682)
1

>  <HBD_Count> (1,682)
1

>  <Num_RotatableBonds> (1,682)
3

$$$$
S4702 Sarcosine.cdx
csChFnd80/03021816032D

  6  5  0  0  0  0  0  0  0  0999 V2000
    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
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    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,683)
2603

>  <Formula> (1,683)
C3H7NO2

>  <MolWeight> (1,683)
89.09318

>  <Item Name> (1,683)
Sarcosine

>  <Catalog Number> (1,683)
S4702

>  <Synonyms> (1,683)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (1,683)
NMDAR

>  <Form> (1,683)
Free Base

>  <URL> (1,683)
http://www.selleckchem.com/products/sarcosine.html

>  <CAS Number> (1,683)
107-97-1

>  <ALogP> (1,683)
-3.439

>  <HBA_Count> (1,683)
1

>  <HBD_Count> (1,683)
1

>  <Num_RotatableBonds> (1,683)
2

$$$$
S4710 Picolinamide.cdx
csChFnd80/03021816032D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   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
  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
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,684)
2605

>  <Formula> (1,684)
C6H6N2O

>  <MolWeight> (1,684)
122.12464

>  <Item Name> (1,684)
Picolinamide

>  <Catalog Number> (1,684)
S4710

>  <Synonyms> (1,684)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (1,684)
PARP

>  <Form> (1,684)
Free Base

>  <URL> (1,684)
http://www.selleckchem.com/products/picolinamide.html

>  <CAS Number> (1,684)
1452-77-3

>  <ALogP> (1,684)
0.11

>  <HBA_Count> (1,684)
2

>  <HBD_Count> (1,684)
1

>  <Num_RotatableBonds> (1,684)
1

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/03021816032D

 27 30  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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    2.4249    0.7000    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  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,685)
2608

>  <Formula> (1,685)
C21H26ClN3OS

>  <MolWeight> (1,685)
403.96864

>  <Item Name> (1,685)
Perphenazine

>  <Catalog Number> (1,685)
S4731

>  <Synonyms> (1,685)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (1,685)
Dopamine Receptor

>  <Form> (1,685)
Free Base

>  <URL> (1,685)
http://www.selleckchem.com/products/perphenazine.html

>  <CAS Number> (1,685)
58-39-9

>  <ALogP> (1,685)
4.157

>  <HBA_Count> (1,685)
0

>  <HBD_Count> (1,685)
1

>  <Num_RotatableBonds> (1,685)
6

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/03021816032D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    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> (1,686)
2609

>  <Formula> (1,686)
C22H15F3N4O2

>  <MolWeight> (1,686)
424.3753096

>  <Item Name> (1,686)
BAW2881 (NVP-BAW2881)

>  <Catalog Number> (1,686)
S8189

>  <Synonyms> (1,686)
N/A

>  <Target> (1,686)
VEGFR

>  <Form> (1,686)
Free Base

>  <URL> (1,686)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

>  <CAS Number> (1,686)
861875-60-7

>  <ALogP> (1,686)
4.56

>  <HBA_Count> (1,686)
4

>  <HBD_Count> (1,686)
2

>  <Num_RotatableBonds> (1,686)
5

$$$$
CPI-0610.cdx
csChFnd80/03021816032D

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csChFnd80/03021816032D

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CPI-637.cdx
csChFnd80/03021816032D

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GGTI 298.cdx
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$$$$
Pamapimod.cdx
csChFnd80/03021816032D

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E3 Ligase

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M  END
>  <Mol_ID> (1,699)
2626

>  <Formula> (1,699)
C26H26ClN2NaO3S2

>  <MolWeight> (1,699)
537.06901

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MK571

>  <Catalog Number> (1,699)
S8126

>  <Synonyms> (1,699)
L-660711, L660711, MK-571, MK 571

>  <Target> (1,699)
Others

>  <Form> (1,699)
Free Base

>  <URL> (1,699)
http://www.selleckchem.com/products/mk571.html

>  <CAS Number> (1,699)
115103-85-0

>  <ALogP> (1,699)
4.227

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>  <HBD_Count> (1,699)
0

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11

$$$$
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csChFnd80/03021816032D

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>  <Mol_ID> (1,700)
2627

>  <Formula> (1,700)
C25H25F3N2O2

>  <MolWeight> (1,700)
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>  <Item Name> (1,700)
AZD9496

>  <Catalog Number> (1,700)
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>  <Synonyms> (1,700)
N/A

>  <Target> (1,700)
Estrogen/progestogen Receptor

>  <Form> (1,700)
Free Base

>  <URL> (1,700)
http://www.selleckchem.com/products/azd9496.html

>  <CAS Number> (1,700)
1639042-08-2

>  <ALogP> (1,700)
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1

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5

$$$$
GSK269962.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,701)
2628

>  <Formula> (1,701)
C29H31ClN8O5

>  <MolWeight> (1,701)
607.06004

>  <Item Name> (1,701)
GSK269962 HCl

>  <Catalog Number> (1,701)
S7687

>  <Synonyms> (1,701)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (1,701)
ROCK

>  <Form> (1,701)
hydrochloride

>  <URL> (1,701)
http://www.selleckchem.com/products/gsk269962.html

>  <CAS Number> (1,701)
850664-21-0(free base)

>  <ALogP> (1,701)
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>  <HBA_Count> (1,701)
9

>  <HBD_Count> (1,701)
2

>  <Num_RotatableBonds> (1,701)
10

$$$$
NT157.cdx
csChFnd80/03021816032D

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hydrochloride

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M  END
>  <Mol_ID> (1,711)
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>  <Formula> (1,711)
C27H26N2O4S

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MX69

>  <Catalog Number> (1,711)
S8403

>  <Synonyms> (1,711)
N/A

>  <Target> (1,711)
Mdm2

>  <Form> (1,711)
Free Base

>  <URL> (1,711)
http://www.selleckchem.com/products/mx69.html

>  <CAS Number> (1,711)
1005264-47-0

>  <ALogP> (1,711)
5.082

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3

>  <HBD_Count> (1,711)
2

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5

$$$$
CA-074 methyl ester.cdx
csChFnd80/03021816032D

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2641

>  <Formula> (1,712)
C19H31N3O6

>  <MolWeight> (1,712)
397.46594

>  <Item Name> (1,712)
CA-074 methyl ester (CA-074 Me)

>  <Catalog Number> (1,712)
S7420

>  <Synonyms> (1,712)
Cathepsin B Inhibitor IV

>  <Target> (1,712)
Cysteine Protease

>  <Form> (1,712)
Free Base

>  <URL> (1,712)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

>  <CAS Number> (1,712)
147859-80-1

>  <ALogP> (1,712)
0.484

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6

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2

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10

$$$$
NS-398 (NS398).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,713)
2642

>  <Formula> (1,713)
C13H18N2O5S

>  <MolWeight> (1,713)
314.35742

>  <Item Name> (1,713)
NS-398 (NS398)

>  <Catalog Number> (1,713)
S8433

>  <Synonyms> (1,713)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (1,713)
COX

>  <Form> (1,713)
Free Base

>  <URL> (1,713)
http://www.selleckchem.com/products/ns-398-ns398.html

>  <CAS Number> (1,713)
123653-11-2

>  <ALogP> (1,713)
2.477

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3

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1

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5

$$$$
ML-7.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,714)
2643

>  <Formula> (1,714)
C15H18ClIN2O2S

>  <MolWeight> (1,714)
452.73809

>  <Item Name> (1,714)
ML-7 HCl

>  <Catalog Number> (1,714)
S8388

>  <Synonyms> (1,714)
N/A

>  <Target> (1,714)
Others

>  <Form> (1,714)
hydrochloride

>  <URL> (1,714)
http://www.selleckchem.com/products/ml-7.html

>  <CAS Number> (1,714)
110448-33-4

>  <ALogP> (1,714)
2.299

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1

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2

$$$$
CC-115.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,715)
2646

>  <Formula> (1,715)
C16H16N8O

>  <MolWeight> (1,715)
336.35124

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ACK

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LM10.cdx
csChFnd80/03021816032D

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C11H8FN5

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LM10

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N/A

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Others

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Free Base

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http://www.selleckchem.com/products/lm10.html

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1316695-35-8

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1.826

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2

$$$$
JNJ-42756493 (Erdafitinib).cdx
csChFnd80/03021816032D

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FGFR

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Free Base

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1346242-81-6

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$$$$
Apoptozole.cdx
csChFnd80/03021816032D

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>  <Formula> (1,722)
C33H25F6N3O3

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Apoptozole

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HSP

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$$$$
Y-39983 HCl.cdx
csChFnd80/03021816032D

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Y-33075 HCl

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ROCK

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dihydrochloride

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csChFnd80/03021816032D

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Rocornal, Trapymin, Avantrin, Trapymine

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Free Base

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MS049.cdx
csChFnd80/03021816032D

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MS049

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S8147

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N/A

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Histone Methyltransferase

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dihydrochloride

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http://www.selleckchem.com/products/ms049.html

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1502816-23-0(free base)

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CeMMEC1.cdx
csChFnd80/03021816032D

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CeMMEC1 HCl

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S8328

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N/A

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DNA/RNA Synthesis

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hydrochloride

>  <URL> (1,727)
http://www.selleckchem.com/products/cemmec1.html

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440662-09-9(free base)

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$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/03021816032D

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ZINC00881524 (ROCK inhibitor)

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N/A

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ROCK

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Free Base

>  <URL> (1,728)
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557782-81-7

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$$$$
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N/A

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CDK

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dihydrochloride

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UNC0638.cdx
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N/A

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Histone Methyltransferase

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Free Base

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http://www.selleckchem.com/products/unc0638.html

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Free Base

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$$$$
S4747 Jervine.cdx
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Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

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Free Base

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N/A

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Kinesin

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329689-23-8

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Gamma-secretase

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EPZ020411 2HCl

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N/A

>  <Target> (1,740)
Histone Methyltransferase

>  <Form> (1,740)
dihydrochloride

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http://www.selleckchem.com/products/epz020411.html

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1700663-41-7(free base)

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c-Met  & FGFR

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Hydroxylase

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Free Base

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 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
M  END
>  <Mol_ID> (1,744)
2682

