ABT-888(Veliparib).cdx
csChFnd80/03021816112D

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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
csChFnd80/03021816112D

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2

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C22H18N4OS

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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
csChFnd80/03021816112D

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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
csChFnd80/03021816112D

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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
csChFnd80/03021816112D

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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
csChFnd80/03021816112D

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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
csChFnd80/03021816112D

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>  <Mol_ID> (8)
8

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

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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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Bcl-2 

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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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2

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$$$$
untitled.cdx
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13

>  <Formula> (13)
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>  <Item Name> (13)
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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

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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
csChFnd80/03021816112D

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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

$$$$
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csChFnd80/03021816112D

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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
csChFnd80/03021816112D

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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

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2

>  <Num_RotatableBonds> (17)
7

$$$$
untitled.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (18)
18

>  <Formula> (18)
C21H24ClN7O2S

>  <MolWeight> (18)
473.97896

>  <Item Name> (18)
Pazopanib HCl

>  <Catalog Number> (18)
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

>  <HBD_Count> (18)
2

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5

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

>  <Formula> (19)
C16H14F3IN2O4

>  <MolWeight> (19)
482.1930396

>  <Item Name> (19)
PD0325901

>  <Catalog Number> (19)
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

>  <Num_RotatableBonds> (19)
7

$$$$
Dimesna.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C4H8Na2O6S4

>  <MolWeight> (20)
326.34226

>  <Item Name> (20)
Dimesna

>  <Catalog Number> (20)
S1201

>  <Synonyms> (20)
BNP7787, Tavocept, BioNumerik

>  <Target> (20)
Others

>  <Form> (20)
Disodium salt

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

>  <CAS Number> (20)
16208-51-8

>  <ALogP> (20)
-4.295

>  <HBA_Count> (20)
0

>  <HBD_Count> (20)
0

>  <Num_RotatableBonds> (20)
7

$$$$
1.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C19H16N4O3

>  <MolWeight> (21)
348.35534

>  <Item Name> (21)
PI-103

>  <Catalog Number> (21)
S1038

>  <Synonyms> (21)
N/A

>  <Target> (21)
DNA-PK, PI3K, mTOR

>  <Form> (21)
Free Base

>  <URL> (21)
http://www.selleckchem.com/products/PI-103.html

>  <CAS Number> (21)
371935-74-9

>  <ALogP> (21)
2.798

>  <HBA_Count> (21)
5

>  <HBD_Count> (21)
1

>  <Num_RotatableBonds> (21)
2

$$$$
RAPAMYCIN.cdx
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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
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 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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 45 64  1  6  0  0  0
 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

$$$$

csChFnd80/03021816112D

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 19 22  1  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
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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
csChFnd80/03021816112D

 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
csChFnd80/03021816112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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>  <Mol_ID> (25)
26

>  <Formula> (25)
C22H24BrFN4O2

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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

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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
csChFnd80/03021816112D

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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

$$$$
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csChFnd80/03021816112D

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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)

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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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209783-80-2

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3

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Enzastaurin (LY317615)

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N/A

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PKC

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Free Base

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

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170364-57-5

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4.32

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3

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Obatoclax mesylate (GX15-070)

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N/A

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Bcl-2

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Mesylate

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http://www.selleckchem.com/products/Obatoclax-Mesylate.html

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803712-79-0

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35

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S1061

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N/A

>  <Target> (34)
Mdm2

>  <Form> (34)
Free Base

>  <URL> (34)
http://www.selleckchem.com/products/Nutlin-3.html

>  <CAS Number> (34)
548472-68-0

>  <ALogP> (34)
5.434

>  <HBA_Count> (34)
5

>  <HBD_Count> (34)
1

>  <Num_RotatableBonds> (34)
6

$$$$
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>  <Mol_ID> (35)
36

>  <Formula> (35)
C28H30N6OS

>  <MolWeight> (35)
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>  <Item Name> (35)
Masitinib (AB1010)

>  <Catalog Number> (35)
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>  <Synonyms> (35)
N/A

>  <Target> (35)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (35)
Free Base

>  <URL> (35)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

>  <CAS Number> (35)
790299-79-5

>  <ALogP> (35)
4.475

>  <HBA_Count> (35)
3

>  <HBD_Count> (35)
2

>  <Num_RotatableBonds> (35)
7

$$$$
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>  <Mol_ID> (36)
37

>  <Formula> (36)
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>  <MolWeight> (36)
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>  <Item Name> (36)
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>  <Catalog Number> (36)
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>  <Synonyms> (36)
N/A

>  <Target> (36)
PI3K

>  <Form> (36)
Free Base

>  <URL> (36)
http://www.selleckchem.com/products/GDC-0941.html

>  <CAS Number> (36)
957054-30-7

>  <ALogP> (36)
2.153

>  <HBA_Count> (36)
6

>  <HBD_Count> (36)
1

>  <Num_RotatableBonds> (36)
5

$$$$
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M  END
>  <Mol_ID> (37)
38

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C22H16N4O3

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SB 431542

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S1067

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N/A

>  <Target> (37)
TGF-beta/Smad

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/SB-431542.html

>  <CAS Number> (37)
301836-41-9

>  <ALogP> (37)
3.447

>  <HBA_Count> (37)
5

>  <HBD_Count> (37)
2

>  <Num_RotatableBonds> (37)
4

$$$$
NVP-AUY922 .cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (38)
39

>  <Formula> (38)
C26H31N3O5

>  <MolWeight> (38)
465.54144

>  <Item Name> (38)
AUY922 (NVP-AUY922)

>  <Catalog Number> (38)
S1069

>  <Synonyms> (38)
N/A

>  <Target> (38)
HSP

>  <Form> (38)
Free Base

>  <URL> (38)
http://www.selleckchem.com/products/NVP-AUY922.html

>  <CAS Number> (38)
747412-49-3

>  <ALogP> (38)
4.069

>  <HBA_Count> (38)
4

>  <HBD_Count> (38)
3

>  <Num_RotatableBonds> (38)
7

$$$$
1.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (39)
40

>  <Formula> (39)
C19H21F2N7O2

>  <MolWeight> (39)
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ZSTK474

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S1072

>  <Synonyms> (39)
N/A

>  <Target> (39)
PI3K

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/ZSTK474.html

>  <CAS Number> (39)
475110-96-4

>  <ALogP> (39)
3.366

>  <HBA_Count> (39)
6

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0

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4

$$$$
1.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (40)
41

>  <Formula> (40)
C19H12Cl2N2O2

>  <MolWeight> (40)
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>  <Item Name> (40)
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S1075

>  <Synonyms> (40)
N/A

>  <Target> (40)
GSK-3

>  <Form> (40)
Free Base

>  <URL> (40)
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>  <CAS Number> (40)
280744-09-4

>  <ALogP> (40)
4.391

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2

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1

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2

$$$$
1.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (41)
42

>  <Formula> (41)
C20H14FN3O

>  <MolWeight> (41)
331.3430632

>  <Item Name> (41)
SB202190 (FHPI)

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S1077

>  <Synonyms> (41)
N/A

>  <Target> (41)
p38 MAPK

>  <Form> (41)
Free Base

>  <URL> (41)
http://www.selleckchem.com/products/SB-202190.html

>  <CAS Number> (41)
152121-30-7

>  <ALogP> (41)
4.211

>  <HBA_Count> (41)
2

>  <HBD_Count> (41)
2

>  <Num_RotatableBonds> (41)
3

$$$$

csChFnd80/03021816112D

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>  <Mol_ID> (42)
43

>  <Formula> (42)
C25H23Cl2N5O

>  <MolWeight> (42)
480.38902

>  <Item Name> (42)
MK-2206 dihydrochloride

>  <Catalog Number> (42)
S1078

>  <Synonyms> (42)
N/A

>  <Target> (42)
Akt

>  <Form> (42)
Dihydrochloride

>  <URL> (42)
http://www.selleckchem.com/products/MK-2206.html

>  <CAS Number> (42)
1032350-13-2

>  <ALogP> (42)
4.183

>  <HBA_Count> (42)
3

>  <HBD_Count> (42)
2

>  <Num_RotatableBonds> (42)
3

$$$$
untitled.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (43)
44

>  <Formula> (43)
C28H30ClN5O4S

>  <MolWeight> (43)
568.0869

>  <Item Name> (43)
SU11274

>  <Catalog Number> (43)
S1080

>  <Synonyms> (43)
PKI-SU11274

>  <Target> (43)
c-Met

>  <Form> (43)
Free Base

>  <URL> (43)
http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (43)
658084-23-2

>  <ALogP> (43)
3.477

>  <HBA_Count> (43)
4

>  <HBD_Count> (43)
2

>  <Num_RotatableBonds> (43)
5

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (44)
45

>  <Formula> (44)
C19H14Cl2N2O3S

>  <MolWeight> (44)
421.29706

>  <Item Name> (44)
Vismodegib (GDC-0449)

>  <Catalog Number> (44)
S1082

>  <Synonyms> (44)
N/A

>  <Target> (44)
Hedgehog, P-gp

>  <Form> (44)
Free Base

>  <URL> (44)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (44)
879085-55-9

>  <ALogP> (44)
4.265

>  <HBA_Count> (44)
4

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1

>  <Num_RotatableBonds> (44)
4

$$$$
Brivanib.cdx
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M  END
>  <Mol_ID> (45)
46

>  <Formula> (45)
C19H19FN4O3

>  <MolWeight> (45)
370.3775632

>  <Item Name> (45)
Brivanib (BMS-540215)

>  <Catalog Number> (45)
S1084

>  <Synonyms> (45)
N/A

>  <Target> (45)
VEGFR, FGFR

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/Brivanib.html

>  <CAS Number> (45)
649735-46-6

>  <ALogP> (45)
3.481

>  <HBA_Count> (45)
4

>  <HBD_Count> (45)
2

>  <Num_RotatableBonds> (45)
5

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (46)
47

>  <Formula> (46)
C15H14N2O4S

>  <MolWeight> (46)
318.34766

>  <Item Name> (46)
Belinostat (PXD101)

>  <Catalog Number> (46)
S1085

>  <Synonyms> (46)
N/A

>  <Target> (46)
HDAC

>  <Form> (46)
Free Base

>  <URL> (46)
http://www.selleckchem.com/products/Belinostat.html

>  <CAS Number> (46)
414864-00-9

>  <ALogP> (46)
1.8

>  <HBA_Count> (46)
3

>  <HBD_Count> (46)
2

>  <Num_RotatableBonds> (46)
5

$$$$
BSI-201.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (47)
48

>  <Formula> (47)
C7H5IN2O3

>  <MolWeight> (47)
292.03067

>  <Item Name> (47)
Iniparib (BSI-201)

>  <Catalog Number> (47)
S1087

>  <Synonyms> (47)
SAR240550

>  <Target> (47)
PARP

>  <Form> (47)
Free Base

>  <URL> (47)
http://www.selleckchem.com/products/BSI-201.html

>  <CAS Number> (47)
160003-66-7

>  <ALogP> (47)
1.304

>  <HBA_Count> (47)
1

>  <HBD_Count> (47)
1

>  <Num_RotatableBonds> (47)
2

$$$$
untitled.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (48)
49

>  <Formula> (48)
C21H23N3O5

>  <MolWeight> (48)
397.42442

>  <Item Name> (48)
PCI-24781 (Abexinostat)

>  <Catalog Number> (48)
S1090

>  <Synonyms> (48)
CRA-02478

>  <Target> (48)
HDAC

>  <Form> (48)
Free Base

>  <URL> (48)
http://www.selleckchem.com/products/PCI-24781.html

>  <CAS Number> (48)
783355-60-2

>  <ALogP> (48)
2.353

>  <HBA_Count> (48)
4

>  <HBD_Count> (48)
2

>  <Num_RotatableBonds> (48)
8

$$$$
untitled.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (49)
50

>  <Formula> (49)
C21H17NO3S2

>  <MolWeight> (49)
395.49458

>  <Item Name> (49)
KU-55933 (ATM Kinase Inhibitor)

>  <Catalog Number> (49)
S1092

>  <Synonyms> (49)
N/A

>  <Target> (49)
ATM

>  <Form> (49)
Free Base

>  <URL> (49)
http://www.selleckchem.com/products/KU-55933.html

>  <CAS Number> (49)
587871-26-9

>  <ALogP> (49)
4.393

>  <HBA_Count> (49)
3

>  <HBD_Count> (49)
0

>  <Num_RotatableBonds> (49)
2

$$$$
untitled.cdx
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54

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C19H21FN3O5P

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Rucaparib (AG-014699,PF-01367338) phosphate

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S1098

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AG-014447

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PARP

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Phosphate

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http://www.selleckchem.com/products/AG-014699.html

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459868-92-9

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2.49

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55

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C25H15ClF2N4O2

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MLN8054

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S1100

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N/A

>  <Target> (54)
Aurora Kinase

>  <Form> (54)
Free Base

>  <URL> (54)
http://www.selleckchem.com/products/MLN8054.html

>  <CAS Number> (54)
869363-13-3

>  <ALogP> (54)
6.192

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4

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1

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4

$$$$
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>  <Mol_ID> (55)
56

>  <Formula> (55)
C20H17Cl3N4

>  <MolWeight> (55)
419.73478

>  <Item Name> (55)
Vatalanib (PTK787) 2HCl

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ZK222584

>  <Target> (55)
VEGFR, c-Kit, Flt

>  <Form> (55)
Dihydrochloride

>  <URL> (55)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

>  <CAS Number> (55)
212141-51-0

>  <ALogP> (55)
5.469

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3

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1

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4

$$$$
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Aurora Kinase

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Free Base

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331771-20-1

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4.118

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BTZ043 racemate

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BTZ038, BTZ044

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Others

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Free Base

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http://www.selleckchem.com/products/BTZ043.html

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957217-65-1

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3.515

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GDC-0879

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S1104

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N/A

>  <Target> (58)
Raf

>  <Form> (58)
Free Base

>  <URL> (58)
http://www.selleckchem.com/products/GDC-0879.html

>  <CAS Number> (58)
905281-76-7

>  <ALogP> (58)
2.387

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3

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1

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>  <Formula> (59)
C19H17NO3

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LY294002

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S1105

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N/A

>  <Target> (59)
PI3K

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Free Base

>  <URL> (59)
http://www.selleckchem.com/products/LY294002.html

>  <CAS Number> (59)
154447-36-6

>  <ALogP> (59)
3.342

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3

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0

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2

$$$$
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Danusertib (PHA-739358)

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N/A

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

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>  <URL> (60)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

>  <CAS Number> (60)
827318-97-8

>  <ALogP> (60)
2.337

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c-Met, VEGFR

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c-Met

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M  END
>  <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

$$$$
TW 37.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (66)
70

>  <Formula> (66)
C33H35NO6S

>  <MolWeight> (66)
573.6991

>  <Item Name> (66)
TW-37

>  <Catalog Number> (66)
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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HDAC