>  <Formula> (1,744)
C23H17FN6O2

>  <MolWeight> (1,744)
428.4184832

>  <Item Name> (1,744)
TAK-063

>  <Catalog Number> (1,744)
S8459

>  <Synonyms> (1,744)
Balipodect

>  <Target> (1,744)
PDE

>  <Form> (1,744)
Free Base

>  <URL> (1,744)
http://www.selleckchem.com/products/tak-063.html

>  <CAS Number> (1,744)
1238697-26-1

>  <ALogP> (1,744)
3.983

>  <HBA_Count> (1,744)
5

>  <HBD_Count> (1,744)
0

>  <Num_RotatableBonds> (1,744)
5

$$$$
1400W.cdx
csChFnd80/03021816032D

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   16.2505    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2505    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4629    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6132    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.5611    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
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M  END
>  <Mol_ID> (1,745)
2683

>  <Formula> (1,745)
C10H17Cl2N3

>  <MolWeight> (1,745)
250.16808

>  <Item Name> (1,745)
1400W 2HCl

>  <Catalog Number> (1,745)
S8337

>  <Synonyms> (1,745)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (1,745)
Others

>  <Form> (1,745)
dihydrochloride

>  <URL> (1,745)
http://www.selleckchem.com/products/1400w.html

>  <CAS Number> (1,745)
214358-33-5

>  <ALogP> (1,745)
0.881

>  <HBA_Count> (1,745)
0

>  <HBD_Count> (1,745)
2

>  <Num_RotatableBonds> (1,745)
4

$$$$
ARQ 092.cdx
csChFnd80/03021816032D

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    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,746)
2684

>  <Formula> (1,746)
C27H25ClN6

>  <MolWeight> (1,746)
468.9806

>  <Item Name> (1,746)
Miransertib (ARQ 092)HCl

>  <Catalog Number> (1,746)
S8339

>  <Synonyms> (1,746)
Miransertib

>  <Target> (1,746)
Akt

>  <Form> (1,746)
hydrochloride

>  <URL> (1,746)
http://www.selleckchem.com/products/arq-092.html

>  <CAS Number> (1,746)
1313883-00-9

>  <ALogP> (1,746)
4.98

>  <HBA_Count> (1,746)
3

>  <HBD_Count> (1,746)
2

>  <Num_RotatableBonds> (1,746)
4

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/03021816032D

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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,747)
2686

>  <Formula> (1,747)
C21H25N7O

>  <MolWeight> (1,747)
391.4695

>  <Item Name> (1,747)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Catalog Number> (1,747)
S8456

>  <Synonyms> (1,747)
N/A

>  <Target> (1,747)
PI3K

>  <Form> (1,747)
Free Base

>  <URL> (1,747)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

>  <CAS Number> (1,747)
1383716-46-8

>  <ALogP> (1,747)
2.798

>  <HBA_Count> (1,747)
5

>  <HBD_Count> (1,747)
2

>  <Num_RotatableBonds> (1,747)
8

$$$$
KRIBB11.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,748)
2687

>  <Formula> (1,748)
C13H12N6O2

>  <MolWeight> (1,748)
284.27338

>  <Item Name> (1,748)
KRIBB11

>  <Catalog Number> (1,748)
S8402

>  <Synonyms> (1,748)
N/A

>  <Target> (1,748)
HSP (e.g. HSP90)

>  <Form> (1,748)
Free Base

>  <URL> (1,748)
http://www.selleckchem.com/products/kribb11.html

>  <CAS Number> (1,748)
342639-96-7

>  <ALogP> (1,748)
2.654

>  <HBA_Count> (1,748)
2

>  <HBD_Count> (1,748)
3

>  <Num_RotatableBonds> (1,748)
4

$$$$
BP-1-102.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,749)
2688

>  <Formula> (1,749)
C29H27F5N2O6S

>  <MolWeight> (1,749)
626.591496

>  <Item Name> (1,749)
BP-1-102

>  <Catalog Number> (1,749)
S7769

>  <Synonyms> (1,749)
N/A

>  <Target> (1,749)
STAT

>  <Form> (1,749)
Free Base

>  <URL> (1,749)
http://www.selleckchem.com/products/bp-1-102.html

>  <CAS Number> (1,749)
1334493-07-0

>  <ALogP> (1,749)
5.979

>  <HBA_Count> (1,749)
4

>  <HBD_Count> (1,749)
1

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9

$$$$
OTS514.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,750)
2690

>  <Formula> (1,750)
C21H21ClN2O2S

>  <MolWeight> (1,750)
400.92164

>  <Item Name> (1,750)
OTS514 hydrochloride

>  <Catalog Number> (1,750)
S7652

>  <Synonyms> (1,750)
N/A

>  <Target> (1,750)
TOPK

>  <Form> (1,750)
hydrochloride

>  <URL> (1,750)
http://www.selleckchem.com/products/ots514.html

>  <CAS Number> (1,750)
1338540-63-8(free base)

>  <ALogP> (1,750)
4.147

>  <HBA_Count> (1,750)
1

>  <HBD_Count> (1,750)
3

>  <Num_RotatableBonds> (1,750)
3

$$$$
SAR-020106.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,751)
2691

>  <Formula> (1,751)
C19H19ClN6O

>  <MolWeight> (1,751)
382.84676

>  <Item Name> (1,751)
SAR-020106

>  <Catalog Number> (1,751)
S7740

>  <Synonyms> (1,751)
N/A

>  <Target> (1,751)
Chk

>  <Form> (1,751)
Free Base

>  <URL> (1,751)
http://www.selleckchem.com/products/sar-020106.html

>  <CAS Number> (1,751)
1184843-57-9

>  <ALogP> (1,751)
3.925

>  <HBA_Count> (1,751)
4

>  <HBD_Count> (1,751)
1

>  <Num_RotatableBonds> (1,751)
6

$$$$
Importazole.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,752)
2692

>  <Formula> (1,752)
C20H22N4

>  <MolWeight> (1,752)
318.41548

>  <Item Name> (1,752)
Importazole

>  <Catalog Number> (1,752)
S8446

>  <Synonyms> (1,752)
N/A

>  <Target> (1,752)
Others

>  <Form> (1,752)
Free Base

>  <URL> (1,752)
http://www.selleckchem.com/products/importazole.html

>  <CAS Number> (1,752)
662163-81-7

>  <ALogP> (1,752)
4.841

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2

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1

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4

$$$$
MI-463.cdx
csChFnd80/03021816032D

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>  <Target> (1,753)
Histone Methyltransferase

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csChFnd80/03021816032D

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>  <Target> (1,754)
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>  <Formula> (1,755)
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>  <Synonyms> (1,755)
N/A

>  <Target> (1,755)
Wnt/beta-catenin

>  <Form> (1,755)
Free Base

>  <URL> (1,755)
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>  <CAS Number> (1,755)
113906-27-7

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$$$$
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csChFnd80/03021816032D

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eFT-508 (eFT508)

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MNK

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$$$$
Urokinase inhibitor 1.cdx
csChFnd80/03021816032D

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>  <Formula> (1,757)
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UK-371804 HCl

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>  <Synonyms> (1,757)
UK-371804 HCl

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Serine Protease

>  <Form> (1,757)
hydrochloride

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>  <CAS Number> (1,757)
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csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,761)
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>  <Formula> (1,761)
C15H14BrNO3S2

>  <MolWeight> (1,761)
400.31056

>  <Item Name> (1,761)
BH3I-1

>  <Catalog Number> (1,761)
S8177

>  <Synonyms> (1,761)
N/A

>  <Target> (1,761)
Bcl-2

>  <Form> (1,761)
Free Base

>  <URL> (1,761)
http://www.selleckchem.com/products/bh3i-1.html

>  <CAS Number> (1,761)
300817-68-9

>  <ALogP> (1,761)
4.604

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4

$$$$
CCT245737.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,762)
2704

>  <Formula> (1,762)
C16H16F3N7O

>  <MolWeight> (1,762)
379.3397496

>  <Item Name> (1,762)
CCT245737

>  <Catalog Number> (1,762)
S8253

>  <Synonyms> (1,762)
N/A

>  <Target> (1,762)
Chk

>  <Form> (1,762)
Free Base

>  <URL> (1,762)
http://www.selleckchem.com/products/cct245737.html

>  <CAS Number> (1,762)
1489389-18-5

>  <ALogP> (1,762)
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6

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,763)
2706

>  <Formula> (1,763)
C8H11N2NaO4S

>  <MolWeight> (1,763)
254.23871

>  <Item Name> (1,763)
Sulfacetamide Sodium salt hydrate

>  <Catalog Number> (1,763)
S4750

>  <Synonyms> (1,763)
N/A

>  <Target> (1,763)
Autophagy

>  <Form> (1,763)
sodium salt hyd

>  <URL> (1,763)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

>  <CAS Number> (1,763)
6209-17-2

>  <ALogP> (1,763)
-0.326

>  <HBA_Count> (1,763)
3

>  <HBD_Count> (1,763)
1

>  <Num_RotatableBonds> (1,763)
2

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,764)
2707

>  <Formula> (1,764)
C20H22BrFN2O

>  <MolWeight> (1,764)
405.3038832

>  <Item Name> (1,764)
Citalopram HBr

>  <Catalog Number> (1,764)
S4749

>  <Synonyms> (1,764)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (1,764)
5-HT Receptor

>  <Form> (1,764)
hydrobromide

>  <URL> (1,764)
http://www.selleckchem.com/products/citalopram-hbr.html

>  <CAS Number> (1,764)
59729-32-7

>  <ALogP> (1,764)
4.212

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1

>  <HBD_Count> (1,764)
0

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5

$$$$
BAY 1217389.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,765)
2711

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$$$$
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$$$$
LDC4297 (LDC044297).cdx
csChFnd80/03021816032D

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N/A

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CDK

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Free Base

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1453834-21-3

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$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/03021816032D

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ONO-4059 (GS-4059) hydrochloride

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N/A

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BTK

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hydrochloride

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1439901-97-9

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$$$$
Salermide.cdx
csChFnd80/03021816032D

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Sirtuin

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$$$$
CP21R7 (CP21).cdx
csChFnd80/03021816032D

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HIF

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Epigenetic Reader Domain

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csChFnd80/03021816032D

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>  <Item Name> (1,784)
OTS964

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S7648

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
Others

>  <Form> (1,784)
dihydrochloride

>  <URL> (1,784)
http://www.selleckchem.com/products/ots964.html

>  <CAS Number> (1,784)
1338545-07-5(HCl salt)

>  <ALogP> (1,784)
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CC-930.cdx
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>  <Formula> (1,785)
C21H24ClF3N6O2

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Tanzisertib(CC-930)

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S8490

>  <Synonyms> (1,785)
JNK-930|JNKI-1

>  <Target> (1,785)
JNK

>  <Form> (1,785)
hydrochloride

>  <URL> (1,785)
http://www.selleckchem.com/products/cc-930.html

>  <CAS Number> (1,785)
899805-25-5 (free base)