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Free Base

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726169-73-9

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PARP

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Alisertib

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Aurora Kinase

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1028486-01-2

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76

>  <Formula> (72)
C12H16O4S2

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288.38304

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Malotilate

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S1137

>  <Synonyms> (72)
N/A

>  <Target> (72)
Others

>  <Form> (72)
Free Base

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

>  <CAS Number> (72)
59937-28-9

>  <ALogP> (72)
2.363

>  <HBA_Count> (72)
4

>  <HBD_Count> (72)
0

>  <Num_RotatableBonds> (72)
6

$$$$
untitled.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (73)
77

>  <Formula> (73)
C19H18F3N3O6

>  <MolWeight> (73)
441.3579296

>  <Item Name> (73)
Andarine (GTX-007)

>  <Catalog Number> (73)
S1140

>  <Synonyms> (73)
GTX-007

>  <Target> (73)
Androgen Receptor

>  <Form> (73)
Free Base

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

>  <CAS Number> (73)
401900-40-1

>  <ALogP> (73)
2.314

>  <HBA_Count> (73)
3

>  <HBD_Count> (73)
2

>  <Num_RotatableBonds> (73)
8

$$$$
untitled.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (74)
78

>  <Formula> (74)
C31H43N3O8

>  <MolWeight> (74)
585.68842

>  <Item Name> (74)
17-AAG (Tanespimycin)

>  <Catalog Number> (74)
S1141

>  <Synonyms> (74)
N/A

>  <Target> (74)
HSP

>  <Form> (74)
Free Base

>  <URL> (74)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (74)
75747-14-7

>  <ALogP> (74)
2.524

>  <HBA_Count> (74)
7

>  <HBD_Count> (74)
4

>  <Num_RotatableBonds> (74)
7

$$$$

csChFnd80/03021816112D

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M  END
>  <Mol_ID> (75)
79

>  <Formula> (75)
C22H24FN5O4

>  <MolWeight> (75)
441.4554632

>  <Item Name> (75)
Brivanib alaninate (BMS-582664)

>  <Catalog Number> (75)
S1138

>  <Synonyms> (75)
N/A

>  <Target> (75)
VEGFR, FGFR

>  <Form> (75)
Alaninate

>  <URL> (75)
http://www.selleckchem.com/products/Brivanib-alaninate.html

>  <CAS Number> (75)
649735-63-7

>  <ALogP> (75)
3.383

>  <HBA_Count> (75)
6

>  <HBD_Count> (75)
2

>  <Num_RotatableBonds> (75)
8

$$$$
17-DMAG.cdx
csChFnd80/03021816112D

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80

>  <Formula> (76)
C32H49ClN4O8

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>  <Item Name> (76)
17-DMAG HCl (Alvespimycin)

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S1142

>  <Synonyms> (76)
NSC 707545

>  <Target> (76)
HSP

>  <Form> (76)
Hydrochloride

>  <URL> (76)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

>  <CAS Number> (76)
467214-21-7

>  <ALogP> (76)
2.428

>  <HBA_Count> (76)
7

>  <HBD_Count> (76)
4

>  <Num_RotatableBonds> (76)
8

$$$$
AG-490.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (77)
81

>  <Formula> (77)
C17H14N2O3

>  <MolWeight> (77)
294.30466

>  <Item Name> (77)
AG-490 (Tyrphostin B42)

>  <Catalog Number> (77)
S1143

>  <Synonyms> (77)
N/A

>  <Target> (77)
JAK, EGFR

>  <Form> (77)
Free Base

>  <URL> (77)
http://www.selleckchem.com/products/AG-490.html

>  <CAS Number> (77)
133550-30-8

>  <ALogP> (77)
2.444

>  <HBA_Count> (77)
1

>  <HBD_Count> (77)
3

>  <Num_RotatableBonds> (77)
4

$$$$
untitled.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (78)
83

>  <Formula> (78)
C17H24N4O2S2

>  <MolWeight> (78)
380.52806

>  <Item Name> (78)
SNS-032 (BMS-387032)

>  <Catalog Number> (78)
S1145

>  <Synonyms> (78)
BMS-387032

>  <Target> (78)
CDK

>  <Form> (78)
Free Base

>  <URL> (78)
http://www.selleckchem.com/products/SNS-032.html

>  <CAS Number> (78)
345627-80-7

>  <ALogP> (78)
2.07

>  <HBA_Count> (78)
4

>  <HBD_Count> (78)
2

>  <Num_RotatableBonds> (78)
6

$$$$
untitled.cdx
csChFnd80/03021816112D

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Barasertib (AZD1152-HQPA)

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Aurora Kinase

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722544-51-6

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Microtubule Associated

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33069-62-4

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Raf

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Aurora Kinase

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1146618-41-8

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STAT

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Free Base

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csChFnd80/03021816112D

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Captabin

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DNA/RNA Synthesis

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Free Base

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154361-50-9

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Microtubule Associated

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99

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C19H20N4O2

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336.3877

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NPI-2358 (Plinabulin)

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S1176

>  <Synonyms> (92)
N/A

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VDA

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Free Base

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http://www.selleckchem.com/products/NPI-2358.html

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714272-27-2

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1.921

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3

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3

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$$$$

csChFnd80/03021816112D

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>  <Mol_ID> (93)
100

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C16H13NO3

>  <MolWeight> (93)
267.27932

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PD98059

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S1177

>  <Synonyms> (93)
N/A

>  <Target> (93)
MEK

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/PD-98059.html

>  <CAS Number> (93)
167869-21-8

>  <ALogP> (93)
2.373

>  <HBA_Count> (93)
3

>  <HBD_Count> (93)
1

>  <Num_RotatableBonds> (93)
2

$$$$
BAY 73-4506.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (94)
101

>  <Formula> (94)
C21H15ClF4N4O3

>  <MolWeight> (94)
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>  <Item Name> (94)
Regorafenib (BAY 73-4506)

>  <Catalog Number> (94)
S1178

>  <Synonyms> (94)
BAY 73-4506

>  <Target> (94)
c-Kit, Raf, VEGFR

>  <Form> (94)
Free Base

>  <URL> (94)
http://www.selleckchem.com/products/BAY-73-4506.html

>  <CAS Number> (94)
755037-03-7

>  <ALogP> (94)
4.381

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3

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6

$$$$
XAV-939.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (95)
103

>  <Formula> (95)
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>  <MolWeight> (95)
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>  <Item Name> (95)
XAV-939

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S1180

>  <Synonyms> (95)
N/A

>  <Target> (95)
Wnt/beta-catenin

>  <Form> (95)
Free Base

>  <URL> (95)
http://www.selleckchem.com/products/XAV-939.html

>  <CAS Number> (95)
284028-89-3

>  <ALogP> (95)
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2

$$$$
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M  END
>  <Mol_ID> (96)
104

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C21H25N7

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375.4701

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ENMD-2076

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S1181

>  <Synonyms> (96)
N/A

>  <Target> (96)
Flt, Aurora Kinase, VEGFR

>  <Form> (96)
Tartaric Acid

>  <URL> (96)
http://www.selleckchem.com/products/ENMD-2076.html

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934353-76-1

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4.015

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3

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2

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5

$$$$
Ostarine(MK-2866).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (97)
107

>  <Formula> (97)
C19H14F3N3O3

>  <MolWeight> (97)
389.3279696

>  <Item Name> (97)
MK-2866 (GTx-024)

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S1174

>  <Synonyms> (97)
GTx-024, MK-2866

>  <Target> (97)
Androgen Receptor

>  <Form> (97)
Free Base

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

>  <CAS Number> (97)
841205-47-8

>  <ALogP> (97)
3.057

>  <HBA_Count> (97)
2

>  <HBD_Count> (97)
1

>  <Num_RotatableBonds> (97)
6

$$$$
BIBR1532.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (98)
108

>  <Formula> (98)
C21H17NO3

>  <MolWeight> (98)
331.36458

>  <Item Name> (98)
BIBR1532

>  <Catalog Number> (98)
S1186

>  <Synonyms> (98)
N/A

>  <Target> (98)
Telomerase

>  <Form> (98)
Free Base

>  <URL> (98)
http://www.selleckchem.com/products/BIBR1532.html

>  <CAS Number> (98)
321674-73-1

>  <ALogP> (98)
4.067

>  <HBA_Count> (98)
2

>  <HBD_Count> (98)
1

>  <Num_RotatableBonds> (98)
4

$$$$
Anastrozole.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (99)
109

>  <Formula> (99)
C17H19N5

>  <MolWeight> (99)
293.36626

>  <Item Name> (99)
Anastrozole

>  <Catalog Number> (99)
S1188

>  <Synonyms> (99)
Arimidex

>  <Target> (99)
Aromatase

>  <Form> (99)
Free Base

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

>  <CAS Number> (99)
120511-73-1

>  <ALogP> (99)
2.965

>  <HBA_Count> (99)
2

>  <HBD_Count> (99)
0

>  <Num_RotatableBonds> (99)
4

$$$$
Aprepitant.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (100)
110

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>  <Item Name> (100)
Aprepitant (MK-0869)

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MK-0869, MK-869, L-754030, Emend

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Substance P

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Free Base

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

>  <CAS Number> (100)
170729-80-3

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8

$$$$
bicalutamide.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (101)
111

>  <Formula> (101)
C18H14F4N2O4S

>  <MolWeight> (101)
430.3733728

>  <Item Name> (101)
Bicalutamide (Casodex)

>  <Catalog Number> (101)
S1190

>  <Synonyms> (101)
N/A

>  <Target> (101)
Androgen Receptor, P450

>  <Form> (101)
Free Base

>  <URL> (101)
http://www.selleckchem.com/products/Bicalutamide(Casodex).html

>  <CAS Number> (101)
90357-06-5

>  <ALogP> (101)
2.926

>  <HBA_Count> (101)
3

>  <HBD_Count> (101)
1

>  <Num_RotatableBonds> (101)
6

$$$$
Fulvestrant.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (102)
112

>  <Formula> (102)
C32H47F5O3S

>  <MolWeight> (102)
606.770796

>  <Item Name> (102)
Fulvestrant (Faslodex)

>  <Catalog Number> (102)
S1191

>  <Synonyms> (102)
N/A

>  <Target> (102)
Estrogen/progestogen Receptor

>  <Form> (102)
Free Base

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

>  <CAS Number> (102)
129453-61-8

>  <ALogP> (102)
8.437

>  <HBA_Count> (102)
1

>  <HBD_Count> (102)
2

>  <Num_RotatableBonds> (102)
15

$$$$
Raltitrexed.cdx
csChFnd80/03021816112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (103)
113

>  <Formula> (103)
C21H22N4O6S

>  <MolWeight> (103)
458.48758

>  <Item Name> (103)
Raltitrexed (Tomudex)

>  <Catalog Number> (103)
S1192

>  <Synonyms> (103)
N/A

>  <Target> (103)
DNA/RNA Synthesis

>  <Form> (103)
Free Base

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

>  <CAS Number> (103)
112887-68-0

>  <ALogP> (103)
1.528

>  <HBA_Count> (103)
5

>  <HBD_Count> (103)
2

>  <Num_RotatableBonds> (103)
9

$$$$
S119401 CUDC-101.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (104)
114

>  <Formula> (104)
C24H26N4O4

>  <MolWeight> (104)
434.48764

>  <Item Name> (104)
CUDC-101

>  <Catalog Number> (104)
S1194

>  <Synonyms> (104)
N/A

>  <Target> (104)
HDAC, EGFR, HER2

>  <Form> (104)
Free Base

>  <URL> (104)
http://www.selleckchem.com/products/CUDC-101.html

>  <CAS Number> (104)
1012054-59-9

>  <ALogP> (104)
5.376

>  <HBA_Count> (104)
5

>  <HBD_Count> (104)
2

>  <Num_RotatableBonds> (104)
11

$$$$
Exemestane.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (105)
115

>  <Formula> (105)
C20H24O2

>  <MolWeight> (105)
296.40336

>  <Item Name> (105)
Exemestane

>  <Catalog Number> (105)
S1196

>  <Synonyms> (105)
Aromasin

>  <Target> (105)
Aromatase

>  <Form> (105)
Free Base

>  <URL> (105)
http://www.selleckchem.com/products/Exemestane.html

>  <CAS Number> (105)
107868-30-4

>  <ALogP> (105)
3.606

>  <HBA_Count> (105)
2

>  <HBD_Count> (105)
0

>  <Num_RotatableBonds> (105)
0

$$$$
Cladribine.cdx
csChFnd80/03021816112D

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 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (106)
116

>  <Formula> (106)
C10H12ClN5O3

>  <MolWeight> (106)
285.68698

>  <Item Name> (106)
Cladribine

>  <Catalog Number> (106)
S1199

>  <Synonyms> (106)
Leustatin

>  <Target> (106)
DNA/RNA Synthesis

>  <Form> (106)
Free Base

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

>  <CAS Number> (106)
4291-63-8

>  <ALogP> (106)
-0.259

>  <HBA_Count> (106)
4

>  <HBD_Count> (106)
3

>  <Num_RotatableBonds> (106)
2

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/03021816112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (107)
117

>  <Formula> (107)
C8H12N4O4

>  <MolWeight> (107)
228.20528

>  <Item Name> (107)
Decitabine

>  <Catalog Number> (107)
S1200

>  <Synonyms> (107)
Dacogen

>  <Target> (107)
DNA/RNA Synthesis

>  <Form> (107)
Free Base

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

>  <CAS Number> (107)
2353-33-5

>  <ALogP> (107)
-1.093

>  <HBA_Count> (107)
4

>  <HBD_Count> (107)
3

>  <Num_RotatableBonds> (107)
2

$$$$
Dutasteride.cdx
csChFnd80/03021816112D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (108)
118

>  <Formula> (108)
C27H30F6N2O2

>  <MolWeight> (108)
528.5297192

>  <Item Name> (108)
Dutasteride

>  <Catalog Number> (108)
S1202

>  <Synonyms> (108)
Avodart

>  <Target> (108)
5-alpha Reductase

>  <Form> (108)
Free Base

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

>  <CAS Number> (108)
164656-23-9

>  <ALogP> (108)
5.703

>  <HBA_Count> (108)
2

>  <HBD_Count> (108)
2

>  <Num_RotatableBonds> (108)
4

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/03021816112D

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   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8748    5.3052    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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  8  9  1  0  0  0  0
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 13 15  1  0  0  0  0
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 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (109)
119