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3.791

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3

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5

$$$$
PD-166866.cdx
csChFnd80/03021816032D

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C20H24N6O3

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N/A

>  <Target> (1,786)
FGFR

>  <Form> (1,786)
Free Base

>  <URL> (1,786)
http://www.selleckchem.com/products/pd-166866.html

>  <CAS Number> (1,786)
192705-79-6

>  <ALogP> (1,786)
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$$$$
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2738

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10074-G5

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N/A

>  <Target> (1,787)
c-Myc

>  <Form> (1,787)
Free Base

>  <URL> (1,787)
http://www.selleckchem.com/products/10074-g5.html

>  <CAS Number> (1,787)
413611-93-5

>  <ALogP> (1,787)
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$$$$
BLU-554.cdx
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trifluoroacetate

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Epigenetic Reader Domain

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2-Naphthalenecarboxylic acid

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DNA-PK

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CDK8

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free base

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human RIP1

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N/A

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free base

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HJC0152.cdx
csChFnd80/03021816032D

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N/A

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STAT3

>  <Form> (1,832)
hydrochloride

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>  <CAS Number> (1,832)
1420290-99-8

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Autophinib.cdx
csChFnd80/03021816032D

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N/A

>  <Target> (1,833)
autophagy

>  <Form> (1,833)
free base

>  <URL> (1,833)
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>  <CAS Number> (1,833)
1644443-47-9

>  <ALogP> (1,833)
4.118

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5

$$$$
BGB-283.cdx
csChFnd80/03021816032D

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>  <Item Name> (1,834)
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Beigene-283

>  <Target> (1,834)
RAF,EGFR

>  <Form> (1,834)
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>  <URL> (1,834)
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>  <CAS Number> (1,834)
1446090-79-4

>  <ALogP> (1,834)
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$$$$
LW 6.cdx
csChFnd80/03021816032D

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free base

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$$$$
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csChFnd80/03021816032D

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>  <Synonyms> (1,836)
N/A

>  <Target> (1,836)
FGFR1,FGFR2,FGFR3,CSF1R,FGFR4

>  <Form> (1,836)
free base

>  <URL> (1,836)
http://www.selleckchem.com/products/prn1371.html

>  <CAS Number> (1,836)
1802929-43-6

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$$$$
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csChFnd80/03021816032D

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Vorasidenib (AG-881)

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>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
IDH1,IDH2

>  <Form> (1,837)
free base

>  <URL> (1,837)
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>  <CAS Number> (1,837)
1644545-52-7

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$$$$
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csChFnd80/03021816032D

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Met,ALK

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$$$$
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 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,842)
2810

>  <Formula> (1,842)
C37H42Cl2N2O6

>  <MolWeight> (1,842)
681.64518

>  <Item Name> (1,842)
Berbamine (dihydrochloride)

>  <Catalog Number> (1,842)
S3609

>  <Synonyms> (1,842)
N/A

>  <Target> (1,842)
NF-¦ÊB,bcr/abl

>  <Form> (1,842)
dihydrochloride

>  <URL> (1,842)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

>  <CAS Number> (1,842)
6078-17-7

>  <ALogP> (1,842)
7.756

>  <HBA_Count> (1,842)
5

>  <HBD_Count> (1,842)
1

>  <Num_RotatableBonds> (1,842)
3

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/03021816032D

 62 65  0  0  0  0  0  0  0  0999 V2000
   10.7783    7.4227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7783    5.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6598    8.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9672    8.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    5.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9908    5.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    7.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6598    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759    5.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   10.1995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3847    8.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3842    8.1658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2031    6.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4317   11.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7434    8.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3606    9.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4546    5.4515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2192    3.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317    1.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6043    6.1478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8012    8.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093    4.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    3.1755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8260    9.7457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.9027    5.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9587    7.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8012    9.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   10.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    5.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8794    4.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7634    5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5353    7.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1386    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    3.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    8.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2435   10.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1386    2.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7686    2.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1341    7.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0825    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7106    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0225    0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6031    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    6.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 14 21  2  0  0  0  0
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 19 29  1  6  0  0  0
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 22 31  1  0  0  0  0
 22 32  1  1  0  0  0
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 40 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 46  2  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 47 51  1  0  0  0  0
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 48 51  1  0  0  0  0
 49 53  1  0  0  0  0
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 53 56  1  0  0  0  0
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 53 58  1  1  0  0  0
 54 59  1  6  0  0  0
 54 56  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  1  0  0  0
M  END
>  <Mol_ID> (1,843)
2812

>  <Formula> (1,843)
C45H76N2O15

>  <MolWeight> (1,843)
885.08934

>  <Item Name> (1,843)
Acetylspiramycin (ASPM)

>  <Catalog Number> (1,843)
S3618

>  <Synonyms> (1,843)
Spiramycin II, Foromacidin B

>  <Target> (1,843)
Others

>  <Form> (1,843)
free base

>  <URL> (1,843)
http://www.selleckchem.com/products/acetylspiramycin.html

>  <CAS Number> (1,843)
24916-51-6

>  <ALogP> (1,843)
2.428

>  <HBA_Count> (1,843)
12

>  <HBD_Count> (1,843)
2

>  <Num_RotatableBonds> (1,843)
13

$$$$
S3605 Borneol.cdx
csChFnd80/03021816032D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6382    1.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7767    3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9219    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    3.5671    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  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,844)
2813

>  <Formula> (1,844)
C10H18O

>  <MolWeight> (1,844)
154.24932

>  <Item Name> (1,844)
Borneol

>  <Catalog Number> (1,844)
S3605

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
TRPM8

>  <Form> (1,844)
free base

>  <URL> (1,844)
http://www.selleckchem.com/products/borneol.html

>  <CAS Number> (1,844)
507-70-0

>  <ALogP> (1,844)
1.975

>  <HBA_Count> (1,844)
0

>  <HBD_Count> (1,844)
1

>  <Num_RotatableBonds> (1,844)
0

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/03021816032D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.4612    5.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4663    6.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    4.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2702    7.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6935    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    3.2064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1484    3.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9332    4.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    8.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    6.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6898    8.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9138    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9573    2.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3328    2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    4.3109    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2306    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    5.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    0.3387    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,845)
2814

>  <Formula> (1,845)
C14H25N4NaO11P2

>  <MolWeight> (1,845)
510.305792

>  <Item Name> (1,845)
Citicoline sodium

>  <Catalog Number> (1,845)
S3619

>  <Synonyms> (1,845)
CDP-choline

>  <Target> (1,845)
Others

>  <Form> (1,845)
sodium salt

>  <URL> (1,845)
http://www.selleckchem.com/products/citicoline-sodium.html

>  <CAS Number> (1,845)
33818-15-4

>  <ALogP> (1,845)
-6.88

>  <HBA_Count> (1,845)
6

>  <HBD_Count> (1,845)
3

>  <Num_RotatableBonds> (1,845)
10

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/03021816032D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    0.0000 O   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
    7.2468    2.8061    0.0000 Br  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
  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
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,846)
2818

>  <Formula> (1,846)
C8H7BrO2

>  <MolWeight> (1,846)
215.04398

>  <Item Name> (1,846)
PTP Inhibitor I

>  <Catalog Number> (1,846)
S3696

>  <Synonyms> (1,846)
¦Á-Bromo-4-hydroxyacetophenone,SHP-1 Inhibitor II

>  <Target> (1,846)
protein tyrosine phosphatase

>  <Form> (1,846)
free base

>  <URL> (1,846)
http://www.selleckchem.com/products/ptp-inhibitor-i.html

>  <CAS Number> (1,846)
2491-38-5

>  <ALogP> (1,846)
2.005

>  <HBA_Count> (1,846)
1

>  <HBD_Count> (1,846)
1

>  <Num_RotatableBonds> (1,846)
2

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/03021816032D

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    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    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> (1,847)
2819

>  <Formula> (1,847)
C7H11ClN2O2S

>  <MolWeight> (1,847)
222.69244

>  <Item Name> (1,847)
Mafenide hydrochloride

>  <Catalog Number> (1,847)
S3697

>  <Synonyms> (1,847)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,847)
carbonic anhydrase

>  <Form> (1,847)
hydrochloride

>  <URL> (1,847)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

>  <CAS Number> (1,847)
138-37-4

>  <ALogP> (1,847)
0.023

>  <HBA_Count> (1,847)
2

>  <HBD_Count> (1,847)
2

>  <Num_RotatableBonds> (1,847)
2

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/03021816032D

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    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    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
  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
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  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
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 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,848)
2820

>  <Formula> (1,848)
C19H22ClN

>  <MolWeight> (1,848)
299.83768

>  <Item Name> (1,848)
Nortriptyline hydrochloride

>  <Catalog Number> (1,848)
S3698

>  <Synonyms> (1,848)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,848)
Kv channels

>  <Form> (1,848)
hydrochloride

>  <URL> (1,848)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

>  <CAS Number> (1,848)
894-71-3

>  <ALogP> (1,848)
4.618

>  <HBA_Count> (1,848)
0

>  <HBD_Count> (1,848)
1

>  <Num_RotatableBonds> (1,848)
3

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/03021816032D

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    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,849)
2822

>  <Formula> (1,849)
C20H26ClNO3

>  <MolWeight> (1,849)
363.87834

>  <Item Name> (1,849)
Benactyzine hydrochloride

>  <Catalog Number> (1,849)
S3701

>  <Synonyms> (1,849)
N/A

>  <Target> (1,849)
AChR

>  <Form> (1,849)
hydrochloride

>  <URL> (1,849)
http://www.selleckchem.com/products/benactyzine-hydrochloride.html

>  <CAS Number> (1,849)
57-37-4

>  <ALogP> (1,849)
3.832

>  <HBA_Count> (1,849)
2

>  <HBD_Count> (1,849)
0

>  <Num_RotatableBonds> (1,849)
9

$$$$
S3687 Urea.cdx
csChFnd80/03021816032D

  4  3  0  0  0  0  0  0  0  0999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    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
M  END
>  <Mol_ID> (1,850)
2823

>  <Formula> (1,850)
CH4N2O

>  <MolWeight> (1,850)
60.05526

>  <Item Name> (1,850)
Urea

>  <Catalog Number> (1,850)
S3687

>  <Synonyms> (1,850)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (1,850)
Others

>  <Form> (1,850)
free base

>  <URL> (1,850)
http://www.selleckchem.com/products/urea.html

>  <CAS Number> (1,850)
57-13-6

>  <ALogP> (1,850)
-1.043

>  <HBA_Count> (1,850)
1

>  <HBD_Count> (1,850)
2

>  <Num_RotatableBonds> (1,850)
0

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/03021816032D

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  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,851)
2824

>  <Formula> (1,851)
C8H10O

>  <MolWeight> (1,851)
122.1644

>  <Item Name> (1,851)
Phenethyl alcohol

>  <Catalog Number> (1,851)
S3703

>  <Synonyms> (1,851)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (1,851)
Others

>  <Form> (1,851)
free base

>  <URL> (1,851)
http://www.selleckchem.com/products/phenethyl-alcohol.html

>  <CAS Number> (1,851)
60-12-8

>  <ALogP> (1,851)
1.546

>  <HBA_Count> (1,851)
0

>  <HBD_Count> (1,851)
1

>  <Num_RotatableBonds> (1,851)
2

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/03021816032D

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  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,852)
2825

>  <Formula> (1,852)
C4H7NO2

>  <MolWeight> (1,852)
101.10388

>  <Item Name> (1,852)
2,3-Butanedione-2-monoxime

>  <Catalog Number> (1,852)
S3699

>  <Synonyms> (1,852)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (1,852)
skeletal muscle myosin-II

>  <Form> (1,852)
free base

>  <URL> (1,852)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

>  <CAS Number> (1,852)
57-71-6

>  <ALogP> (1,852)
-0.161

>  <HBA_Count> (1,852)
2

>  <HBD_Count> (1,852)
0

>  <Num_RotatableBonds> (1,852)
1

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/03021816032D

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 16 18  2  0  0  0  0
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M  END
>  <Mol_ID> (1,853)
2826

>  <Formula> (1,853)
C15H10O3

>  <MolWeight> (1,853)
238.2381

>  <Item Name> (1,853)
6-Hydroxyflavone (6-HF)

>  <Catalog Number> (1,853)
S3634

>  <Synonyms> (1,853)
N/A

>  <Target> (1,853)
GABAA receptors

>  <Form> (1,853)
free base

>  <URL> (1,853)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

>  <CAS Number> (1,853)
6665-83-4

>  <ALogP> (1,853)
2.894

>  <HBA_Count> (1,853)
2

>  <HBD_Count> (1,853)
1

>  <Num_RotatableBonds> (1,853)
1

$$$$
S3616 Asiaticoside.cdx
csChFnd80/03021816032D

 70 77  0  0  0  0  0  0  0  0999 V2000
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M  END
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2827

>  <Formula> (1,854)
C48H78O19

>  <MolWeight> (1,854)
959.12152

>  <Item Name> (1,854)
Asiaticoside

>  <Catalog Number> (1,854)
S3616

>  <Synonyms> (1,854)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,854)
Others

>  <Form> (1,854)
free base

>  <URL> (1,854)
http://www.selleckchem.com/products/asiaticoside.html

>  <CAS Number> (1,854)
16830-15-2

>  <ALogP> (1,854)
-0.101

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12

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10

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/03021816032D

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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (1,855)
2829

>  <Formula> (1,855)
C2H6N2RS

>  <MolWeight> (1,855)
90.14744

>  <Item Name> (1,855)
(S)-Methylisothiourea sulfate

>  <Catalog Number> (1,855)
S3631

>  <Synonyms> (1,855)
N/A

>  <Target> (1,855)
iNOS

>  <Form> (1,855)
sulfate

>  <URL> (1,855)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

>  <CAS Number> (1,855)
867-44-7

>  <ALogP> (1,855)
1.158

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0

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1

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1

$$$$
S3632 Trichloroisocyanuric acid.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,856)
2830

>  <Formula> (1,856)
C3Cl3N3O3

>  <MolWeight> (1,856)
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>  <Item Name> (1,856)
Trichloroisocyanuric acid

>  <Catalog Number> (1,856)
S3632

>  <Synonyms> (1,856)
N/A

>  <Target> (1,856)
Others

>  <Form> (1,856)
free base

>  <URL> (1,856)
http://www.selleckchem.com/products/trichloroisocyanuric-acid.html

>  <CAS Number> (1,856)
87-90-1

>  <ALogP> (1,856)
1.107

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0

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0

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,857)
2831

>  <Formula> (1,857)
C5H12N2S2

>  <MolWeight> (1,857)
164.29218

>  <Item Name> (1,857)
Pyrrolidinedithiocarbamate ammonium

>  <Catalog Number> (1,857)
S3633

>  <Synonyms> (1,857)
APDC, PDTC

>  <Target> (1,857)
NF-¦ÊB

>  <Form> (1,857)
ammonium salt

>  <URL> (1,857)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

>  <CAS Number> (1,857)
5108-96-3

>  <ALogP> (1,857)
2.172

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0

>  <HBD_Count> (1,857)
0

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1

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/03021816032D

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>  <Item Name> (1,858)
Diammonium Glycyrrhizinate

>  <Catalog Number> (1,858)
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>  <Synonyms> (1,858)
N/A

>  <Target> (1,858)
Others

>  <Form> (1,858)
ammonium salt

>  <URL> (1,858)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

>  <CAS Number> (1,858)
79165-06-3

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$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/03021816032D

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>  <Formula> (1,859)
C37H40N2O6

>  <MolWeight> (1,859)
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>  <Item Name> (1,859)
(+)-Fangchinoline

>  <Catalog Number> (1,859)
S3611

>  <Synonyms> (1,859)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (1,859)
Others

>  <Form> (1,859)
free base

>  <URL> (1,859)
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>  <CAS Number> (1,859)
436-77-1

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$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/03021816032D

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Methyl Vanillate

>  <Catalog Number> (1,860)
S3630

>  <Synonyms> (1,860)
N/A

>  <Target> (1,860)
Wnt/¦Â-Catenin

>  <Form> (1,860)
free base

>  <URL> (1,860)
http://www.selleckchem.com/products/methyl-vanillate.html

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3943-74-6

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$$$$
S3610 Cordycepin.cdx
csChFnd80/03021816032D

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>  <Catalog Number> (1,861)
S3610

>  <Synonyms> (1,861)
N/A

>  <Target> (1,861)
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>  <Form> (1,861)
free base

>  <URL> (1,861)
http://www.selleckchem.com/products/cordycepin.html

>  <CAS Number> (1,861)
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$$$$
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csChFnd80/03021816032D

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>  <Formula> (1,862)
C17H19FN2O7S

>  <MolWeight> (1,862)
414.4053632

>  <Item Name> (1,862)
Pazufloxacin mesylate

>  <Catalog Number> (1,862)
S3621

>  <Synonyms> (1,862)
T-3762, Pazucross

>  <Target> (1,862)
Antifection

>  <Form> (1,862)
methanesulfonate

>  <URL> (1,862)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

>  <CAS Number> (1,862)
163680-77-1

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S3625 Tyramine.cdx
csChFnd80/03021816032D

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>  <Formula> (1,863)
C8H11NO

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>  <Item Name> (1,863)
Tyramine

>  <Catalog Number> (1,863)
S3625

>  <Synonyms> (1,863)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (1,863)
Others

>  <Form> (1,863)
free base

>  <URL> (1,863)
http://www.selleckchem.com/products/tyramine.html

>  <CAS Number> (1,863)
51-67-2

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$$$$
S3627 Tryptamine.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,864)
2843

>  <Formula> (1,864)
C10H12N2

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160.21568

>  <Item Name> (1,864)
Tryptamine

>  <Catalog Number> (1,864)
S3627

>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
5-HT receptor

>  <Form> (1,864)
free base

>  <URL> (1,864)
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61-54-1

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$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,865)
2844

>  <Formula> (1,865)
C3H17Na2O11P

>  <MolWeight> (1,865)
306.113781

>  <Item Name> (1,865)
¦Â-Glycerophosphate sodium salt hydrate

>  <Catalog Number> (1,865)
S3620

>  <Synonyms> (1,865)
N/A

>  <Target> (1,865)
phosphotase

>  <Form> (1,865)
sodium salt hydrate

>  <URL> (1,865)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

>  <CAS Number> (1,865)
13408-09-8

>  <ALogP> (1,865)
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$$$$
S3684 Methacholine chloride.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,866)
2845

>  <Formula> (1,866)
C8H18ClNO2

>  <MolWeight> (1,866)
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>  <Item Name> (1,866)
Methacholine chloride

>  <Catalog Number> (1,866)
S3684

>  <Synonyms> (1,866)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

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muscarinic receptor

>  <Form> (1,866)
chloride

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62-51-1

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S3702 Dihydrothymine.cdx
csChFnd80/03021816032D

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696-04-8

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S3650 Penicillin V potassium salt.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,868)
2848

>  <Formula> (1,868)
C16H17KN2O5S

>  <MolWeight> (1,868)
388.47988

>  <Item Name> (1,868)
Penicillin V potassium salt

>  <Catalog Number> (1,868)
S3650

>  <Synonyms> (1,868)
Phenoxymethylpenicillin potassium salt

>  <Target> (1,868)
Antifection

>  <Form> (1,868)
potassium salt

>  <URL> (1,868)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

>  <CAS Number> (1,868)
132-98-9

>  <ALogP> (1,868)
-0.55

>  <HBA_Count> (1,868)
3

>  <HBD_Count> (1,868)
1

>  <Num_RotatableBonds> (1,868)
5

$$$$
S3645 Kitasamycin.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,869)
2850

>  <Formula> (1,869)
C40H67NO14

>  <MolWeight> (1,869)
785.95828

>  <Item Name> (1,869)
Kitasamycin

>  <Catalog Number> (1,869)
S3645

>  <Synonyms> (1,869)
leucomycin

>  <Target> (1,869)
Antifection

>  <Form> (1,869)
free base

>  <URL> (1,869)
http://www.selleckchem.com/products/kitasamycin.html

>  <CAS Number> (1,869)
1392-21-8

>  <ALogP> (1,869)
2.578

>  <HBA_Count> (1,869)
10

>  <HBD_Count> (1,869)
3

>  <Num_RotatableBonds> (1,869)
12

$$$$
S3646 Thimerosal.cdx
csChFnd80/03021816032D

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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,870)
2851

>  <Formula> (1,870)
C9H9HgNaO2S

>  <MolWeight> (1,870)
404.81133

>  <Item Name> (1,870)
Thimerosal

>  <Catalog Number> (1,870)
S3646

>  <Synonyms> (1,870)
Thiomersalate, Mercurothiolate

>  <Target> (1,870)
Antifection

>  <Form> (1,870)
sodium salt

>  <URL> (1,870)
http://www.selleckchem.com/products/thimerosal.html

>  <CAS Number> (1,870)
54-64-8

>  <ALogP> (1,870)
1.286

>  <HBA_Count> (1,870)
0

>  <HBD_Count> (1,870)
0

>  <Num_RotatableBonds> (1,870)
4

$$$$
S3676 Carbendazim.cdx
csChFnd80/03021816032D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,871)
2854