>  <Formula> (109)
C16H15BrClN5O4S

>  <MolWeight> (109)
488.7434

>  <Item Name> (109)
PIK-75

>  <Catalog Number> (109)
S1205

>  <Synonyms> (109)
N/A

>  <Target> (109)
PI3K, DNA-PK

>  <Form> (109)
Hydrochloride

>  <URL> (109)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

>  <CAS Number> (109)
372196-77-5

>  <ALogP> (109)
3.272

>  <HBA_Count> (109)
4

>  <HBD_Count> (109)
0

>  <Num_RotatableBonds> (109)
5

$$$$
AV-951.cdx
csChFnd80/03021816112D

 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
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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
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    4.1927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6247    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
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  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 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
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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (110)
120

>  <Formula> (110)
C22H19ClN4O5

>  <MolWeight> (110)
454.86306

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

>  <Catalog Number> (110)
S1207

>  <Synonyms> (110)
N/A

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

>  <Form> (110)
Free Base

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

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

>  <ALogP> (110)
4.039

>  <HBA_Count> (110)
7

>  <HBD_Count> (110)
2

>  <Num_RotatableBonds> (110)
6

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/03021816112D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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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
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (111)
121

>  <Formula> (111)
C27H30ClNO11

>  <MolWeight> (111)
579.9802

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

>  <Catalog Number> (111)
S1208

>  <Synonyms> (111)
N/A

>  <Target> (111)
Topoisomerase

>  <Form> (111)
Hydrochloride

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

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

>  <ALogP> (111)
0.338

>  <HBA_Count> (111)
6

>  <HBD_Count> (111)
5

>  <Num_RotatableBonds> (111)
5

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/03021816112D

  9  9  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (112)
122

>  <Formula> (112)
C4H3FN2O2

>  <MolWeight> (112)
130.0772232

>  <Item Name> (112)
Adrucil (Fluorouracil)

>  <Catalog Number> (112)
S1209

>  <Synonyms> (112)
5-FU, Carac, Efudex, Fluoroplex

>  <Target> (112)
DNA/RNA Synthesis

>  <Form> (112)
Free Base

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

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

>  <ALogP> (112)
-1.102

>  <HBA_Count> (112)
2

>  <HBD_Count> (112)
2

>  <Num_RotatableBonds> (112)
0

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/03021816112D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (113)
123

>  <Formula> (113)
C20H22N8O5

>  <MolWeight> (113)
454.43928

>  <Item Name> (113)
Abitrexate (Methotrexate)

>  <Catalog Number> (113)
S1210

>  <Synonyms> (113)
Methotrexate, Rheumatrex, Trexall

>  <Target> (113)
DHFR

>  <Form> (113)
Free Base

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

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

>  <ALogP> (113)
0.114

>  <HBA_Count> (113)
7

>  <HBD_Count> (113)
3

>  <Num_RotatableBonds> (113)
9

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/03021816112D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    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
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    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
  2 10  1  0  0  0  0
 10 11  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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 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 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (114)
124

>  <Formula> (114)
C16H22Cl3N3O2

>  <MolWeight> (114)
394.72378

>  <Item Name> (114)
Bendamustine HCL

>  <Catalog Number> (114)
S1212

>  <Synonyms> (114)
Ribomustin, Treanda, SDX-105

>  <Target> (114)
DNA/RNA Synthesis

>  <Form> (114)
Hydrochloride

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

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

>  <ALogP> (114)
3.988

>  <HBA_Count> (114)
2

>  <HBD_Count> (114)
0

>  <Num_RotatableBonds> (114)
9

$$$$
Arranon (Nelarabine).cdx
csChFnd80/03021816112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  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 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (115)
125

>  <Formula> (115)
C11H15N5O5

>  <MolWeight> (115)
297.2673

>  <Item Name> (115)
Nelarabine (Arranon)

>  <Catalog Number> (115)
S1213

>  <Synonyms> (115)
Arranon

>  <Target> (115)
DNA/RNA Synthesis

>  <Form> (115)
Free Base

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

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

>  <ALogP> (115)
-1.376

>  <HBA_Count> (115)
5

>  <HBD_Count> (115)
4

>  <Num_RotatableBonds> (115)
3

$$$$
Bleomycin sulfate.cdx
csChFnd80/03021816112D

102106  0  0  0  0  0  0  0  0999 V2000
   25.3298    2.9586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    4.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7347    2.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250    2.9586    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7543    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7543    6.3146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9710    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    6.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (116)
126

>  <Formula> (116)
C55H85N17O25S4

>  <MolWeight> (116)
1512.6223

>  <Item Name> (116)
Bleomycin sulfate

>  <Catalog Number> (116)
S1214

>  <Synonyms> (116)
Blenoxane

>  <Target> (116)
DNA/RNA Synthesis

>  <Form> (116)
Sulfate

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

>  <CAS Number> (116)
9041-93-4

>  <ALogP> (116)
-10.534

>  <HBA_Count> (116)
18

>  <HBD_Count> (116)
20

>  <Num_RotatableBonds> (116)
36

$$$$
Clofarabine.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (117)
127

>  <Formula> (117)
C10H11ClFN5O3

>  <MolWeight> (117)
303.6774432

>  <Item Name> (117)
Clofarabine

>  <Catalog Number> (117)
S1218

>  <Synonyms> (117)
Clolar, Evoltra

>  <Target> (117)
DNA/RNA Synthesis

>  <Form> (117)
Free Base

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

>  <CAS Number> (117)
123318-82-1

>  <ALogP> (117)
-0.085

>  <HBA_Count> (117)
4

>  <HBD_Count> (117)
3

>  <Num_RotatableBonds> (117)
2

$$$$
OSI-930.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (118)
128

>  <Formula> (118)
C22H16F3N3O2S

>  <MolWeight> (118)
443.4415496

>  <Item Name> (118)
OSI-930

>  <Catalog Number> (118)
S1220

>  <Synonyms> (118)
N/A

>  <Target> (118)
c-Kit, VEGFR

>  <Form> (118)
Free Base

>  <URL> (118)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (118)
728033-96-3

>  <ALogP> (118)
6.266

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3

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2

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7

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/03021816112D

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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (119)
130

>  <Formula> (119)
C27H30ClNO11

>  <MolWeight> (119)
579.9802

>  <Item Name> (119)
Epirubicin Hydrochloride

>  <Catalog Number> (119)
S1223

>  <Synonyms> (119)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (119)
Topoisomerase

>  <Form> (119)
Hydrochloride

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

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

>  <ALogP> (119)
0.338

>  <HBA_Count> (119)
6

>  <HBD_Count> (119)
5

>  <Num_RotatableBonds> (119)
5

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/03021816112D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   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
  4  6  2  0  0  0  0
  3  7  2  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 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (120)
131

>  <Formula> (120)
C8H14N2O4Pt

>  <MolWeight> (120)
397.28576

>  <Item Name> (120)
Oxaliplatin (Eloxatin)

>  <Catalog Number> (120)
S1224

>  <Synonyms> (120)
Eloxatin

>  <Target> (120)
DNA/RNA Synthesis

>  <Form> (120)
Free Base

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

>  <CAS Number> (120)
61825-94-3

>  <ALogP> (120)
-3.423

>  <HBA_Count> (120)
0

>  <HBD_Count> (120)
2

>  <Num_RotatableBonds> (120)
1

$$$$
Etoposide.cdx
csChFnd80/03021816112D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2912    9.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    9.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951   11.8830    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  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4103    3.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   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
    1.2082    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2708    0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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 16  2  1  0  0  0  0
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  6 19  1  6  0  0  0
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 23 25  1  0  0  0  0
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 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
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 36 40  1  1  0  0  0
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 42 43  1  0  0  0  0
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 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (121)
132

>  <Formula> (121)
C29H32O13

>  <MolWeight> (121)
588.55658

>  <Item Name> (121)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (121)
S1225

>  <Synonyms> (121)
Vepesid

>  <Target> (121)
Topoisomerase

>  <Form> (121)
Free Base

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

>  <CAS Number> (121)
33419-42-0

>  <ALogP> (121)
0.935

>  <HBA_Count> (121)
10

>  <HBD_Count> (121)
3

>  <Num_RotatableBonds> (121)
5

$$$$
KU-0063794.cdx
csChFnd80/03021816112D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 16 11  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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M  END
>  <Mol_ID> (122)
133

>  <Formula> (122)
C25H31N5O4

>  <MolWeight> (122)
465.54474

>  <Item Name> (122)
Ku-0063794

>  <Catalog Number> (122)
S1226

>  <Synonyms> (122)
N/A

>  <Target> (122)
mTOR

>  <Form> (122)
Free Base

>  <URL> (122)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (122)
938440-64-3

>  <ALogP> (122)
3.274

>  <HBA_Count> (122)
6

>  <HBD_Count> (122)
1

>  <Num_RotatableBonds> (122)
5

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/03021816112D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   15.3218    3.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3017    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6640    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6741    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (123)
134

>  <Formula> (123)
C28H28ClNO4S

>  <MolWeight> (123)
510.04422

>  <Item Name> (123)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (123)
S1227

>  <Synonyms> (123)
Raloxifene Hydrochloride, keoxifene

>  <Target> (123)
Estrogen/progestogen Receptor

>  <Form> (123)
Hydrochloride

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

>  <CAS Number> (123)
82640-04-8

>  <ALogP> (123)
6.843

>  <HBA_Count> (123)
2

>  <HBD_Count> (123)
2

>  <Num_RotatableBonds> (123)
7

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/03021816112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    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
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    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
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (124)
135

>  <Formula> (124)
C10H13FN5O7P

>  <MolWeight> (124)
365.2116842

>  <Item Name> (124)
Fludarabine Phosphate (Fludara)

>  <Catalog Number> (124)
S1229

>  <Synonyms> (124)
N/A

>  <Target> (124)
DNA/RNA Synthesis

>  <Form> (124)
Phosphate

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

>  <CAS Number> (124)
75607-67-9

>  <ALogP> (124)
-1.384

>  <HBA_Count> (124)
5

>  <HBD_Count> (124)
3

>  <Num_RotatableBonds> (124)
4

$$$$
Topotecan.cdx
csChFnd80/03021816112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    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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 10  5  2  0  0  0  0
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 13  9  1  0  0  0  0
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 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (125)
136

>  <Formula> (125)
C23H24ClN3O5

>  <MolWeight> (125)
457.90676

>  <Item Name> (125)
Topotecan HCl

>  <Catalog Number> (125)
S1231

>  <Synonyms> (125)
Hycamtin, NSC 609699

>  <Target> (125)
Topoisomerase

>  <Form> (125)
Hydrochloride

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

>  <CAS Number> (125)
119413-54-6

>  <ALogP> (125)
1.959

>  <HBA_Count> (125)
4

>  <HBD_Count> (125)
1

>  <Num_RotatableBonds> (125)
3

$$$$
2-Methoxyestradiol.cdx
csChFnd80/03021816112D

 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
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  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
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (126)
137

>  <Formula> (126)
C19H26O3

>  <MolWeight> (126)
302.40794

>  <Item Name> (126)
2-Methoxyestradiol

>  <Catalog Number> (126)
S1233

>  <Synonyms> (126)
2-ME2

>  <Target> (126)
HIF

>  <Form> (126)
Free Base

>  <URL> (126)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (126)
362-07-2

>  <ALogP> (126)
3.821

>  <HBA_Count> (126)
1

>  <HBD_Count> (126)
2

>  <Num_RotatableBonds> (126)
1

$$$$
Letrozole.cdx
csChFnd80/03021816112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6322    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    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
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  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
  8 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  8  1  0  0  0  0
 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (127)
138

>  <Formula> (127)
C17H11N5

>  <MolWeight> (127)
285.30274

>  <Item Name> (127)
Letrozole

>  <Catalog Number> (127)
S1235

>  <Synonyms> (127)
Femara, Piroxicam

>  <Target> (127)
Aromatase

>  <Form> (127)
Free Base

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

>  <CAS Number> (127)
112809-51-5

>  <ALogP> (127)
2.749

>  <HBA_Count> (127)
2

>  <HBD_Count> (127)
0

>  <Num_RotatableBonds> (127)
3

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/03021816112D

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139

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C6H6N6O2

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194.15084

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Temozolomide

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S1237

>  <Synonyms> (128)
Methazolastone, Temodar, Temodal

>  <Target> (128)
DNA/RNA Synthesis

>  <Form> (128)
Free Base

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

>  <CAS Number> (128)
85622-93-1

>  <ALogP> (128)
0.052

>  <HBA_Count> (128)
5

>  <HBD_Count> (128)
1

>  <Num_RotatableBonds> (128)
1

$$$$
MP-470.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (129)
141

>  <Formula> (129)
C23H21N5O3S

>  <MolWeight> (129)
447.50954

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

>  <Catalog Number> (129)
S1244

>  <Synonyms> (129)
N/A

>  <Target> (129)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (129)
Free Base

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

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

>  <ALogP> (129)
4.867

>  <HBA_Count> (129)
5

>  <HBD_Count> (129)
1

>  <Num_RotatableBonds> (129)
5

$$$$
leflunomide.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (130)
142

>  <Formula> (130)
C12H9F3N2O2

>  <MolWeight> (130)
270.2072696

>  <Item Name> (130)
Leflunomide

>  <Catalog Number> (130)
S1247

>  <Synonyms> (130)
Arava

>  <Target> (130)
Dehydrogenase

>  <Form> (130)
Free Base

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

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

>  <ALogP> (130)
2.156

>  <HBA_Count> (130)
3

>  <HBD_Count> (130)
1

>  <Num_RotatableBonds> (130)
3

$$$$
JNJ-7706621.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (131)
143

>  <Formula> (131)
C15H12F2N6O3S

>  <MolWeight> (131)
394.3559864

>  <Item Name> (131)
JNJ-7706621

>  <Catalog Number> (131)
S1249

>  <Synonyms> (131)
N/A

>  <Target> (131)
CDK, Aurora Kinase

>  <Form> (131)
Free Base

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

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

>  <ALogP> (131)
2.226

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5

>  <HBD_Count> (131)
3

>  <Num_RotatableBonds> (131)
4

$$$$
MDV3100.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (132)
144

>  <Formula> (132)
C21H16F4N4O2S

>  <MolWeight> (132)
464.4359528

>  <Item Name> (132)
MDV3100 (Enzalutamide)

>  <Catalog Number> (132)
S1250

>  <Synonyms> (132)
N/A

>  <Target> (132)
Androgen Receptor, P450

>  <Form> (132)
Free Base

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

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

>  <ALogP> (132)
4.954

>  <HBA_Count> (132)
2

>  <HBD_Count> (132)
1

>  <Num_RotatableBonds> (132)
4

$$$$
Ramelteon.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (133)
148

>  <Formula> (133)
C16H21NO2

>  <MolWeight> (133)
259.34344

>  <Item Name> (133)
Ramelteon (TAK-375)