>  <Formula> (1,871)
C9H9N3O2

>  <MolWeight> (1,871)
191.18666

>  <Item Name> (1,871)
Carbendazim

>  <Catalog Number> (1,871)
S3676

>  <Synonyms> (1,871)
Mercarzole, Carbendazole

>  <Target> (1,871)
Others

>  <Form> (1,871)
free base

>  <URL> (1,871)
http://www.selleckchem.com/products/carbendazim.html

>  <CAS Number> (1,871)
10605-21-7

>  <ALogP> (1,871)
1.65

>  <HBA_Count> (1,871)
3

>  <HBD_Count> (1,871)
2

>  <Num_RotatableBonds> (1,871)
2

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/03021816032D

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    3.6373    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> (1,872)
2856

>  <Formula> (1,872)
C11H8O3

>  <MolWeight> (1,872)
188.17942

>  <Item Name> (1,872)
2-Methoxy-1,4-naphthoquinone

>  <Catalog Number> (1,872)
S3661

>  <Synonyms> (1,872)
N/A

>  <Target> (1,872)
PKC

>  <Form> (1,872)
free base

>  <URL> (1,872)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

>  <CAS Number> (1,872)
2348-82-5

>  <ALogP> (1,872)
1.445

>  <HBA_Count> (1,872)
3

>  <HBD_Count> (1,872)
0

>  <Num_RotatableBonds> (1,872)
1

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/03021816032D

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  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,873)
2857

>  <Formula> (1,873)
C3H5NO4

>  <MolWeight> (1,873)
119.0761

>  <Item Name> (1,873)
3-Nitropropionic acid

>  <Catalog Number> (1,873)
S3652

>  <Synonyms> (1,873)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (1,873)
mitochondrial respiratory Complex II succin

>  <Form> (1,873)
free base

>  <URL> (1,873)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

>  <CAS Number> (1,873)
504-88-1

>  <ALogP> (1,873)
0.02

>  <HBA_Count> (1,873)
1

>  <HBD_Count> (1,873)
0

>  <Num_RotatableBonds> (1,873)
3

$$$$
S3668 Thymopentin.cdx
csChFnd80/03021816032D

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    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,874)
2858

>  <Formula> (1,874)
C30H49N9O9

>  <MolWeight> (1,874)
679.76496

>  <Item Name> (1,874)
Thymopentin

>  <Catalog Number> (1,874)
S3668

>  <Synonyms> (1,874)
TP5

>  <Target> (1,874)
Immunology & Inflammation related

>  <Form> (1,874)
free base

>  <URL> (1,874)
http://www.selleckchem.com/products/thymopentin.html

>  <CAS Number> (1,874)
69558-55-0

>  <ALogP> (1,874)
-6.675

>  <HBA_Count> (1,874)
6

>  <HBD_Count> (1,874)
9

>  <Num_RotatableBonds> (1,874)
23

$$$$
S3667 Imipenem.cdx
csChFnd80/03021816032D

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    3.5166    2.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,875)
2859

>  <Formula> (1,875)
C12H19N3O5S

>  <MolWeight> (1,875)
317.36136

>  <Item Name> (1,875)
Imipenem

>  <Catalog Number> (1,875)
S3667

>  <Synonyms> (1,875)
N/A

>  <Target> (1,875)
AmpC ¦Â-lactamase

>  <Form> (1,875)
hydrate

>  <URL> (1,875)
http://www.selleckchem.com/products/imipenem.html

>  <CAS Number> (1,875)
74431-23-5

>  <ALogP> (1,875)
-1.825

>  <HBA_Count> (1,875)
2

>  <HBD_Count> (1,875)
2

>  <Num_RotatableBonds> (1,875)
7

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/03021816032D

 38 39  0  0  0  0  0  0  0  0999 V2000
   15.9036   10.1746    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2786    7.2579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7920    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2195    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,876)
2861

>  <Formula> (1,876)
C18H16N6Na2O8S3

>  <MolWeight> (1,876)
586.52958

>  <Item Name> (1,876)
Cefonicid sodium

>  <Catalog Number> (1,876)
S3672

>  <Synonyms> (1,876)
Cefonicid sodium

>  <Target> (1,876)
Antifection

>  <Form> (1,876)
disodium salt

>  <URL> (1,876)
http://www.selleckchem.com/products/cefonicid-sodium.html

>  <CAS Number> (1,876)
61270-78-8

>  <ALogP> (1,876)
-4.327

>  <HBA_Count> (1,876)
5

>  <HBD_Count> (1,876)
2

>  <Num_RotatableBonds> (1,876)
9

$$$$
S3674 Levamlodipine.cdx
csChFnd80/03021816032D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    3.6071    5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251    0.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8594    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6108    2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8341    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
 13  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
 16  5  1  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 19  9  2  0  0  0  0
 17 10  1  0  0  0  0
 21 10  2  0  0  0  0
 20 13  1  0  0  0  0
 25 14  1  0  0  0  0
 23 15  1  0  0  0  0
 18 22  1  0  0  0  0
 26 19  1  0  0  0  0
 24 20  1  0  0  0  0
 28 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,877)
2862

>  <Formula> (1,877)
C20H25ClN2O5

>  <MolWeight> (1,877)
408.8759

>  <Item Name> (1,877)
Levamlodipine

>  <Catalog Number> (1,877)
S3674

>  <Synonyms> (1,877)
S-amlodipine

>  <Target> (1,877)
calcium channel

>  <Form> (1,877)
free base

>  <URL> (1,877)
http://www.selleckchem.com/products/levamlodipine.html

>  <CAS Number> (1,877)
103129-82-4

>  <ALogP> (1,877)
1.576

>  <HBA_Count> (1,877)
5

>  <HBD_Count> (1,877)
2

>  <Num_RotatableBonds> (1,877)
10

$$$$
S3665 Trolox.cdx
csChFnd80/03021816032D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    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
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,878)
2863

>  <Formula> (1,878)
C14H18O4

>  <MolWeight> (1,878)
250.29032

>  <Item Name> (1,878)
Trolox

>  <Catalog Number> (1,878)
S3665

>  <Synonyms> (1,878)
N/A

>  <Target> (1,878)
Vitamin

>  <Form> (1,878)
free base

>  <URL> (1,878)
http://www.selleckchem.com/products/trolox.html

>  <CAS Number> (1,878)
53188-07-1

>  <ALogP> (1,878)
3.489

>  <HBA_Count> (1,878)
2

>  <HBD_Count> (1,878)
1

>  <Num_RotatableBonds> (1,878)
1

$$$$
S3660 Uniconazole.cdx
csChFnd80/03021816032D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,879)
2865

>  <Formula> (1,879)
C15H18ClN3O

>  <MolWeight> (1,879)
291.77592

>  <Item Name> (1,879)
Uniconazole

>  <Catalog Number> (1,879)
S3660

>  <Synonyms> (1,879)
S 3307D, XE 1019D

>  <Target> (1,879)
cytochrome P450 707As

>  <Form> (1,879)
free base

>  <URL> (1,879)
http://www.selleckchem.com/products/uniconazole.html

>  <CAS Number> (1,879)
83657-22-1

>  <ALogP> (1,879)
3.098

>  <HBA_Count> (1,879)
2

>  <HBD_Count> (1,879)
1

>  <Num_RotatableBonds> (1,879)
4

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/03021816032D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    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  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (1,880)
2866

>  <Formula> (1,880)
C11H14ClN

>  <MolWeight> (1,880)
195.68856

>  <Item Name> (1,880)
Pargyline hydrochloride

>  <Catalog Number> (1,880)
S3690

>  <Synonyms> (1,880)
Pargylamine hydrochloride

>  <Target> (1,880)
monoamine oxidase (MAO)-B

>  <Form> (1,880)
hydrochloride 

>  <URL> (1,880)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

>  <CAS Number> (1,880)
306-07-0

>  <ALogP> (1,880)
3.477

>  <HBA_Count> (1,880)
0

>  <HBD_Count> (1,880)
0

>  <Num_RotatableBonds> (1,880)
3

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/03021816032D

 11 12  0  0  0  0  0  0  0  0999 V2000
    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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   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
    4.9688    2.5326    0.0000 N   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
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   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
  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  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,881)
2867

>  <Formula> (1,881)
C5H4N4O2

>  <MolWeight> (1,881)
152.11086

>  <Item Name> (1,881)
2,6-Dihydroxypurine

>  <Catalog Number> (1,881)
S3693

>  <Synonyms> (1,881)
xanthine, Isoxanthine

>  <Target> (1,881)
Others

>  <Form> (1,881)
free base

>  <URL> (1,881)
http://www.selleckchem.com/products/2-6-dihydroxypurine.html

>  <CAS Number> (1,881)
69-89-6

>  <ALogP> (1,881)
-0.718

>  <HBA_Count> (1,881)
3

>  <HBD_Count> (1,881)
3

>  <Num_RotatableBonds> (1,881)
0

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/03021816032D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    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
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   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    0.0000    0.0000 N   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
  3  6  2  0  0  0  0
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  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,882)
2868

>  <Formula> (1,882)
C4H6N4O

>  <MolWeight> (1,882)
126.11664

>  <Item Name> (1,882)
2,4-Diamino-6-hydroxypyrimidine

>  <Catalog Number> (1,882)
S3688

>  <Synonyms> (1,882)
DAHP

>  <Target> (1,882)
GTP cyclohydrolase I

>  <Form> (1,882)
free base

>  <URL> (1,882)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

>  <CAS Number> (1,882)
56-06-4

>  <ALogP> (1,882)
-0.085

>  <HBA_Count> (1,882)
2

>  <HBD_Count> (1,882)
3

>  <Num_RotatableBonds> (1,882)
0

$$$$
S3713 Moxidectin.cdx
csChFnd80/03021816032D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.4539   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6708    9.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539   11.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968   11.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   10.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    7.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6306   12.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8474   11.4615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1146    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    6.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306   13.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   10.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637   10.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2327    8.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181   14.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    4.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1108    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   13.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   10.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    3.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3441    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,883)
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>  <Formula> (1,883)
C37H53NO8

>  <MolWeight> (1,883)
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>  <Item Name> (1,883)
Moxidectin