>  <Catalog Number> (133)
S1259

>  <Synonyms> (133)
Rozerem, TAK-375

>  <Target> (133)
MT Receptor

>  <Form> (133)
Free Base

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

>  <CAS Number> (133)
196597-26-9

>  <ALogP> (133)
2.826

>  <HBA_Count> (133)
2

>  <HBD_Count> (133)
1

>  <Num_RotatableBonds> (133)
4

$$$$
Celecoxib.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (134)
151

>  <Formula> (134)
C17H14F3N3O2S

>  <MolWeight> (134)
381.3721696

>  <Item Name> (134)
Celecoxib

>  <Catalog Number> (134)
S1261

>  <Synonyms> (134)
Celebrex, Celebra

>  <Target> (134)
COX

>  <Form> (134)
Free Base

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

>  <CAS Number> (134)
169590-42-5

>  <ALogP> (134)
4.428

>  <HBA_Count> (134)
3

>  <HBD_Count> (134)
1

>  <Num_RotatableBonds> (134)
4

$$$$
BMS-708163.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (135)
152

>  <Formula> (135)
C20H17ClF4N4O4S

>  <MolWeight> (135)
520.8849928

>  <Item Name> (135)
BMS-708163 (Avagacestat)

>  <Catalog Number> (135)
S1262

>  <Synonyms> (135)
N/A

>  <Target> (135)
Gamma-secretase

>  <Form> (135)
Free Base

>  <URL> (135)
http://www.selleckchem.com/products/BMS-708163.html

>  <CAS Number> (135)
1146699-66-2

>  <ALogP> (135)
3.364

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6

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1

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10

$$$$
PD173074.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (136)
153

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FGFR, VEGFR

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Free Base

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S1266

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N/A

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mTOR

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Free Base

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http://www.selleckchem.com/products/WYE-354.html

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1062169-56-5

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1.886

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8

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1

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6

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Vemurafenib (PLX4032, RG7204)

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Raf

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$$$$
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csChFnd80/03021816112D

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DNA alkylator

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Free Base

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645-05-6

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Amisulpride.cdx
csChFnd80/03021816112D

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Amisulpride

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Solian

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Dopamine Receptor

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Free Base

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M  END
>  <Mol_ID> (141)
164

>  <Formula> (141)
C11H16FN3O3

>  <MolWeight> (141)
257.2614432

>  <Item Name> (141)
Carmofur

>  <Catalog Number> (141)
S1289

>  <Synonyms> (141)
HCFU

>  <Target> (141)
Antimetabolites

>  <Form> (141)
Free Base

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

>  <CAS Number> (141)
61422-45-5

>  <ALogP> (141)
1.125

>  <HBA_Count> (141)
3

>  <HBD_Count> (141)
2

>  <Num_RotatableBonds> (141)
5

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (142)
172

>  <Formula> (142)
C10H8Cl3N3O

>  <MolWeight> (142)
292.54902

>  <Item Name> (142)
Anagrelide hydrochloride

>  <Catalog Number> (142)
S3172

>  <Synonyms> (142)
N/A

>  <Target> (142)
PDE

>  <Form> (142)
Hydrochloride

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

>  <CAS Number> (142)
58579-51-4

>  <ALogP> (142)
2.347

>  <HBA_Count> (142)
2

>  <HBD_Count> (142)
1

>  <Num_RotatableBonds> (142)
0

$$$$
Hydroxyurea.cdx
csChFnd80/03021816112D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (143)
181

>  <Formula> (143)
CH4N2O2

>  <MolWeight> (143)
76.05466

>  <Item Name> (143)
Hydroxyurea (Cytodrox)

>  <Catalog Number> (143)
S1896

>  <Synonyms> (143)
Hydrea, Biosupressin

>  <Target> (143)
DNA/RNA Synthesis

>  <Form> (143)
Free Base

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

>  <CAS Number> (143)
127-07-1

>  <ALogP> (143)
-1.03

>  <HBA_Count> (143)
1

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2

>  <Num_RotatableBonds> (143)
0

$$$$
Flutamide .cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (144)
187

>  <Formula> (144)
C11H11F3N2O3

>  <MolWeight> (144)
276.2118496

>  <Item Name> (144)
Flutamide (Eulexin)

>  <Catalog Number> (144)
S1908

>  <Synonyms> (144)
Flutamin, Drogenil

>  <Target> (144)
P450

>  <Form> (144)
Free Base

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

>  <CAS Number> (144)
13311-84-7

>  <ALogP> (144)
2.916

>  <HBA_Count> (144)
1

>  <HBD_Count> (144)
1

>  <Num_RotatableBonds> (144)
4

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (145)
188

>  <Formula> (145)
C24H25FNNaO4

>  <MolWeight> (145)
433.4477732

>  <Item Name> (145)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (145)
S1909

>  <Synonyms> (145)
Vastin

>  <Target> (145)
HMG-CoA Reductase

>  <Form> (145)
Sodium

>  <URL> (145)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (145)
93957-55-2

>  <ALogP> (145)
2.77

>  <HBA_Count> (145)
0

>  <HBD_Count> (145)
2

>  <Num_RotatableBonds> (145)
8

$$$$
Epothilone A.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (146)
199

>  <Formula> (146)
C26H39NO6S

>  <MolWeight> (146)
493.65596

>  <Item Name> (146)
Epothilone A

>  <Catalog Number> (146)
S1297

>  <Synonyms> (146)
N/A

>  <Target> (146)
Microtubule Associated

>  <Form> (146)
Free Base

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

>  <CAS Number> (146)
152044-53-6

>  <ALogP> (146)
3.574

>  <HBA_Count> (146)
5

>  <HBD_Count> (146)
2

>  <Num_RotatableBonds> (146)
2

$$$$
Floxuridine.cdx
csChFnd80/03021816112D

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    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (147)
200

>  <Formula> (147)
C9H11FN2O5

>  <MolWeight> (147)
246.1924432

>  <Item Name> (147)
Floxuridine

>  <Catalog Number> (147)
S1299

>  <Synonyms> (147)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP

>  <Target> (147)
DNA/RNA Synthesis

>  <Form> (147)
Free Base

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

>  <CAS Number> (147)
50-91-9

>  <ALogP> (147)
-1.775

>  <HBA_Count> (147)
3

>  <HBD_Count> (147)
3

>  <Num_RotatableBonds> (147)
2

$$$$
Ftorafur.cdx
csChFnd80/03021816112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (148)
201

>  <Formula> (148)
C8H9FN2O3

>  <MolWeight> (148)
200.1670632

>  <Item Name> (148)
Tegafur (FT-207, NSC 148958)

>  <Catalog Number> (148)
S1300

>  <Synonyms> (148)
N/A

>  <Target> (148)
DNA/RNA Synthesis

>  <Form> (148)
Free Base

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

>  <CAS Number> (148)
17902-23-7

>  <ALogP> (148)
-0.625

>  <HBA_Count> (148)
3

>  <HBD_Count> (148)
1

>  <Num_RotatableBonds> (148)
1

$$$$
Ifosfamide.cdx
csChFnd80/03021816112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    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
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M  END
>  <Mol_ID> (149)
203

>  <Formula> (149)
C7H15Cl2N2O2P

>  <MolWeight> (149)
261.085961

>  <Item Name> (149)
Ifosfamide

>  <Catalog Number> (149)
S1302

>  <Synonyms> (149)
Mitoxana, Ifex

>  <Target> (149)
DNA/RNA Synthesis

>  <Form> (149)
Free Base

>  <URL> (149)
http://www.selleckchem.com/products/Ifosfamide.html

>  <CAS Number> (149)
3778-73-2

>  <ALogP> (149)
0.144

>  <HBA_Count> (149)
2

>  <HBD_Count> (149)
1

>  <Num_RotatableBonds> (149)
5

$$$$
Megestrol Acetate.cdx
csChFnd80/03021816112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (150)
204

>  <Formula> (150)
C24H32O4

>  <MolWeight> (150)
384.50848

>  <Item Name> (150)
Megestrol Acetate

>  <Catalog Number> (150)
S1304

>  <Synonyms> (150)
Megace, Megace ES

>  <Target> (150)
Androgen Receptor

>  <Form> (150)
Free Base

>  <URL> (150)
http://www.selleckchem.com/products/Megestrol-Acetate.html

>  <CAS Number> (150)
595-33-5

>  <ALogP> (150)
3.505

>  <HBA_Count> (150)
4

>  <HBD_Count> (150)
0

>  <Num_RotatableBonds> (150)
3

$$$$
Mercaptopurine.cdx
csChFnd80/03021816112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (151)
205

>  <Formula> (151)
C5H4N4S

>  <MolWeight> (151)
152.17706

>  <Item Name> (151)
Mercaptopurine (6-MP)

>  <Catalog Number> (151)
S1305

>  <Synonyms> (151)
Purinethol, 6-mercaptopurine, 6-MP

>  <Target> (151)
DNA/RNA Synthesis

>  <Form> (151)
Free Base

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

>  <CAS Number> (151)
50-44-2

>  <ALogP> (151)
0.367

>  <HBA_Count> (151)
2

>  <HBD_Count> (151)
2

>  <Num_RotatableBonds> (151)
0

$$$$
Streptozocin.cdx
csChFnd80/03021816112D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (152)
206

>  <Formula> (152)
C8H15N3O7

>  <MolWeight> (152)
265.2206

>  <Item Name> (152)
Streptozotocin (STZ)

>  <Catalog Number> (152)
S1312

>  <Synonyms> (152)
Streptozocin, Zanosar, STZ

>  <Target> (152)
DNA alkylator

>  <Form> (152)
Free Base

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

>  <CAS Number> (152)
18883-66-4

>  <ALogP> (152)
-2.285

>  <HBA_Count> (152)
3

>  <HBD_Count> (152)
4

>  <Num_RotatableBonds> (152)
3

$$$$
ki16425.cdx
csChFnd80/03021816112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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LPA Receptor

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Free Base

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355025-24-0

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csChFnd80/03021816112D

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Telomerase

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553-21-9

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4.022

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2

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0

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0

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Dexamethasone.cdx
csChFnd80/03021816112D

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210

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C22H29FO5

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S1322

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Decadron

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IL Receptor

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Free Base

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

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1.708

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2

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2

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Genistein.cdx
csChFnd80/03021816112D

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Topoisomerase
EGFR

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PLK

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M  END
>  <Mol_ID> (161)
230

>  <Formula> (161)
C27H41NO6S

>  <MolWeight> (161)
507.68254

>  <Item Name> (161)
Epothilone B (EPO906, Patupilone)

>  <Catalog Number> (161)
S1364

>  <Synonyms> (161)
N/A

>  <Target> (161)
Microtubule Associated

>  <Form> (161)
Free Base

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

>  <CAS Number> (161)
152044-54-7

>  <ALogP> (161)
3.779

>  <HBA_Count> (161)
5

>  <HBD_Count> (161)
2

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2

$$$$
Amonafide.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (162)
232

>  <Formula> (162)
C16H17N3O2

>  <MolWeight> (162)
283.32508

>  <Item Name> (162)
Amonafide

>  <Catalog Number> (162)
S1367

>  <Synonyms> (162)
AS1413, Xanafide, Quinamed

>  <Target> (162)
Topoisomerase

>  <Form> (162)
Free Base

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

>  <CAS Number> (162)
69408-81-7

>  <ALogP> (162)
1.162

>  <HBA_Count> (162)
2

>  <HBD_Count> (162)
1

>  <Num_RotatableBonds> (162)
3

$$$$
Isotretinoin.cdx
csChFnd80/03021816112D

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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

$$$$
Pelitinib.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (164)
244

>  <Formula> (164)
C24H23ClFN5O2

>  <MolWeight> (164)
467.9231232

>  <Item Name> (164)
Pelitinib (EKB-569)

>  <Catalog Number> (164)
S1392

>  <Synonyms> (164)
WAY-EKB 569

>  <Target> (164)
EGFR

>  <Form> (164)
Free Base

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

>  <CAS Number> (164)
257933-82-7

>  <ALogP> (164)
4.455

>  <HBA_Count> (164)
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2

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8

$$$$
S1130.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (165)
251

>  <Formula> (165)
C20H19BrN4O3

>  <MolWeight> (165)
443.29386

>  <Item Name> (165)
YM155 (Sepantronium Bromide)

>  <Catalog Number> (165)
S1130

>  <Synonyms> (165)
N/A

>  <Target> (165)
Survivin

>  <Form> (165)
Bromide

>  <URL> (165)
http://www.selleckchem.com/products/YM155.html

>  <CAS Number> (165)
781661-94-7

>  <ALogP> (165)
-0.733

>  <HBA_Count> (165)
5

>  <HBD_Count> (165)
0

>  <Num_RotatableBonds> (165)
5

$$$$
Droxinostat.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (166)
260

>  <Formula> (166)
C11H14ClNO3

>  <MolWeight> (166)
243.68676

>  <Item Name> (166)
Droxinostat

>  <Catalog Number> (166)
S1422

>  <Synonyms> (166)
N/A

>  <Target> (166)
HDAC

>  <Form> (166)
Free Base

>  <URL> (166)
http://www.selleckchem.com/products/Droxinostat.html

>  <CAS Number> (166)
99873-43-5

>  <ALogP> (166)
2.4

>  <HBA_Count> (166)
2

>  <HBD_Count> (166)
1

>  <Num_RotatableBonds> (166)
5

$$$$
Zileuton.cdx
csChFnd80/03021816112D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (167)
271

>  <Formula> (167)
C11H12N2O2S

>  <MolWeight> (167)
236.29018

>  <Item Name> (167)
Zileuton

>  <Catalog Number> (167)
S1443

>  <Synonyms> (167)
ZYFLO

>  <Target> (167)
Lipoxygenase

>  <Form> (167)
Free Base

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

>  <CAS Number> (167)
111406-87-2

>  <ALogP> (167)
2.184

>  <HBA_Count> (167)
1

>  <HBD_Count> (167)
1

>  <Num_RotatableBonds> (167)
2

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (168)
274

>  <Formula> (168)
C31H31ClFN7O2

>  <MolWeight> (168)
588.0749432

>  <Item Name> (168)
Aurora A Inhibitor I

>  <Catalog Number> (168)
S1451

>  <Synonyms> (168)
N/A

>  <Target> (168)
Aurora Kinase

>  <Form> (168)
Free Base

>  <URL> (168)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

>  <CAS Number> (168)
1158838-45-9

>  <ALogP> (168)
5.621

>  <HBA_Count> (168)
4

>  <HBD_Count> (168)
3

>  <Num_RotatableBonds> (168)
9

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (169)
275

>  <Formula> (169)
C30H33ClN4O2

>  <MolWeight> (169)
517.06162

>  <Item Name> (169)
Ispinesib (SB-715992)

>  <Catalog Number> (169)
S1452

>  <Synonyms> (169)
N/A

>  <Target> (169)
Kinesin

>  <Form> (169)
Free Base

>  <URL> (169)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (169)
336113-53-2

>  <ALogP> (169)
5.259

>  <HBA_Count> (169)
3

>  <HBD_Count> (169)
1

>  <Num_RotatableBonds> (169)
9

$$$$
Tipifarnib.cdx
csChFnd80/03021816112D

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Farnesyltransferase, Ras

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192185-72-1

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ETA Receptor

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Free Base

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http://www.selleckchem.com/products/Zibotentan(ZD4054).html

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186497-07-4

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ROCK

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M  END
>  <Mol_ID> (174)
282

>  <Formula> (174)
C19H16N2O5

>  <MolWeight> (174)
352.34074

>  <Item Name> (174)
Roxadustat (FG-4592)

>  <Catalog Number> (174)
S1007

>  <Synonyms> (174)
N/A

>  <Target> (174)
HIF

>  <Form> (174)
Free Base

>  <URL> (174)
http://www.selleckchem.com/products/fg-4592.html

>  <CAS Number> (174)
808118-40-3

>  <ALogP> (174)
2.306

>  <HBA_Count> (174)
4

>  <HBD_Count> (174)
2

>  <Num_RotatableBonds> (174)
5

$$$$
Doxercalciferol.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (175)
284

>  <Formula> (175)
C28H44O2

>  <MolWeight> (175)
412.64776

>  <Item Name> (175)
Doxercalciferol (Hectorol)

>  <Catalog Number> (175)
S1467

>  <Synonyms> (175)
Hectorol

>  <Target> (175)
Vitamin

>  <Form> (175)
Free Base

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

>  <CAS Number> (175)
54573-75-0

>  <ALogP> (175)
6.337

>  <HBA_Count> (175)
0

>  <HBD_Count> (175)
2

>  <Num_RotatableBonds> (175)
5

$$$$
TSU-68 (SU6668).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (176)
288

>  <Formula> (176)
C18H18N2O3

>  <MolWeight> (176)
310.34712

>  <Item Name> (176)
TSU-68 (SU6668, Orantinib)

>  <Catalog Number> (176)
S1470

>  <Synonyms> (176)
SU6668

>  <Target> (176)
VEGFR, PDGFR , FGFR

>  <Form> (176)
Free Base

>  <URL> (176)
http://www.selleckchem.com/products/TSU-68(SU6668).html

>  <CAS Number> (176)
252916-29-3

>  <ALogP> (176)
2.868

>  <HBA_Count> (176)
2

>  <HBD_Count> (176)
2

>  <Num_RotatableBonds> (176)
4

$$$$
GSK429286A.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (177)
290

>  <Formula> (177)
C21H16F4N4O2

>  <MolWeight> (177)
432.3709528

>  <Item Name> (177)
GSK429286A

>  <Catalog Number> (177)
S1474

>  <Synonyms> (177)
N/A

>  <Target> (177)
ROCK

>  <Form> (177)
Free Base

>  <URL> (177)
http://www.selleckchem.com/products/GSK429286A.html

>  <CAS Number> (177)
864082-47-3

>  <ALogP> (177)
3.033

>  <HBA_Count> (177)
3

>  <HBD_Count> (177)
3

>  <Num_RotatableBonds> (177)
4

$$$$
AS-703026.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (178)
291

>  <Formula> (178)
C15H15FIN3O3

>  <MolWeight> (178)
431.2007732

>  <Item Name> (178)
Pimasertib (AS-703026)

>  <Catalog Number> (178)
S1475

>  <Synonyms> (178)
N/A

>  <Target> (178)
MEK

>  <Form> (178)
Free Base

>  <URL> (178)
http://www.selleckchem.com/products/AS703026.html

>  <CAS Number> (178)
1236699-92-5

>  <ALogP> (178)
1.171

>  <HBA_Count> (178)
2

>  <HBD_Count> (178)
4

>  <Num_RotatableBonds> (178)
6

$$$$
SB525334.cdx
csChFnd80/03021816112D

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TGF-beta/Smad

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356559-20-1

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RS-33295-198

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P-gp

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167465-36-3

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6

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csChFnd80/03021816112D

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852475-26-4

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N/A

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EGFR, Flt, VEGFR, HER2

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http://www.selleckchem.com/products/AEE788.html

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497839-62-0

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361.48174

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PHA-793887

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S1487

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N/A

>  <Target> (184)
CDK

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Free Base

>  <URL> (184)
http://www.selleckchem.com/products/PHA-793887.html

>  <CAS Number> (184)
718630-59-2

>  <ALogP> (184)
1.895

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3

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csChFnd80/03021816112D

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S1489

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N/A

>  <Target> (185)
PI3K, VEGFR

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Free Base

>  <URL> (185)
http://www.selleckchem.com/products/PIK-93.html

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593960-11-3

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1.076

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6

$$$$
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Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

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M  END
>  <Mol_ID> (187)
304

>  <Formula> (187)
C26H37FN6O6S2

>  <MolWeight> (187)
612.7369832

>  <Item Name> (187)
LY2228820

>  <Catalog Number> (187)
S1494

>  <Synonyms> (187)
N/A

>  <Target> (187)
p38 MAPK

>  <Form> (187)
Mesylate

>  <URL> (187)
http://www.selleckchem.com/products/LY2228820.html

>  <CAS Number> (187)
862507-23-1

>  <ALogP> (187)
5.117

>  <HBA_Count> (187)
3

>  <HBD_Count> (187)
2

>  <Num_RotatableBonds> (187)
5

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/03021816112D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 12  5  1  0  0  0  0
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M  END
>  <Mol_ID> (188)
305

>  <Formula> (188)
C23H31NO7

>  <MolWeight> (188)
433.49474

>  <Item Name> (188)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (188)
S1501

>  <Synonyms> (188)
CellCept, RS 61443, TM-MMF

>  <Target> (188)
Dehydrogenase

>  <Form> (188)
Free Base

>  <URL> (188)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (188)
128794-94-5

>  <ALogP> (188)
3.209

>  <HBA_Count> (188)
6

>  <HBD_Count> (188)
1

>  <Num_RotatableBonds> (188)
10

$$$$
SB 939.cdx
csChFnd80/03021816112D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (189)
310

>  <Formula> (189)
C20H30N4O2

>  <MolWeight> (189)
358.4778

>  <Item Name> (189)
SB939 (Pracinostat)

>  <Catalog Number> (189)
S1515

>  <Synonyms> (189)
N/A

>  <Target> (189)
HDAC

>  <Form> (189)
Free Base

>  <URL> (189)
http://www.selleckchem.com/products/SB939.html

>  <CAS Number> (189)
929016-96-6

>  <ALogP> (189)
3.71

>  <HBA_Count> (189)
2

>  <HBD_Count> (189)
1

>  <Num_RotatableBonds> (189)
10

$$$$
XL-765.cdx
csChFnd80/03021816112D

 43 47  0  0  0  0  0  0  0  0999 V2000
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1349796-36-6

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Wee1

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Free Base

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http://www.selleckchem.com/products/MK-1775.html

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955365-80-7

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4.158

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$$$$
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PARP

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Aurora Kinase

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422513-13-1

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N/A

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Chk

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Free Base

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860352-01-8

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2.009

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2

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4

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4

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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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7

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VDA

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csChFnd80/03021816112D

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http://www.selleckchem.com/products/PHT-427.html

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1191951-57-1

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S1557

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N/A

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VEGFR, PDGFR

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Free Base

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http://www.selleckchem.com/products/KRN-633.html

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286370-15-8

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4.107

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6

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2

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S1558

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N/A

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Akt, S6 kinase

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Free Base

>  <URL> (204)
http://www.selleckchem.com/products/AT7867.html

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857531-00-1

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3.85

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1

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2

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c-Met

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Free Base

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1025720-94-8

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>  <Mol_ID> (207)
340

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C16H13BrF3IN2O4

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PD318088

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S1568

>  <Synonyms> (207)
N/A

>  <Target> (207)
MEK

>  <Form> (207)
Free Base

>  <URL> (207)
http://www.selleckchem.com/products/PD318088.html

>  <CAS Number> (207)
391210-00-7

>  <ALogP> (207)
3.327

>  <HBA_Count> (207)
2

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4

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$$$$
KU-60019.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (208)
342

>  <Formula> (208)
C30H33N3O5S

>  <MolWeight> (208)
547.66512

>  <Item Name> (208)
KU-60019

>  <Catalog Number> (208)
S1570

>  <Synonyms> (208)
N/A

>  <Target> (208)
ATM

>  <Form> (208)
Free Base

>  <URL> (208)
http://www.selleckchem.com/products/KU-60019.html

>  <CAS Number> (208)
925701-49-1

>  <ALogP> (208)
3.818

>  <HBA_Count> (208)
5

>  <HBD_Count> (208)
1

>  <Num_RotatableBonds> (208)
5

$$$$
Fasudil HCl.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (209)
344

>  <Formula> (209)
C14H18ClN3O2S

>  <MolWeight> (209)
327.82962

>  <Item Name> (209)
Fasudil HCl (HA-1077)

>  <Catalog Number> (209)
S1573

>  <Synonyms> (209)
AT-877

>  <Target> (209)
ROCK

>  <Form> (209)
Hydrochloride

>  <URL> (209)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

>  <CAS Number> (209)
105628-07-7

>  <ALogP> (209)
0.57

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3

>  <HBD_Count> (209)
1

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2

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/03021816112D

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>  <Mol_ID> (210)
345

>  <Formula> (210)
C31H37N5O3

>  <MolWeight> (210)
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>  <Item Name> (210)
BIRB 796 (Doramapimod)

>  <Catalog Number> (210)
S1574

>  <Synonyms> (210)
N/A

>  <Target> (210)
p38 MAPK

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (210)
285983-48-4

>  <ALogP> (210)
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4

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2

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8

$$$$
RO4929097.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (211)
346

>  <Formula> (211)
C22H20F5N3O3

>  <MolWeight> (211)
469.404516

>  <Item Name> (211)
RO4929097

>  <Catalog Number> (211)
S1575

>  <Synonyms> (211)
RO-4929097

>  <Target> (211)
Y-Secretase

>  <Form> (211)
Free Base

>  <URL> (211)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (211)
847925-91-1

>  <ALogP> (211)
3.184

>  <HBA_Count> (211)
3

>  <HBD_Count> (211)
3

>  <Num_RotatableBonds> (211)
6

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/03021816112D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (212)
347

>  <Formula> (212)
C26H21N3O2S

>  <MolWeight> (212)
439.52884

>  <Item Name> (212)
Tie2 kinase inhibitor

>  <Catalog Number> (212)
S1577

>  <Synonyms> (212)
N/A

>  <Target> (212)
Tie-2

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (212)
948557-43-5

>  <ALogP> (212)
4.57

>  <HBA_Count> (212)
4

>  <HBD_Count> (212)
1

>  <Num_RotatableBonds> (212)
5

$$$$

csChFnd80/03021816112D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (213)
353

>  <Formula> (213)
C27H30Cl2F2N6O

>  <MolWeight> (213)
563.4695064

>  <Item Name> (213)
NVP-BSK805 2HCl

>  <Catalog Number> (213)
S2686

>  <Synonyms> (213)
N/A

>  <Target> (213)
JAK

>  <Form> (213)
HCl

>  <URL> (213)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (213)
1092499-93-8 (free base)

>  <ALogP> (213)
3.92

>  <HBA_Count> (213)
4

>  <HBD_Count> (213)
1

>  <Num_RotatableBonds> (213)
5

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/03021816112D

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  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 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 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (214)
361

>  <Formula> (214)
C29H35NO2

>  <MolWeight> (214)
429.5937

>  <Item Name> (214)
Mifepristone (Mifeprex)

>  <Catalog Number> (214)
S2606

>  <Synonyms> (214)
RU-486, Mifegyne

>  <Target> (214)
Estrogen/progestogen Receptor

>  <Form> (214)
Free Base

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

>  <CAS Number> (214)
84371-65-3

>  <ALogP> (214)
5.655

>  <HBA_Count> (214)
1

>  <HBD_Count> (214)
0

>  <Num_RotatableBonds> (214)
3

$$$$
FERNISONE (prednisone).cdx
csChFnd80/03021816112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (215)
367

>  <Formula> (215)
C21H26O5

>  <MolWeight> (215)
358.42814

>  <Item Name> (215)
Prednisone (Adasone)

>  <Catalog Number> (215)
S1622

>  <Synonyms> (215)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (215)
Glucocorticoid Receptor

>  <Form> (215)
Free Base

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

>  <CAS Number> (215)
53-03-2

>  <ALogP> (215)
1.217

>  <HBA_Count> (215)
3

>  <HBD_Count> (215)
1

>  <Num_RotatableBonds> (215)
2

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/03021816112D

 33 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
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (216)
372

>  <Formula> (216)
C24H31FO6

>  <MolWeight> (216)
434.4977432

>  <Item Name> (216)
Triamcinolone Acetonide

>  <Catalog Number> (216)
S1628

>  <Synonyms> (216)
Azmacort

>  <Target> (216)
Glucocorticoid Receptor

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

>  <CAS Number> (216)
76-25-5

>  <ALogP> (216)
1.157

>  <HBA_Count> (216)
4

>  <HBD_Count> (216)
2

>  <Num_RotatableBonds> (216)
2

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/03021816112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (217)
374

>  <Formula> (217)
C5H4N4NaO+

>  <MolWeight> (217)
159.10123

>  <Item Name> (217)
Allopurinol Sodium (Aloprim)

>  <Catalog Number> (217)
S1631

>  <Synonyms> (217)
Lopurin, Zyloprim, Aloprim

>  <Target> (217)
Others

>  <Form> (217)
Sodium Salt

>  <URL> (217)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

>  <CAS Number> (217)
17795-21-0

>  <ALogP> (217)
-0.681

>  <HBA_Count> (217)
3

>  <HBD_Count> (217)
2

>  <Num_RotatableBonds> (217)
0

$$$$
AT101.cdx
csChFnd80/03021816112D

 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
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    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
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  6  7  2  0  0  0  0
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 17 35  1  0  0  0  0
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 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (218)
385

>  <Formula> (218)
C32H34O10

>  <MolWeight> (218)
578.60636

>  <Item Name> (218)
AT101

>  <Catalog Number> (218)
S2812

>  <Synonyms> (218)
N/A

>  <Target> (218)
Bcl-2

>  <Form> (218)
acetic acid salt

>  <URL> (218)
http://www.selleckchem.com/products/at101.html

>  <CAS Number> (218)
866541-93-7

>  <ALogP> (218)
6.388

>  <HBA_Count> (218)
3

>  <HBD_Count> (218)
6

>  <Num_RotatableBonds> (218)
5

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/03021816112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (219)
389