>  <Catalog Number> (1,883)
S3713

>  <Synonyms> (1,883)
milbemycin B

>  <Target> (1,883)
Antifection

>  <Form> (1,883)
free base

>  <URL> (1,883)
http://www.selleckchem.com/products/moxidectin.html

>  <CAS Number> (1,883)
113507-06-5

>  <ALogP> (1,883)
5.026

>  <HBA_Count> (1,883)
7

>  <HBD_Count> (1,883)
1

>  <Num_RotatableBonds> (1,883)
3

$$$$
S3728 Grazoprevir.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,884)
2873

>  <Formula> (1,884)
C38H50N6O9S

>  <MolWeight> (1,884)
766.9034

>  <Item Name> (1,884)
Grazoprevir

>  <Catalog Number> (1,884)
S3728

>  <Synonyms> (1,884)
MK5172

>  <Target> (1,884)
Hepatitis C Virus NS3/4A Protease

>  <Form> (1,884)
free base

>  <URL> (1,884)
http://www.selleckchem.com/products/grazoprevir.html

>  <CAS Number> (1,884)
1350514-68-9

>  <ALogP> (1,884)
3.975

>  <HBA_Count> (1,884)
11

>  <HBD_Count> (1,884)
3

>  <Num_RotatableBonds> (1,884)
8

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,885)
2875

>  <Formula> (1,885)
C9H12Cl2N4O2

>  <MolWeight> (1,885)
279.12318

>  <Item Name> (1,885)
Tipiracil hydrochloride

>  <Catalog Number> (1,885)
S3731

>  <Synonyms> (1,885)
MA-1 hydrochloride

>  <Target> (1,885)
thymidine phosphorylase

>  <Form> (1,885)
hydrochloride

>  <URL> (1,885)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

>  <CAS Number> (1,885)
183204-72-0

>  <ALogP> (1,885)
-0.388

>  <HBA_Count> (1,885)
2

>  <HBD_Count> (1,885)
2

>  <Num_RotatableBonds> (1,885)
2

$$$$
S3641 Osalmid.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,886)
2881

>  <Formula> (1,886)
C13H11NO3

>  <MolWeight> (1,886)
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>  <Item Name> (1,886)
Osalmid

>  <Catalog Number> (1,886)
S3641

>  <Synonyms> (1,886)
N/A

>  <Target> (1,886)
ribonucleotide reductase

>  <Form> (1,886)
free base

>  <URL> (1,886)
http://www.selleckchem.com/products/osalmid.html

>  <CAS Number> (1,886)
526-18-1

>  <ALogP> (1,886)
2.13

>  <HBA_Count> (1,886)
1

>  <HBD_Count> (1,886)
3

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2

$$$$
S3644 Sulfamonomethoxine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,887)
2882

>  <Formula> (1,887)
C11H12N4O3S

>  <MolWeight> (1,887)
280.30298

>  <Item Name> (1,887)
Sulfamonomethoxine

>  <Catalog Number> (1,887)
S3644

>  <Synonyms> (1,887)
N/A

>  <Target> (1,887)
Antifection

>  <Form> (1,887)
free base

>  <URL> (1,887)
http://www.selleckchem.com/products/sulfamonomethoxine.html

>  <CAS Number> (1,887)
1220-83-3

>  <ALogP> (1,887)
0.854

>  <HBA_Count> (1,887)
5

>  <HBD_Count> (1,887)
2

>  <Num_RotatableBonds> (1,887)
4

$$$$
S3648 Amlexanox.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,888)
2883

>  <Formula> (1,888)
C16H14N2O4

>  <MolWeight> (1,888)
298.29336

>  <Item Name> (1,888)
Amlexanox

>  <Catalog Number> (1,888)
S3648

>  <Synonyms> (1,888)
AA-673, CHX-3673

>  <Target> (1,888)
TBK1,IKK-¦Å

>  <Form> (1,888)
free base

>  <URL> (1,888)
http://www.selleckchem.com/products/amlexanox.html

>  <CAS Number> (1,888)
68302-57-8

>  <ALogP> (1,888)
2.969

>  <HBA_Count> (1,888)
4

>  <HBD_Count> (1,888)
1

>  <Num_RotatableBonds> (1,888)
2

$$$$
S3649 Ceftazidime.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,889)
2884

>  <Formula> (1,889)
C22H22N6O7S2

>  <MolWeight> (1,889)
546.57608

>  <Item Name> (1,889)
Ceftazidime

>  <Catalog Number> (1,889)
S3649

>  <Synonyms> (1,889)
N/A

>  <Target> (1,889)
Antifection

>  <Form> (1,889)
inner salt

>  <URL> (1,889)
http://www.selleckchem.com/products/ceftazidime.html

>  <CAS Number> (1,889)
72558-82-8

>  <ALogP> (1,889)
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>  <HBA_Count> (1,889)
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>  <HBD_Count> (1,889)
2

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9

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,890)
2885

>  <Formula> (1,890)
C4H6N4O

>  <MolWeight> (1,890)
126.11664

>  <Item Name> (1,890)
4-Amino-5-imidazolecarboxamide

>  <Catalog Number> (1,890)
S3651

>  <Synonyms> (1,890)
N/A

>  <Target> (1,890)
Others

>  <Form> (1,890)
free base

>  <URL> (1,890)
http://www.selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

>  <CAS Number> (1,890)
360-97-4

>  <ALogP> (1,890)
-1.475

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>  <HBD_Count> (1,890)
3

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1

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,891)
2887

>  <Formula> (1,891)
C19H28Cl2N6O6S2

>  <MolWeight> (1,891)
571.49822

>  <Item Name> (1,891)
Cefepime Dihydrochloride Monohydrate

>  <Catalog Number> (1,891)
S3655

>  <Synonyms> (1,891)
N/A

>  <Target> (1,891)
Antifection

>  <Form> (1,891)
dihydrochloride hydrate

>  <URL> (1,891)
http://www.selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

>  <CAS Number> (1,891)
123171-59-5

>  <ALogP> (1,891)
-2.421

>  <HBA_Count> (1,891)
5

>  <HBD_Count> (1,891)
2

>  <Num_RotatableBonds> (1,891)
7

$$$$
S3656 Piribedil.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,892)
2888

>  <Formula> (1,892)
C16H18N4O2

>  <MolWeight> (1,892)
298.33972

>  <Item Name> (1,892)
Piribedil

>  <Catalog Number> (1,892)
S3656

>  <Synonyms> (1,892)
Trivastal, Trivastan

>  <Target> (1,892)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (1,892)
free base

>  <URL> (1,892)
http://www.selleckchem.com/products/piribedil.html

>  <CAS Number> (1,892)
3605-01-4

>  <ALogP> (1,892)
2.043

>  <HBA_Count> (1,892)
4

>  <HBD_Count> (1,892)
0

>  <Num_RotatableBonds> (1,892)
3

$$$$
S3657 Promestriene.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,893)
2889

>  <Formula> (1,893)
C22H32O2

>  <MolWeight> (1,893)
328.48828

>  <Item Name> (1,893)
Promestriene

>  <Catalog Number> (1,893)
S3657

>  <Synonyms> (1,893)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (1,893)
Estrogen Receptor

>  <Form> (1,893)
free base

>  <URL> (1,893)
http://www.selleckchem.com/products/promestriene.html

>  <CAS Number> (1,893)
39219-28-8

>  <ALogP> (1,893)
5.344

>  <HBA_Count> (1,893)
2

>  <HBD_Count> (1,893)
0

>  <Num_RotatableBonds> (1,893)
4

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,894)
2890

>  <Formula> (1,894)
C12H11N5O

>  <MolWeight> (1,894)
241.24864

>  <Item Name> (1,894)
O6-Benzylguanine

>  <Catalog Number> (1,894)
S3658

>  <Synonyms> (1,894)
O6-BG

>  <Target> (1,894)
O6-alkylguanine DNA alkyltransferase

>  <Form> (1,894)
free base

>  <URL> (1,894)
http://www.selleckchem.com/products/o6-benzylguanine.html

>  <CAS Number> (1,894)
19916-73-5

>  <ALogP> (1,894)
1.646

>  <HBA_Count> (1,894)
4

>  <HBD_Count> (1,894)
2

>  <Num_RotatableBonds> (1,894)
3

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,895)
2892

>  <Formula> (1,895)
C19H23Cl2N5O2

>  <MolWeight> (1,895)
424.32422

>  <Item Name> (1,895)
Pirenzepine dihydrochloride

>  <Catalog Number> (1,895)
S3662

>  <Synonyms> (1,895)
N/A

>  <Target> (1,895)
AChR

>  <Form> (1,895)
dihydrochloride

>  <URL> (1,895)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

>  <CAS Number> (1,895)
29868-97-1

>  <ALogP> (1,895)
1.803

>  <HBA_Count> (1,895)
3

>  <HBD_Count> (1,895)
1

>  <Num_RotatableBonds> (1,895)
2

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/03021816032D

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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,896)
2894

>  <Formula> (1,896)
C15H14N4O2S

>  <MolWeight> (1,896)
314.36226

>  <Item Name> (1,896)
Sulfaphenazole

>  <Catalog Number> (1,896)
S3673

>  <Synonyms> (1,896)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (1,896)
CYP2C9

>  <Form> (1,896)
free base

>  <URL> (1,896)
http://www.selleckchem.com/products/sulfaphenazole.html

>  <CAS Number> (1,896)
526-08-9

>  <ALogP> (1,896)
1.922

>  <HBA_Count> (1,896)
3

>  <HBD_Count> (1,896)
2

>  <Num_RotatableBonds> (1,896)
4

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/03021816032D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,897)
2895

>  <Formula> (1,897)
C4H14Cl2N2S2

>  <MolWeight> (1,897)
225.20336

>  <Item Name> (1,897)
Cystamine dihydrochloride

>  <Catalog Number> (1,897)
S3695

>  <Synonyms> (1,897)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (1,897)
Antifection

>  <Form> (1,897)
dihydrochloride

>  <URL> (1,897)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

>  <CAS Number> (1,897)
56-17-7

>  <ALogP> (1,897)
0.491

>  <HBA_Count> (1,897)
0

>  <HBD_Count> (1,897)
2

>  <Num_RotatableBonds> (1,897)
5

$$$$
S3710 Fosfomycin calcium.cdx
csChFnd80/03021816032D

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    2.6346    3.1802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0346    3.1871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2504    2.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    2.4743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
  3  6  1  1  0  0  0
M  END
>  <Mol_ID> (1,898)
2898