>  <Formula> (219)
C20H28O2

>  <MolWeight> (219)
300.43512

>  <Item Name> (219)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (219)
S1653

>  <Synonyms> (219)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (219)
Retinoid Receptor

>  <Form> (219)
Free Base

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

>  <CAS Number> (219)
302-79-4

>  <ALogP> (219)
5.551

>  <HBA_Count> (219)
1

>  <HBD_Count> (219)
0

>  <Num_RotatableBonds> (219)
5

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/03021816112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  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
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    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 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
 14 24  1  1  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
M  END
>  <Mol_ID> (220)
391

>  <Formula> (220)
C24H21F2NO3

>  <MolWeight> (220)
409.4252464

>  <Item Name> (220)
Ezetimibe (Zetia)

>  <Catalog Number> (220)
S1655

>  <Synonyms> (220)
Zetia, Ezetrol

>  <Target> (220)
Others

>  <Form> (220)
Free Base

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

>  <CAS Number> (220)
163222-33-1

>  <ALogP> (220)
4.633

>  <HBA_Count> (220)
1

>  <HBD_Count> (220)
2

>  <Num_RotatableBonds> (220)
6

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/03021816112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  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
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (221)
394

>  <Formula> (221)
C18H22O2

>  <MolWeight> (221)
270.36608

>  <Item Name> (221)
Estrone

>  <Catalog Number> (221)
S1665

>  <Synonyms> (221)
Oestrone

>  <Target> (221)
Estrogen/progestogen Receptor

>  <Form> (221)
Free Base

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

>  <CAS Number> (221)
53-16-7

>  <ALogP> (221)
3.938

>  <HBA_Count> (221)
1

>  <HBD_Count> (221)
1

>  <Num_RotatableBonds> (221)
0

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/03021816112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (222)
402

>  <Formula> (222)
C10H20N2S4

>  <MolWeight> (222)
296.5392

>  <Item Name> (222)
Disulfiram (Antabuse)

>  <Catalog Number> (222)
S1680

>  <Synonyms> (222)
Antabuse, Antabus

>  <Target> (222)
Dehydrogenase

>  <Form> (222)
Free Base

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

>  <CAS Number> (222)
97-77-8

>  <ALogP> (222)
5.6

>  <HBA_Count> (222)
0

>  <HBD_Count> (222)
0

>  <Num_RotatableBonds> (222)
9

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/03021816112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (223)
405

>  <Formula> (223)
C22H28O5

>  <MolWeight> (223)
372.45472

>  <Item Name> (223)
Betapar (Meprednisone)

>  <Catalog Number> (223)
S1689

>  <Synonyms> (223)
Betanisona

>  <Target> (223)
Glucocorticoid Receptor

>  <Form> (223)
Free Base

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

>  <CAS Number> (223)
1247-42-3

>  <ALogP> (223)
1.536

>  <HBA_Count> (223)
3

>  <HBD_Count> (223)
1

>  <Num_RotatableBonds> (223)
2

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/03021816112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (224)
408

>  <Formula> (224)
C6H14O6S2

>  <MolWeight> (224)
246.30176

>  <Item Name> (224)
Busulfan (Myleran, Busulfex)

>  <Catalog Number> (224)
S1692

>  <Synonyms> (224)
Myleran, Busulfex

>  <Target> (224)
NULL

>  <Form> (224)
Free Base

>  <URL> (224)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

>  <CAS Number> (224)
55-98-1

>  <ALogP> (224)
-0.289

>  <HBA_Count> (224)
2

>  <HBD_Count> (224)
0

>  <Num_RotatableBonds> (224)
7

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/03021816112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (225)
410

>  <Formula> (225)
C21H30O5

>  <MolWeight> (225)
362.4599

>  <Item Name> (225)
Hydrocortisone (Cortisol)

>  <Catalog Number> (225)
S1696

>  <Synonyms> (225)
Cortisol

>  <Target> (225)
Glucocorticoid Receptor

>  <Form> (225)
Free Base

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

>  <CAS Number> (225)
50-23-7

>  <ALogP> (225)
1.283

>  <HBA_Count> (225)
2

>  <HBD_Count> (225)
2

>  <Num_RotatableBonds> (225)
2

$$$$
estradiol.cdx
csChFnd80/03021816112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (226)
417

>  <Formula> (226)
C18H24O2

>  <MolWeight> (226)
272.38196

>  <Item Name> (226)
Estradiol

>  <Catalog Number> (226)
S1709

>  <Synonyms> (226)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (226)
Estrogen/progestogen Receptor

>  <Form> (226)
Free Base

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

>  <CAS Number> (226)
50-28-2

>  <ALogP> (226)
3.838

>  <HBA_Count> (226)
0

>  <HBD_Count> (226)
2

>  <Num_RotatableBonds> (226)
0

$$$$
DCC-2036.cdx
csChFnd80/03021816112D

 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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 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
 21 23  1  0  0  0  0
 23 24  1  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 23  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
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (227)
419

>  <Formula> (227)
C30H28FN7O3

>  <MolWeight> (227)
553.5868232

>  <Item Name> (227)
DCC-2036 (Rebastinib)

>  <Catalog Number> (227)
S2634

>  <Synonyms> (227)
N/A

>  <Target> (227)
Bcr-Abl

>  <Form> (227)
Free Base

>  <URL> (227)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (227)
1020172-07-9

>  <ALogP> (227)
5.14

>  <HBA_Count> (227)
6

>  <HBD_Count> (227)
3

>  <Num_RotatableBonds> (227)
7

$$$$
IMURAN (azathioprine).cdx
csChFnd80/03021816112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (228)
425

>  <Formula> (228)
C9H7N7O2S

>  <MolWeight> (228)
277.26258

>  <Item Name> (228)
Azathioprine (Azasan, Imuran)

>  <Catalog Number> (228)
S1721

>  <Synonyms> (228)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084

>  <Target> (228)
Rho

>  <Form> (228)
Free Base

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

>  <CAS Number> (228)
446-86-6

>  <ALogP> (228)
1.071

>  <HBA_Count> (228)
4

>  <HBD_Count> (228)
1

>  <Num_RotatableBonds> (228)
3

$$$$
Mesna.cdx
csChFnd80/03021816112D

  8  6  0  0  0  0  0  0  0  0999 V2000
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    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (229)
432

>  <Formula> (229)
C2H5NaO3S2

>  <MolWeight> (229)
164.17907

>  <Item Name> (229)
Mesna (Uromitexan, Mesnex)

>  <Catalog Number> (229)
S1735

>  <Synonyms> (229)
Uromitexan, Mesnex

>  <Target> (229)
Others

>  <Form> (229)
Sodium Salt

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

>  <CAS Number> (229)
19767-45-4

>  <ALogP> (229)
-2.227

>  <HBA_Count> (229)
0

>  <HBD_Count> (229)
0

>  <Num_RotatableBonds> (229)
2

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/03021816112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (230)
448

>  <Formula> (230)
C10H11F3N2O5

>  <MolWeight> (230)
296.1999496

>  <Item Name> (230)
Trifluridine (Viroptic)

>  <Catalog Number> (230)
S1778

>  <Synonyms> (230)
Viroptic, Trifluorothymidine

>  <Target> (230)
NULL

>  <Form> (230)
Free Base

>  <URL> (230)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

>  <CAS Number> (230)
70-00-8

>  <ALogP> (230)
-0.782

>  <HBA_Count> (230)
3

>  <HBD_Count> (230)
3

>  <Num_RotatableBonds> (230)
3

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/03021816112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
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 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (231)
449

>  <Formula> (231)
C8H12N4O5

>  <MolWeight> (231)
244.20468

>  <Item Name> (231)
Azacitidine (Vidaza)

>  <Catalog Number> (231)
S1782

>  <Synonyms> (231)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (231)
DNA/RNA Synthesis

>  <Form> (231)
Free Base

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

>  <CAS Number> (231)
320-67-2

>  <ALogP> (231)
-2.505

>  <HBA_Count> (231)
4

>  <HBD_Count> (231)
4

>  <Num_RotatableBonds> (231)
2

$$$$
VUMON (teniposide).cdx
csChFnd80/03021816112D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (232)
451

>  <Formula> (232)
C32H32O13S

>  <MolWeight> (232)
656.65368

>  <Item Name> (232)
Teniposide (Vumon)

>  <Catalog Number> (232)
S1787

>  <Synonyms> (232)
Vumon, VM-26, Vehem, NSC 122819

>  <Target> (232)
Topoisomerase

>  <Form> (232)
Free Base

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

>  <CAS Number> (232)
29767-20-2

>  <ALogP> (232)
2.516

>  <HBA_Count> (232)
10

>  <HBD_Count> (232)
3

>  <Num_RotatableBonds> (232)
6

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/03021816112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (233)
453

>  <Formula> (233)
C25H38O5

>  <MolWeight> (233)
418.56622

>  <Item Name> (233)
Simvastatin (Zocor)

>  <Catalog Number> (233)
S1792

>  <Synonyms> (233)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (233)
HMG-CoA Reductase

>  <Form> (233)
Free Base

>  <URL> (233)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

>  <CAS Number> (233)
79902-63-9

>  <ALogP> (233)
4.634

>  <HBA_Count> (233)
4

>  <HBD_Count> (233)
1

>  <Num_RotatableBonds> (233)
7

$$$$
CEENU (lomustine).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (234)
464

>  <Formula> (234)
C9H16ClN3O2

>  <MolWeight> (234)
233.69524

>  <Item Name> (234)
Lomustine (CeeNU)

>  <Catalog Number> (234)
S1840

>  <Synonyms> (234)
CCNU

>  <Target> (234)
DNA/RNA Synthesis

>  <Form> (234)
Free Base

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

>  <CAS Number> (234)
13010-47-4

>  <ALogP> (234)
2.394

>  <HBA_Count> (234)
2

>  <HBD_Count> (234)
1

>  <Num_RotatableBonds> (234)
4

$$$$
cimetidine.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (235)
466

>  <Formula> (235)
C10H16N6S

>  <MolWeight> (235)
252.33924

>  <Item Name> (235)
Cimetidine (Tagamet)

>  <Catalog Number> (235)
S1845

>  <Synonyms> (235)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (235)
NULL

>  <Form> (235)
Free Base

>  <URL> (235)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

>  <CAS Number> (235)
51481-61-9

>  <ALogP> (235)
0.007

>  <HBA_Count> (235)
2

>  <HBD_Count> (235)
3

>  <Num_RotatableBonds> (235)
7

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (236)
478

>  <Formula> (236)
C32H37NO8

>  <MolWeight> (236)
563.63808

>  <Item Name> (236)
Tamoxifen Citrate (Nolvadex)

>  <Catalog Number> (236)
S1972

>  <Synonyms> (236)
Istubal

>  <Target> (236)
Estrogen/progestogen Receptor

>  <Form> (236)
Citrate

>  <URL> (236)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

>  <CAS Number> (236)
54965-24-1

>  <ALogP> (236)
1.966

>  <HBA_Count> (236)
4

>  <HBD_Count> (236)
0

>  <Num_RotatableBonds> (236)
13

$$$$
untitled.cdx
csChFnd80/03021816112D

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   12.0454    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0454    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6001    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    6.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
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 11 22  1  0  0  0  0
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M  END
>  <Mol_ID> (237)
482

>  <Formula> (237)
C29H41F2N5O

>  <MolWeight> (237)
513.6655464

>  <Item Name> (237)
Maraviroc

>  <Catalog Number> (237)
S2003

>  <Synonyms> (237)
UK-427857, Celsentri

>  <Target> (237)
CCR5

>  <Form> (237)
Free Base

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

>  <CAS Number> (237)
376348-65-1

>  <ALogP> (237)
3.921

>  <HBA_Count> (237)
3

>  <HBD_Count> (237)
1

>  <Num_RotatableBonds> (237)
8

$$$$
Silibinin.cdx
csChFnd80/03021816112D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
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 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 21 16  2  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (238)
488

>  <Formula> (238)
C25H22O10

>  <MolWeight> (238)
482.43618

>  <Item Name> (238)
Silibinin (Silybin)

>  <Catalog Number> (238)
S2357

>  <Synonyms> (238)
Silybin

>  <Target> (238)
Others

>  <Form> (238)
Free Base

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

>  <CAS Number> (238)
22888-70-6

>  <ALogP> (238)
2.592

>  <HBA_Count> (238)
5

>  <HBD_Count> (238)
5

>  <Num_RotatableBonds> (238)
4

$$$$
Ursolic acid.cdx
csChFnd80/03021816112D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (239)
496

>  <Formula> (239)
C30H48O3

>  <MolWeight> (239)
456.70032

>  <Item Name> (239)
Ursolic acid (Malol)

>  <Catalog Number> (239)
S2370

>  <Synonyms> (239)
Malol, Prunol, Urson

>  <Target> (239)
Others

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

>  <CAS Number> (239)
77-52-1

>  <ALogP> (239)
6.327

>  <HBA_Count> (239)
1

>  <HBD_Count> (239)
1

>  <Num_RotatableBonds> (239)
1

$$$$
Aloin.cdx
csChFnd80/03021816112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  5  6  1  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
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 16  9  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 12  1  0  0  0  0
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  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
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  5 25  1  6  0  0  0
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 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (240)
501

>  <Formula> (240)
C21H22O9

>  <MolWeight> (240)
418.39398

>  <Item Name> (240)
Aloin (Barbaloin)

>  <Catalog Number> (240)
S2375

>  <Synonyms> (240)
Barbaloin

>  <Target> (240)
Tyrosinase

>  <Form> (240)
Free Base

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

>  <CAS Number> (240)
1415-73-2

>  <ALogP> (240)
-0.404

>  <HBA_Count> (240)
2

>  <HBD_Count> (240)
7

>  <Num_RotatableBonds> (240)
3

$$$$
Dioscin.cdx
csChFnd80/03021816112D

 69 77  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (241)
504

>  <Formula> (241)
C45H72O16

>  <MolWeight> (241)
869.04358

>  <Item Name> (241)
Dioscin (Collettiside III)

>  <Catalog Number> (241)
S2379

>  <Synonyms> (241)
Collettiside III, CCRIS 4123

>  <Target> (241)
Others

>  <Form> (241)
Free Base

>  <URL> (241)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

>  <CAS Number> (241)
19057-60-4

>  <ALogP> (241)
1.169

>  <HBA_Count> (241)
8

>  <HBD_Count> (241)
8

>  <Num_RotatableBonds> (241)
7

$$$$
Indirubin.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (242)
510

>  <Formula> (242)
C16H10N2O2

>  <MolWeight> (242)
262.2628

>  <Item Name> (242)
Indirubin

>  <Catalog Number> (242)
S2386

>  <Synonyms> (242)
N/A

>  <Target> (242)
GSK-3

>  <Form> (242)
Free Base

>  <URL> (242)
http://www.selleckchem.com/products/Indirubin.html

>  <CAS Number> (242)
479-41-4

>  <ALogP> (242)
1.876

>  <HBA_Count> (242)
2

>  <HBD_Count> (242)
2

>  <Num_RotatableBonds> (242)
0

$$$$
E7080.cdx
csChFnd80/03021816112D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (243)
528