>  <Formula> (1,898)
C3H5CaO4P

>  <MolWeight> (1,898)
176.121161

>  <Item Name> (1,898)
Fosfomycin calcium

>  <Catalog Number> (1,898)
S3710

>  <Synonyms> (1,898)
phosphomycin calcium, phosphonomycin calcium|

>  <Target> (1,898)
UDP-N-acetylglucosamine-3-enolpyruvyltransfe

>  <Form> (1,898)
calcium salt

>  <URL> (1,898)
http://www.selleckchem.com/products/fosfomycin-calcium.html

>  <CAS Number> (1,898)
26472-47-9

>  <ALogP> (1,898)
-2.496

>  <HBA_Count> (1,898)
1

>  <HBD_Count> (1,898)
0

>  <Num_RotatableBonds> (1,898)
1

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/03021816032D

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   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,899)
2900

>  <Formula> (1,899)
C19H18CaN2O9

>  <MolWeight> (1,899)
458.43222

>  <Item Name> (1,899)
Carbasalate Calcium

>  <Catalog Number> (1,899)
S3711

>  <Synonyms> (1,899)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,899)
platelet aggregation

>  <Form> (1,899)
calcium salt

>  <URL> (1,899)
http://www.selleckchem.com/products/carbasalate-calcium.html

>  <CAS Number> (1,899)
5749-67-7

>  <ALogP> (1,899)
1.594

>  <HBA_Count> (1,899)
9

>  <HBD_Count> (1,899)
2

>  <Num_RotatableBonds> (1,899)
10

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/03021816032D

 48 50  0  0  0  0  0  0  0  0999 V2000
    9.7442    7.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7442    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    5.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1707    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1707    7.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    8.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3251    7.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9562    9.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4317    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7865    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,900)
2901

>  <Formula> (1,900)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (1,900)
864.2865126

>  <Item Name> (1,900)
Cangrelor Tetrasodium

>  <Catalog Number> (1,900)
S3737

>  <Synonyms> (1,900)
AR-C69931MX

>  <Target> (1,900)
P2Y12 receptor

>  <Form> (1,900)
tetrasodium salt

>  <URL> (1,900)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

>  <CAS Number> (1,900)
163706-36-3

>  <ALogP> (1,900)
2.787

>  <HBA_Count> (1,900)
10

>  <HBD_Count> (1,900)
3

>  <Num_RotatableBonds> (1,900)
20

$$$$
S3705 Chlorobutanol.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,901)
2904

>  <Formula> (1,901)
C4H7Cl3O

>  <MolWeight> (1,901)
177.45678

>  <Item Name> (1,901)
Chlorobutanol

>  <Catalog Number> (1,901)
S3705

>  <Synonyms> (1,901)
Chlorbutol, Chloreton, Chloretone, Chlortran|

>  <Target> (1,901)
Antifection

>  <Form> (1,901)
free base

>  <URL> (1,901)
http://www.selleckchem.com/products/chlorobutanol.html

>  <CAS Number> (1,901)
57-15-8

>  <ALogP> (1,901)
1.822

>  <HBA_Count> (1,901)
0

>  <HBD_Count> (1,901)
0

>  <Num_RotatableBonds> (1,901)
1

$$$$
S3717 Testosterone Enanthate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,902)
2905

>  <Formula> (1,902)
C26H40O3

>  <MolWeight> (1,902)
400.594

>  <Item Name> (1,902)
Testosterone Enanthate

>  <Catalog Number> (1,902)
S3717

>  <Synonyms> (1,902)
Testosterone heptanoate, NSC-17591

>  <Target> (1,902)
androgen receptor

>  <Form> (1,902)
free base

>  <URL> (1,902)
http://www.selleckchem.com/products/testosterone-enanthate.html

>  <CAS Number> (1,902)
315-37-7

>  <ALogP> (1,902)
6.344

>  <HBA_Count> (1,902)
3

>  <HBD_Count> (1,902)
0

>  <Num_RotatableBonds> (1,902)
7

$$$$
S3719 Topiroxostat.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,903)
2908

>  <Formula> (1,903)
C13H8N6

>  <MolWeight> (1,903)
248.24282

>  <Item Name> (1,903)
Topiroxostat

>  <Catalog Number> (1,903)
S3719

>  <Synonyms> (1,903)
N/A

>  <Target> (1,903)
XOR

>  <Form> (1,903)
free base

>  <URL> (1,903)
http://www.selleckchem.com/products/topiroxostat.html

>  <CAS Number> (1,903)
577778-58-6

>  <ALogP> (1,903)
1.141

>  <HBA_Count> (1,903)
4

>  <HBD_Count> (1,903)
1

>  <Num_RotatableBonds> (1,903)
2

$$$$
S3722 Isavuconazole.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,904)
2910

>  <Formula> (1,904)
C22H17F2N5OS

>  <MolWeight> (1,904)
437.4650864

>  <Item Name> (1,904)
Isavuconazole

>  <Catalog Number> (1,904)
S3722

>  <Synonyms> (1,904)
BAL-4815, RO-0094815

>  <Target> (1,904)
Antifection

>  <Form> (1,904)
free base

>  <URL> (1,904)
http://www.selleckchem.com/products/isavuconazole.html

>  <CAS Number> (1,904)
241479-67-4

>  <ALogP> (1,904)
3.904

>  <HBA_Count> (1,904)
3

>  <HBD_Count> (1,904)
0

>  <Num_RotatableBonds> (1,904)
6

$$$$
S3724 Velpatasvir.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,905)
2912

>  <Formula> (1,905)
C49H54N8O8

>  <MolWeight> (1,905)
883.00186

>  <Item Name> (1,905)
Velpatasvir

>  <Catalog Number> (1,905)
S3724

>  <Synonyms> (1,905)
GS-5816

>  <Target> (1,905)
NS5A

>  <Form> (1,905)
free base

>  <URL> (1,905)
http://www.selleckchem.com/products/velpatasvir.html

>  <CAS Number> (1,905)
1377049-84-7

>  <ALogP> (1,905)
5.789

>  <HBA_Count> (1,905)
10

>  <HBD_Count> (1,905)
4

>  <Num_RotatableBonds> (1,905)
13

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,906)
2913

>  <Formula> (1,906)
C29H34BrNO2

>  <MolWeight> (1,906)
508.48976

>  <Item Name> (1,906)
Umeclidinium bromide

>  <Catalog Number> (1,906)
S3735

>  <Synonyms> (1,906)
N/A

>  <Target> (1,906)
mAChR

>  <Form> (1,906)
bromide

>  <URL> (1,906)
http://www.selleckchem.com/products/umeclidinium-bromide.html

>  <CAS Number> (1,906)
869113-09-7

>  <ALogP> (1,906)
0.924

>  <HBA_Count> (1,906)
1

>  <HBD_Count> (1,906)
0

>  <Num_RotatableBonds> (1,906)
8

$$$$
S3740 Selegiline HCl.cdx
csChFnd80/03021816032D

 15 14  0  0  0  0  0  0  0  0999 V2000
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    6.0591    4.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,907)
2914

>  <Formula> (1,907)
C13H18ClN

>  <MolWeight> (1,907)
223.74172

>  <Item Name> (1,907)
Selegiline HCl

>  <Catalog Number> (1,907)
S3740

>  <Synonyms> (1,907)
L-deprenyl HCl, L-Deprenalin HCl, (?)-selegiline HCl

>  <Target> (1,907)
MAO-B

>  <Form> (1,907)
hydrochloride

>  <URL> (1,907)
http://www.selleckchem.com/products/selegiline-hcl.html

>  <CAS Number> (1,907)
14611-52-0

>  <ALogP> (1,907)
4.176

>  <HBA_Count> (1,907)
0

>  <HBD_Count> (1,907)
0

>  <Num_RotatableBonds> (1,907)
4

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/03021816032D

 30 27  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,908)
2916

>  <Formula> (1,908)
C17H17N3Na2O8

>  <MolWeight> (1,908)
437.31172

>  <Item Name> (1,908)
Balsalazide disodium

>  <Catalog Number> (1,908)
S3745

>  <Synonyms> (1,908)
N/A

>  <Target> (1,908)
Immunology & Inflammation related

>  <Form> (1,908)
disodium salt dihydrate

>  <URL> (1,908)
http://www.selleckchem.com/products/balsalazide-disodium.html

>  <CAS Number> (1,908)
150399-21-6

>  <ALogP> (1,908)
-0.838

>  <HBA_Count> (1,908)
3

>  <HBD_Count> (1,908)
2

>  <Num_RotatableBonds> (1,908)
7

$$$$
S3746 Lumefantrine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,909)
2917

>  <Formula> (1,909)
C30H32Cl3NO

>  <MolWeight> (1,909)
528.94018

>  <Item Name> (1,909)
Lumefantrine

>  <Catalog Number> (1,909)
S3746

>  <Synonyms> (1,909)
benflumetol

>  <Target> (1,909)
Antifection

>  <Form> (1,909)
free base

>  <URL> (1,909)
http://www.selleckchem.com/products/lumefantrine.html

>  <CAS Number> (1,909)
82186-77-4

>  <ALogP> (1,909)
9.196

>  <HBA_Count> (1,909)
0

>  <HBD_Count> (1,909)
1

>  <Num_RotatableBonds> (1,909)
10

$$$$
S3689 Ethidium bromide.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,910)
2919

>  <Formula> (1,910)
C21H20BrN3

>  <MolWeight> (1,910)
394.3076

>  <Item Name> (1,910)
Ethidium bromide

>  <Catalog Number> (1,910)
S3689

>  <Synonyms> (1,910)
Homidium bromide, EtBr, EB

>  <Target> (1,910)
Others

>  <Form> (1,910)
bromide

>  <URL> (1,910)
http://www.selleckchem.com/products/ethidium-bromide.html

>  <CAS Number> (1,910)
1239-45-8

>  <ALogP> (1,910)
1.79

>  <HBA_Count> (1,910)
0

>  <HBD_Count> (1,910)
2

>  <Num_RotatableBonds> (1,910)
2

$$$$
S3707 Ethopabate.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,911)
2921

>  <Formula> (1,911)
C12H15NO4

>  <MolWeight> (1,911)
237.2518

>  <Item Name> (1,911)
Ethopabate

>  <Catalog Number> (1,911)
S3707

>  <Synonyms> (1,911)
Ethyl pabate

>  <Target> (1,911)
Antifection

>  <Form> (1,911)
free base

>  <URL> (1,911)
http://www.selleckchem.com/products/ethopabate.html

>  <CAS Number> (1,911)
59-06-3

>  <ALogP> (1,911)
1.138

>  <HBA_Count> (1,911)
4

>  <HBD_Count> (1,911)
1

>  <Num_RotatableBonds> (1,911)
5

$$$$
S3708 Sulfachloropyridazine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,912)
2922

>  <Formula> (1,912)
C10H9ClN4O2S

>  <MolWeight> (1,912)
284.72206

>  <Item Name> (1,912)
Sulfachloropyridazine

>  <Catalog Number> (1,912)
S3708

>  <Synonyms> (1,912)
N/A

>  <Target> (1,912)
Antifection

>  <Form> (1,912)
free base

>  <URL> (1,912)
http://www.selleckchem.com/products/sulfachloropyridazine.html

>  <CAS Number> (1,912)
80-32-0

>  <ALogP> (1,912)
1.365

>  <HBA_Count> (1,912)
4

>  <HBD_Count> (1,912)
2

>  <Num_RotatableBonds> (1,912)
3

$$$$
S3642 Cesium chloride.cdx
csChFnd80/03021816032D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,913)
2927

>  <Formula> (1,913)
ClCs

>  <MolWeight> (1,913)
168.35845

>  <Item Name> (1,913)
Cesium chloride

>  <Catalog Number> (1,913)
S3642

>  <Synonyms> (1,913)
CsCl

>  <Target> (1,913)
Others

>  <Form> (1,913)
inorganic salt

>  <URL> (1,913)
http://www.selleckchem.com/products/cesium-chloride.html

>  <CAS Number> (1,913)
7647-17-8

>  <ALogP> (1,913)
0.485

>  <HBA_Count> (1,913)
0

>  <HBD_Count> (1,913)
0

>  <Num_RotatableBonds> (1,913)
0

$$$$
S3685 4-Biphenylacetic acid.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,914)
2928

>  <Formula> (1,914)
C14H12O2

>  <MolWeight> (1,914)
212.24388

>  <Item Name> (1,914)
4-Biphenylacetic acid

>  <Catalog Number> (1,914)
S3685

>  <Synonyms> (1,914)
BPA

>  <Target> (1,914)
Immunology & Inflammation related

>  <Form> (1,914)
free base

>  <URL> (1,914)
http://www.selleckchem.com/products/4-biphenylacetic-acid.html

>  <CAS Number> (1,914)
5728-52-9

>  <ALogP> (1,914)
3.013

>  <HBA_Count> (1,914)
1

>  <HBD_Count> (1,914)
0

>  <Num_RotatableBonds> (1,914)
3

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,915)
2931

>  <Formula> (1,915)
C27H45N5O5

>  <MolWeight> (1,915)
519.6767

>  <Item Name> (1,915)
Boceprevir

>  <Catalog Number> (1,915)
S3733

>  <Synonyms> (1,915)
N/A

>  <Target> (1,915)
hepatitis C virus (HCV) protease

>  <Form> (1,915)
free base

>  <URL> (1,915)
http://www.selleckchem.com/products/boceprevir.html

>  <CAS Number> (1,915)
394730-60-0

>  <ALogP> (1,915)
1.623

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>  <HBD_Count> (1,915)
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$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,916)
2933

>  <Formula> (1,916)
C16H17ClN2O4S

>  <MolWeight> (1,916)
368.83518

>  <Item Name> (1,916)
NLRP3 Inflammasome Inhibitor I

>  <Catalog Number> (1,916)
S3680

>  <Synonyms> (1,916)
N/A

>  <Target> (1,916)
NLRP3 inflammasome

>  <Form> (1,916)
free base

>  <URL> (1,916)
http://www.selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

>  <CAS Number> (1,916)
16673-34-0

>  <ALogP> (1,916)
2.296

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4

>  <HBD_Count> (1,916)
2

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6

$$$$
S3628 BHQ.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,917)
2935

>  <Formula> (1,917)
C14H22O2

>  <MolWeight> (1,917)
222.32328

>  <Item Name> (1,917)
BHQ

>  <Catalog Number> (1,917)
S3628

>  <Synonyms> (1,917)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (1,917)
SERCA

>  <Form> (1,917)
free base

>  <URL> (1,917)
http://www.selleckchem.com/products/bhq.html

>  <CAS Number> (1,917)
88-58-4

>  <ALogP> (1,917)
4.146

>  <HBA_Count> (1,917)
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2

>  <Num_RotatableBonds> (1,917)
2

$$$$
S3715 Boldenone Undecylenate.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,918)
2936

>  <Formula> (1,918)
C30H44O3

>  <MolWeight> (1,918)
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>  <Item Name> (1,918)
Boldenone Undecylenate

>  <Catalog Number> (1,918)
S3715

>  <Synonyms> (1,918)
N/A

>  <Target> (1,918)
androgen receptor

>  <Form> (1,918)
free base

>  <URL> (1,918)
http://www.selleckchem.com/products/boldenone-undecylenate.html

>  <CAS Number> (1,918)
13103-34-9

>  <ALogP> (1,918)
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$$$$
S3664 Flupenthixol dihydrochloride.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,919)
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>  <Formula> (1,919)
C23H27Cl2F3N2OS

>  <MolWeight> (1,919)
507.4394896

>  <Item Name> (1,919)
Flupenthixol dihydrochloride

>  <Catalog Number> (1,919)
S3664

>  <Synonyms> (1,919)
N/A

>  <Target> (1,919)
dopamine receptors

>  <Form> (1,919)
dihydrochloride

>  <URL> (1,919)
http://www.selleckchem.com/products/flupenthixol-dihydrochloride.html

>  <CAS Number> (1,919)
51529-01-2

>  <ALogP> (1,919)
5.583

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0

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1

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6

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/03021816032D

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?0.5Ca2+?
M  END
>  <Mol_ID> (1,920)
2945

>  <Formula> (1,920)
C5H10NO4RS-

>  <MolWeight> (1,920)
180.2022

>  <Item Name> (1,920)
Acamprosate CalciuM

>  <Catalog Number> (1,920)
S3748

>  <Synonyms> (1,920)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate

>  <Target> (1,920)
GABA Receptor

>  <Form> (1,920)
calcium salt

>  <URL> (1,920)
http://www.selleckchem.com/products/acamprosate-calcium.html

>  <CAS Number> (1,920)
77337-73-6

>  <ALogP> (1,920)
-2.67

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1

>  <HBD_Count> (1,920)
1

>  <Num_RotatableBonds> (1,920)
4

$$$$
Colchicine.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,921)
2946

>  <Formula> (1,921)
C22H25NO6

>  <MolWeight> (1,921)
399.437

>  <Item Name> (1,921)
Colchicine

>  <Catalog Number> (1,921)
S2284

>  <Synonyms> (1,921)
Colchineos, Colchisol, Colcin

>  <Target> (1,921)
Microtubule Associated inhibitor

>  <Form> (1,921)
free base

>  <URL> (1,921)
http://www.selleckchem.com/products/colchicine.html

>  <CAS Number> (1,921)
64-86-8

>  <ALogP> (1,921)
2.044

>  <HBA_Count> (1,921)
6

>  <HBD_Count> (1,921)
1

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5

$$$$
Cinchonine.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,922)
2947

>  <Formula> (1,922)
C19H22N2O

>  <MolWeight> (1,922)
294.39078

>  <Catalog Number> (1,922)
S2283

>  <Synonyms> (1,922)
N/A

>  <Target> (1,922)
Others

>  <Form> (1,922)
free base

>  <URL> (1,922)
http://www.selleckchem.com/products/cinchonine.html

>  <CAS Number> (1,922)
118-10-5

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>  <HBD_Count> (1,922)
1

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$$$$
S3666 Ilaprazole.cdx
csChFnd80/03021816032D

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>  <Formula> (1,923)
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Ilaprazole

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S3666

>  <Synonyms> (1,923)
IY-81149

>  <Target> (1,923)
Proton pump,TOPK

>  <Form> (1,923)
free base

>  <URL> (1,923)
http://www.selleckchem.com/products/ilaprazole.html

>  <CAS Number> (1,923)
172152-36-2

>  <ALogP> (1,923)
3.311

>  <HBA_Count> (1,923)
4

>  <HBD_Count> (1,923)
1

>  <Num_RotatableBonds> (1,923)
5

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/03021816032D

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M  END
>  <Mol_ID> (1,924)
2950

>  <Formula> (1,924)
C9H9BrO2

>  <MolWeight> (1,924)
229.07056

>  <Item Name> (1,924)
PTP Inhibitor II

>  <Catalog Number> (1,924)
S3678

>  <Synonyms> (1,924)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (1,924)
PTP

>  <Form> (1,924)
free base

>  <URL> (1,924)
http://www.selleckchem.com/products/ptp-inhibitor-2.html

>  <CAS Number> (1,924)
2632-13-5

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2.23

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2

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0

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3

$$$$
S3643 Amitraz.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,925)
2951

>  <Formula> (1,925)
C19H23N3

>  <MolWeight> (1,925)
293.40602

>  <Item Name> (1,925)
Amitraz

>  <Catalog Number> (1,925)
S3643

>  <Synonyms> (1,925)
NSC 324552

>  <Target> (1,925)
¦Á2 adrenergic receptor

>  <Form> (1,925)
free base

>  <URL> (1,925)
http://www.selleckchem.com/products/amitraz.html

>  <CAS Number> (1,925)
33089-61-1

>  <ALogP> (1,925)
4.825

>  <HBA_Count> (1,925)
2

>  <HBD_Count> (1,925)
0

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4

$$$$
S3686 Thioisonicotinamide.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,926)
2952

>  <Formula> (1,926)
C6H6N2S

>  <MolWeight> (1,926)
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Thioisonicotinamide

>  <Catalog Number> (1,926)
S3686

>  <Synonyms> (1,926)
Pyridine-4-carbothioamide, Isothionicotinamide, 4-Pyridylthiocarboxamide

>  <Target> (1,926)
Others

>  <Form> (1,926)
free base

>  <URL> (1,926)
http://www.selleckchem.com/products/thioisonicotinamide.html

>  <CAS Number> (1,926)
2196-13-6

>  <ALogP> (1,926)
0.549

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1

>  <HBD_Count> (1,926)
1

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1

$$$$
S3681.cdx
csChFnd80/03021816032D

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>  <Mol_ID> (1,927)
2954

>  <Formula> (1,927)
C31H52O3

>  <MolWeight> (1,927)
472.74278

>  <Item Name> (1,927)
Vitamin E Acetate

>  <Catalog Number> (1,927)
S3681

>  <Synonyms> (1,927)
Tocopherol acetate

>  <Target> (1,927)
Others

>  <Form> (1,927)
free base

>  <URL> (1,927)
http://www.selleckchem.com/products/vitamin-e-acetate.html

>  <CAS Number> (1,927)
58-95-7

>  <ALogP> (1,927)
10.45

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>  <HBD_Count> (1,927)
0

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14

$$$$