>  <Formula> (243)
C21H19ClN4O4

>  <MolWeight> (243)
426.85296

>  <Item Name> (243)
E7080 (Lenvatinib)

>  <Catalog Number> (243)
S1164

>  <Synonyms> (243)
N/A

>  <Target> (243)
VEGFR

>  <Form> (243)
Free Base

>  <URL> (243)
http://www.selleckchem.com/products/E7080.html

>  <CAS Number> (243)
417716-92-8

>  <ALogP> (243)
2.832

>  <HBA_Count> (243)
5

>  <HBD_Count> (243)
3

>  <Num_RotatableBonds> (243)
6

$$$$
Dexamethasone acetate.cdx
csChFnd80/03021816112D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (244)
531

>  <Formula> (244)
C24H31FO6

>  <MolWeight> (244)
434.4977432

>  <Item Name> (244)
Dexamethasone acetate

>  <Catalog Number> (244)
S3124

>  <Synonyms> (244)
N/A

>  <Target> (244)
IL Receptor,Autophagy

>  <Form> (244)
Free Base

>  <URL> (244)
http://www.selleckchem.com/products/dexamethasone-acetate.html

>  <CAS Number> (244)
1177-87-3

>  <ALogP> (244)
2.087

>  <HBA_Count> (244)
4

>  <HBD_Count> (244)
1

>  <Num_RotatableBonds> (244)
4

$$$$
LDE225.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (245)
540

>  <Formula> (245)
C26H26F3N3O3

>  <MolWeight> (245)
485.4981496

>  <Item Name> (245)
LDE225 (NVP-LDE225, Erismodegib)

>  <Catalog Number> (245)
S2151

>  <Synonyms> (245)
N/A

>  <Target> (245)
Smoothened

>  <Form> (245)
Free Base

>  <URL> (245)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

>  <CAS Number> (245)
956697-53-3

>  <ALogP> (245)
6.732

>  <HBA_Count> (245)
4

>  <HBD_Count> (245)
1

>  <Num_RotatableBonds> (245)
6

$$$$
KW2449.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (246)
543

>  <Formula> (246)
C20H20N4O

>  <MolWeight> (246)
332.399

>  <Item Name> (246)
KW 2449

>  <Catalog Number> (246)
S2158

>  <Synonyms> (246)
N/A

>  <Target> (246)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (246)
Free Base

>  <URL> (246)
http://www.selleckchem.com/products/KW-2449.html

>  <CAS Number> (246)
1000669-72-6

>  <ALogP> (246)
2.723

>  <HBA_Count> (246)
2

>  <HBD_Count> (246)
2

>  <Num_RotatableBonds> (246)
3

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (247)
547

>  <Formula> (247)
C7H17Cl2N2O3P

>  <MolWeight> (247)
279.101241

>  <Item Name> (247)
Cyclophosphamide monohydrate

>  <Catalog Number> (247)
S2057

>  <Synonyms> (247)
N/A

>  <Target> (247)
DNA alkylator

>  <Form> (247)
Monohydrate

>  <URL> (247)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

>  <CAS Number> (247)
6055-19-2

>  <ALogP> (247)
-0.063

>  <HBA_Count> (247)
2

>  <HBD_Count> (247)
1

>  <Num_RotatableBonds> (247)
5

$$$$
AG14361.cdx
csChFnd80/03021816112D

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JAK

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PLK

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Free Base

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c-Met, VEGFR

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Free Base

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1174046-72-0

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C26H20F3N7O

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NVP-BHG712

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S2202

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N/A

>  <Target> (257)
VEGFR, Src, Raf, Bcr-Abl

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Free Base

>  <URL> (257)
http://www.selleckchem.com/products/NVP-BHG712.html

>  <CAS Number> (257)
940310-85-0

>  <ALogP> (257)
4.871

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5

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562

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OSI-420 (Desmethyl Erlotinib)

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CP-473420

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EGFR

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Hydrochloride

>  <URL> (258)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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183320-51-6

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564

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C19H26O3

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>  <Synonyms> (259)
Lentaron(R), 17-dione, CGP-32349, NSC 282175

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Aromatase

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Free Base

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566-48-3

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M  END
>  <Mol_ID> (260)
566

>  <Formula> (260)
C23H26F2N2O4

>  <MolWeight> (260)
432.4603464

>  <Item Name> (260)
DAPT (GSI-IX)

>  <Catalog Number> (260)
S2215

>  <Synonyms> (260)
GSI-IX

>  <Target> (260)
Gamma-secretase, Beta Amyloid

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

>  <CAS Number> (260)
208255-80-5

>  <ALogP> (260)
3.385

>  <HBA_Count> (260)
4

>  <HBD_Count> (260)
2

>  <Num_RotatableBonds> (260)
9

$$$$
Mubritinib.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (261)
567

>  <Formula> (261)
C25H23F3N4O2

>  <MolWeight> (261)
468.4709296

>  <Item Name> (261)
Mubritinib (TAK 165)

>  <Catalog Number> (261)
S2216

>  <Synonyms> (261)
TAK 165, TAK165

>  <Target> (261)
HER2

>  <Form> (261)
Free Base

>  <URL> (261)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (261)
366017-09-6

>  <ALogP> (261)
5.844

>  <HBA_Count> (261)
5

>  <HBD_Count> (261)
0

>  <Num_RotatableBonds> (261)
11

$$$$
irinotecan.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (262)
568

>  <Formula> (262)
C33H45ClN4O9

>  <MolWeight> (262)
677.1848

>  <Item Name> (262)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (262)
S2217

>  <Synonyms> (262)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (262)
Topoisomerase

>  <Form> (262)
HCl & trihydrate

>  <URL> (262)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (262)
136572-09-3

>  <ALogP> (262)
3.446

>  <HBA_Count> (262)
6

>  <HBD_Count> (262)
0

>  <Num_RotatableBonds> (262)
5

$$$$
PP442.cdx
csChFnd80/03021816112D

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Torkinib (PP242)

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TORKinib

>  <Target> (263)
mTOR

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Free Base

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http://www.selleckchem.com/products/PP242.html

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1092351-67-1

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2.908

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3

>  <HBD_Count> (263)
3

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2

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570

>  <Formula> (264)
C23H22N6O2

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>  <Item Name> (264)
Momelotinib (CYT387)

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S2219

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CYT 11387

>  <Target> (264)
JAK

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/Cyt387.html

>  <CAS Number> (264)
1056634-68-4

>  <ALogP> (264)
2.857

>  <HBA_Count> (264)
4

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2

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6

$$$$
SB 590885.cdx
csChFnd80/03021816112D

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GSK2118436

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Raf

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Free Base

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http://www.selleckchem.com/products/SB590885.html

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405554-55-4

>  <ALogP> (265)
4.503

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4

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1

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7

$$$$
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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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   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
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 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (267)
578

>  <Formula> (267)
C20H30O5

>  <MolWeight> (267)
350.4492

>  <Item Name> (267)
Andrographolide

>  <Catalog Number> (267)
S2261

>  <Synonyms> (267)
N/A

>  <Target> (267)
NF-¦ÊB

>  <Form> (267)
Free Base

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

>  <CAS Number> (267)
5508-58-7

>  <ALogP> (267)
2.056

>  <HBA_Count> (267)
2

>  <HBD_Count> (267)
3

>  <Num_RotatableBonds> (267)
3

$$$$
Cyclosporin A.cdx
csChFnd80/03021816112D

 85 85  0  0  0  0  0  0  0  0999 V2000
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    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  6  0  0  0
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
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 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
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 57 73  1  0  0  0  0
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 67 75  1  0  0  0  0
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 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
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 82 22  1  0  0  0  0
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 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (268)
597

>  <Formula> (268)
C62H111N11O12

>  <MolWeight> (268)
1202.61124

>  <Item Name> (268)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (268)
S2286

>  <Synonyms> (268)
Cyclosporine A

>  <Target> (268)
phosphatase

>  <Form> (268)
Free Base

>  <URL> (268)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (268)
59865-13-3

>  <ALogP> (268)
4.333

>  <HBA_Count> (268)
11

>  <HBD_Count> (268)
5

>  <Num_RotatableBonds> (268)
15

$$$$
Emodin.cdx
csChFnd80/03021816112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (269)
600

>  <Formula> (269)
C15H10O5

>  <MolWeight> (269)
270.2369

>  <Item Name> (269)
Emodin

>  <Catalog Number> (269)
S2295

>  <Synonyms> (269)
N/A

>  <Target> (269)
Dehydrogenase

>  <Form> (269)
Free Base

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

>  <CAS Number> (269)
518-82-1

>  <ALogP> (269)
2.568

>  <HBA_Count> (269)
2

>  <HBD_Count> (269)
3

>  <Num_RotatableBonds> (269)
0

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/03021816112D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (270)
602

>  <Formula> (270)
C20H16N2O5

>  <MolWeight> (270)
364.35144

>  <Item Name> (270)
10-Hydroxycamptothecin

>  <Catalog Number> (270)
S2423

>  <Synonyms> (270)
N/A

>  <Target> (270)
Topoisomerase

>  <Form> (270)
Free Base

>  <URL> (270)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (270)
19685-09-7

>  <ALogP> (270)
1.504

>  <HBA_Count> (270)
4

>  <HBD_Count> (270)
1

>  <Num_RotatableBonds> (270)
1

$$$$
Formononetin.cdx
csChFnd80/03021816112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    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
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  1  2  2  0  0  0  0
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 10  2  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (271)
604

>  <Formula> (271)
C16H12O4

>  <MolWeight> (271)
268.26408

>  <Item Name> (271)
Formononetin (Formononetol)

>  <Catalog Number> (271)
S2299

>  <Synonyms> (271)
Biochanin B, Formononetol

>  <Target> (271)
Others

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

>  <CAS Number> (271)
485-72-3

>  <ALogP> (271)
2.608

>  <HBA_Count> (271)
3

>  <HBD_Count> (271)
1

>  <Num_RotatableBonds> (271)
2

$$$$
Hesperidin.cdx
csChFnd80/03021816112D

 43 47  0  0  0  0  0  0  0  0999 V2000
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 10  8  1  1  0  0  0
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M  END
>  <Mol_ID> (272)
611

>  <Formula> (272)
C28H34O15

>  <MolWeight> (272)
610.56056

>  <Item Name> (272)
Hesperidin

>  <Catalog Number> (272)
S2309

>  <Synonyms> (272)
N/A

>  <Target> (272)
NULL

>  <Form> (272)
Free Base

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

>  <CAS Number> (272)
520-26-3

>  <ALogP> (272)
-0.431

>  <HBA_Count> (272)
7

>  <HBD_Count> (272)
8

>  <Num_RotatableBonds> (272)
7

$$$$
Honokiol.cdx
csChFnd80/03021816112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (273)
612

>  <Formula> (273)
C18H18O2

>  <MolWeight> (273)
266.33432

>  <Item Name> (273)
Honokiol

>  <Catalog Number> (273)
S2310

>  <Synonyms> (273)
N/A

>  <Target> (273)
Akt, MEK

>  <Form> (273)
Free Base

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

>  <CAS Number> (273)
35354-74-6

>  <ALogP> (273)
4.88

>  <HBA_Count> (273)
0

>  <HBD_Count> (273)
2

>  <Num_RotatableBonds> (273)
5

$$$$
Kaempferol.cdx
csChFnd80/03021816112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (274)
616

>  <Formula> (274)
C15H10O6

>  <MolWeight> (274)
286.2363

>  <Item Name> (274)
Kaempferol

>  <Catalog Number> (274)
S2314

>  <Synonyms> (274)
N/A

>  <Target> (274)
Others

>  <Form> (274)
Free Base

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

>  <CAS Number> (274)
520-18-3

>  <ALogP> (274)
1.872

>  <HBA_Count> (274)
2

>  <HBD_Count> (274)
4

>  <Num_RotatableBonds> (274)
1

$$$$
Luteolin.cdx
csChFnd80/03021816112D

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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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   10.8993    6.2903    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
  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  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 20  1  0  0  0  0
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M  END
>  <Mol_ID> (275)
619

>  <Formula> (275)
C15H10O6

>  <MolWeight> (275)
286.2363

>  <Item Name> (275)
Luteolin

>  <Catalog Number> (275)
S2320

>  <Synonyms> (275)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (275)
PDE

>  <Form> (275)
Free Base

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

>  <CAS Number> (275)
491-70-3

>  <ALogP> (275)
2.168

>  <HBA_Count> (275)
2

>  <HBD_Count> (275)
4

>  <Num_RotatableBonds> (275)
1

$$$$
matrine.cdx
csChFnd80/03021816112D

 22 25  0  0  0  0  0  0  0  0999 V2000
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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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  3  4  1  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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 13  6  1  0  0  0  0
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 14 15  1  0  0  0  0
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 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> (276)
621

>  <Formula> (276)
C15H24N2O

>  <MolWeight> (276)
248.36386

>  <Item Name> (276)
Matrine ((+)-Matrine)

>  <Catalog Number> (276)
S2322

>  <Synonyms> (276)
(+)-Matrine

>  <Target> (276)
Opioid Receptor

>  <Form> (276)
Free Base

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

>  <CAS Number> (276)
519-02-8

>  <ALogP> (276)
1.417

>  <HBA_Count> (276)
1

>  <HBD_Count> (276)
0

>  <Num_RotatableBonds> (276)
0

$$$$
Nobiletin.cdx
csChFnd80/03021816112D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  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  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
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M  END
>  <Mol_ID> (277)
629

>  <Formula> (277)
C21H22O8

>  <MolWeight> (277)
402.39458

>  <Item Name> (277)
Nobiletin (Hexamethoxyflavone)

>  <Catalog Number> (277)
S2333

>  <Synonyms> (277)
N/A

>  <Target> (277)
MMP

>  <Form> (277)
Free Base

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

>  <CAS Number> (277)
478-01-3

>  <ALogP> (277)
3.038

>  <HBA_Count> (277)
8

>  <HBD_Count> (277)
0

>  <Num_RotatableBonds> (277)
7

$$$$
Oleanolic Acid.cdx
csChFnd80/03021816112D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (278)
630

>  <Formula> (278)
C30H48O3

>  <MolWeight> (278)
456.70032

>  <Item Name> (278)
Oleanolic Acid (Caryophyllin)

>  <Catalog Number> (278)
S2334

>  <Synonyms> (278)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B

>  <Target> (278)
Antifection

>  <Form> (278)
Free Base

>  <URL> (278)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

>  <CAS Number> (278)
508-02-1

>  <ALogP> (278)
6.282

>  <HBA_Count> (278)
1

>  <HBD_Count> (278)
1

>  <Num_RotatableBonds> (278)
1

$$$$
OROTIC ACID.cdx
csChFnd80/03021816112D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (279)
631

>  <Formula> (279)
C5H4N2O4

>  <MolWeight> (279)
156.09626

>  <Item Name> (279)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (279)
S2336

>  <Synonyms> (279)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan

>  <Target> (279)
Others

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (279)
65-86-1

>  <ALogP> (279)
-1.152

>  <HBA_Count> (279)
3

>  <HBD_Count> (279)
2

>  <Num_RotatableBonds> (279)
1

$$$$
Osthole.cdx
csChFnd80/03021816112D

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    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (280)
632

>  <Formula> (280)
C15H16O3

>  <MolWeight> (280)
244.28574

>  <Item Name> (280)
Osthole (Osthol)

>  <Catalog Number> (280)
S2337

>  <Synonyms> (280)
Osthol, Ostole, Ostol

>  <Target> (280)
Others

>  <Form> (280)
Free Base

>  <URL> (280)
http://www.selleckchem.com/products/Osthole(Osthol).html

>  <CAS Number> (280)
484-12-8

>  <ALogP> (280)
3.74

>  <HBA_Count> (280)
3

>  <HBD_Count> (280)
0

>  <Num_RotatableBonds> (280)
3

$$$$
Parthenolide.cdx
csChFnd80/03021816112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  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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  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (281)
635

>  <Formula> (281)
C15H20O3

>  <MolWeight> (281)
248.3175

>  <Item Name> (281)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (281)
S2341

>  <Synonyms> (281)
N/A

>  <Target> (281)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (281)
Free Base

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

>  <CAS Number> (281)
20554-84-1

>  <ALogP> (281)
2.923

>  <HBA_Count> (281)
3

>  <HBD_Count> (281)
0

>  <Num_RotatableBonds> (281)
0

$$$$
Phloretin.cdx
csChFnd80/03021816112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (282)
636

>  <Formula> (282)
C15H14O5

>  <MolWeight> (282)
274.26866

>  <Item Name> (282)
Phloretin 

>  <Catalog Number> (282)
S2342

>  <Synonyms> (282)
Dihydronaringenin, Phloretol

>  <Target> (282)
SGLT

>  <Form> (282)
Free Base

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

>  <CAS Number> (282)
60-82-2

>  <ALogP> (282)
2.757

>  <HBA_Count> (282)
1

>  <HBD_Count> (282)
4

>  <Num_RotatableBonds> (282)
4

$$$$
Isoliquiritigenin.cdx
csChFnd80/03021816112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (283)
646

>  <Formula> (283)
C15H12O4

>  <MolWeight> (283)
256.25338

>  <Item Name> (283)
Isoliquiritigenin

>  <Catalog Number> (283)
S2404

>  <Synonyms> (283)
N/A

>  <Target> (283)
Others

>  <Form> (283)
Free Base

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

>  <CAS Number> (283)
961-29-5

>  <ALogP> (283)
2.975

>  <HBA_Count> (283)
1

>  <HBD_Count> (283)
3

>  <Num_RotatableBonds> (283)
3

$$$$
Chrysophanic acid.cdx
csChFnd80/03021816112D

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    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
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  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
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 14  9  1  0  0  0  0
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 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (284)
647

>  <Formula> (284)
C15H10O4

>  <MolWeight> (284)
254.2375

>  <Item Name> (284)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (284)
S2406

>  <Synonyms> (284)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (284)
EGFR, mTOR

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (284)
481-74-3

>  <ALogP> (284)
2.81

>  <HBA_Count> (284)
2

>  <HBD_Count> (284)
2

>  <Num_RotatableBonds> (284)
0

$$$$
Curcumol.cdx
csChFnd80/03021816112D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (285)
648

>  <Formula> (285)
C15H24O2

>  <MolWeight> (285)
236.34986

>  <Item Name> (285)
Curcumol

>  <Catalog Number> (285)
S2407

>  <Synonyms> (285)
N/A

>  <Target> (285)
JAK

>  <Form> (285)
Free Base

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

>  <CAS Number> (285)
4871-97-0

>  <ALogP> (285)
2.786

>  <HBA_Count> (285)
1

>  <HBD_Count> (285)
0

>  <Num_RotatableBonds> (285)
1

$$$$
Astragaloside A.cdx
csChFnd80/03021816112D

 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
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    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 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
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
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 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (286)
653

>  <Formula> (286)
C41H68O14

>  <MolWeight> (286)
784.97022

>  <Item Name> (286)
Astragaloside A

>  <Catalog Number> (286)
S2415

>  <Synonyms> (286)
Cyclosiversioside F

>  <Target> (286)
Calcium Channel

>  <Form> (286)
Free Base

>  <URL> (286)
http://www.selleckchem.com/products/astragaloside-a.html

>  <CAS Number> (286)
83207-58-3

>  <ALogP> (286)
-0.348

>  <HBA_Count> (286)
5

>  <HBD_Count> (286)
8

>  <Num_RotatableBonds> (286)
7

$$$$
Estriol.cdx
csChFnd80/03021816112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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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
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 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (287)
661

>  <Formula> (287)
C18H24O3

>  <MolWeight> (287)
288.38136

>  <Item Name> (287)
Estriol

>  <Catalog Number> (287)
S2466

>  <Synonyms> (287)
Oestriol

>  <Target> (287)
Estrogen/progestogen Receptor

>  <Form> (287)
Free Base

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

>  <CAS Number> (287)
50-27-1

>  <ALogP> (287)
2.871

>  <HBA_Count> (287)
0

>  <HBD_Count> (287)
3

>  <Num_RotatableBonds> (287)
0

$$$$
Imatinib.cdx
csChFnd80/03021816112D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (292)
674

>  <Formula> (292)
C25H24F2N2O3

>  <MolWeight> (292)
438.4664664

>  <Item Name> (292)
Turofexorate Isopropyl (XL335)

>  <Catalog Number> (292)
S2694

>  <Synonyms> (292)
N/A

>  <Target> (292)
FXR

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/way-362450.html

>  <CAS Number> (292)
629664-81-9

>  <ALogP> (292)
4.968

>  <HBA_Count> (292)
3

>  <HBD_Count> (292)
1

>  <Num_RotatableBonds> (292)
4

$$$$
AMG900.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (293)
675

>  <Formula> (293)
C28H21N7OS

>  <MolWeight> (293)
503.57764

>  <Item Name> (293)
AMG 900

>  <Catalog Number> (293)
S2719

>  <Synonyms> (293)
N/A

>  <Target> (293)
Aurora Kinase

>  <Form> (293)
Free Base

>  <URL> (293)
http://www.selleckchem.com/products/amg-900.html

>  <CAS Number> (293)
945595-80-2

>  <ALogP> (293)
6.487

>  <HBA_Count> (293)
6

>  <HBD_Count> (293)
2

>  <Num_RotatableBonds> (293)
6

$$$$

csChFnd80/03021816112D

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M  END
>  <Mol_ID> (294)
677

>  <Formula> (294)
C22H30Cl2N4O6

>  <MolWeight> (294)
517.4028

>  <Item Name> (294)
Mitoxantrone 2HCl

>  <Catalog Number> (294)
S2485

>  <Synonyms> (294)
Novantrone

>  <Target> (294)
Topoisomerase

>  <Form> (294)
Dihydrochloride

>  <URL> (294)
http://www.selleckchem.com/products/Mitoxantrone.html

>  <CAS Number> (294)
70476-82-3

>  <ALogP> (294)
0.832

>  <HBA_Count> (294)
2

>  <HBD_Count> (294)
8

>  <Num_RotatableBonds> (294)
12

$$$$
Mycophenolic acid.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (295)
679

>  <Formula> (295)
C17H20O6

>  <MolWeight> (295)
320.3371

>  <Item Name> (295)
Mycophenolic acid

>  <Catalog Number> (295)
S2487

>  <Synonyms> (295)
Mycophenolate

>  <Target> (295)
Dehydrogenase

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (295)
24280-93-1

>  <ALogP> (295)
3.157

>  <HBA_Count> (295)
4

>  <HBD_Count> (295)
1

>  <Num_RotatableBonds> (295)
6

$$$$
GSK2126458.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (296)
688

>  <Formula> (296)
C25H17F2N5O3S

>  <MolWeight> (296)
505.4959864

>  <Item Name> (296)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (296)
S2658

>  <Synonyms> (296)
N/A

>  <Target> (296)
PI3K, mTOR

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (296)
1086062-66-9

>  <ALogP> (296)
3.705

>  <HBA_Count> (296)
7

>  <HBD_Count> (296)
1

>  <Num_RotatableBonds> (296)
6

$$$$
fty720.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (297)
711

>  <Formula> (297)
C19H34ClNO2

>  <MolWeight> (297)
343.93176

>  <Item Name> (297)
Fingolimod (FTY720) HCl

>  <Catalog Number> (297)
S5002

>  <Synonyms> (297)
Gilenia

>  <Target> (297)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (297)
Hydrochloride

>  <URL> (297)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (297)
4.58

>  <HBA_Count> (297)
0

>  <HBD_Count> (297)
3

>  <Num_RotatableBonds> (297)
12

$$$$
Toremifene Citrate.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (298)
717

>  <Formula> (298)
C32H36ClNO8

>  <MolWeight> (298)
598.08314

>  <Item Name> (298)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (298)
S1776

>  <Synonyms> (298)
Fareston, Acapodene

>  <Target> (298)
Estrogen/progestogen Receptor

>  <Form> (298)
Citrate

>  <URL> (298)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (298)
89778-27-8

>  <ALogP> (298)
1.945

>  <HBA_Count> (298)
4

>  <HBD_Count> (298)
0

>  <Num_RotatableBonds> (298)
14

$$$$
CAL-1011.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (299)
718

>  <Formula> (299)
C22H18FN7O

>  <MolWeight> (299)
415.4230232

>  <Item Name> (299)
CAL-101 (GS-1101)

>  <Catalog Number> (299)
S2226

>  <Synonyms> (299)
CAL101

>  <Target> (299)
PI3K

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/CAL-101.html

>  <CAS Number> (299)
870281-82-6

>  <ALogP> (299)
3.624

>  <HBA_Count> (299)
5

>  <HBD_Count> (299)
2

>  <Num_RotatableBonds> (299)
5

$$$$
BI 6727.cdx
csChFnd80/03021816112D

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PLK

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755038-65-4

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5

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2

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$$$$
PIK-294.cdx
csChFnd80/03021816112D

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PI3K

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Free Base

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http://www.selleckchem.com/products/PIK-294.html

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900185-02-6

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4.867

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5

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2

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4

$$$$
TAME.cdx
csChFnd80/03021816112D

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721

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C14H22N4O4S

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TAME

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N/A

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APC

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901-47-3

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3

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10

$$$$
Telatinib (BAY 57-9352).cdx
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N/A

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AMPK

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CDK

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Free Base

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602306-29-6

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>  <Formula> (308)
C17H17N7

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>  <Item Name> (308)
PP-121

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S2622

>  <Synonyms> (308)
N/A

>  <Target> (308)
DNA-PK, mTOR, PDGF

>  <Form> (308)
Free Base

>  <URL> (308)
http://www.selleckchem.com/products/PP121.html

>  <CAS Number> (308)
1092788-83-4

>  <ALogP> (308)
2.583

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4

>  <HBD_Count> (308)
2

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2

$$$$
WP1130.cdx
csChFnd80/03021816112D

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736

>  <Formula> (309)
C19H18BrN3O

>  <MolWeight> (309)
384.26972

>  <Item Name> (309)
Degrasyn (WP1130)

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S2243

>  <Synonyms> (309)
N/A

>  <Target> (309)
DUB, Bcr-Abl

>  <Form> (309)
Free Base

>  <URL> (309)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (309)
856243-80-6

>  <ALogP> (309)
4.546

>  <HBA_Count> (309)
2

>  <HBD_Count> (309)
1

>  <Num_RotatableBonds> (309)
6

$$$$
Cortisone acetate.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (310)
740

>  <Formula> (310)
C23H30O6

>  <MolWeight> (310)
402.4807

>  <Item Name> (310)
Cortisone acetate (Cortone)

>  <Catalog Number> (310)
S2559

>  <Synonyms> (310)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson

>  <Target> (310)
Glucocorticoid Receptor

>  <Form> (310)
Free Base

>  <URL> (310)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

>  <CAS Number> (310)
50-04-4

>  <ALogP> (310)
1.619

>  <HBA_Count> (310)
5

>  <HBD_Count> (310)
0

>  <Num_RotatableBonds> (310)
4

$$$$
BKM-120.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (311)
742

>  <Formula> (311)
C18H21F3N6O2

>  <MolWeight> (311)
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>  <Item Name> (311)
BKM120 (NVP-BKM120)

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S2247

>  <Synonyms> (311)
N/A

>  <Target> (311)
PI3K

>  <Form> (311)
Free Base

>  <URL> (311)
http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (311)
944396-07-0

>  <ALogP> (311)
2.342

>  <HBA_Count> (311)
5

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1

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4

$$$$
CX-4945.cdx
csChFnd80/03021816112D

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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

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1009820-21-6

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4.157

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3

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csChFnd80/03021816112D

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744

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C33H32Cl2F3NO3

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GW3965 HCl

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S2630

>  <Synonyms> (313)
GW-3965

>  <Target> (313)
Liver X Receptor

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hydrochloride

>  <URL> (313)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (313)
405911-17-3

>  <ALogP> (313)
5.473

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2

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0

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14

$$$$
LY2157299.cdx
csChFnd80/03021816112D

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745

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C22H19N5O

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Galunisertib (LY2157299)

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TGF-beta/Smad

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Free Base

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700874-72-2

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3

$$$$
TAK733.cdx
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5

$$$$
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csChFnd80/03021816112D

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IGF-1R

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NF-¦ÊB,Histone Acetyltransferase,Nrf2

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792

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>  <MolWeight> (332)
641.60776

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PHA-665752

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S1070

>  <Synonyms> (332)
N/A

>  <Target> (332)
c-Met

>  <Form> (332)
Free Base

>  <URL> (332)
http://www.selleckchem.com/products/PHA-665752.html

>  <CAS Number> (332)
477575-56-7

>  <ALogP> (332)
5.689

>  <HBA_Count> (332)
4

>  <HBD_Count> (332)
2

>  <Num_RotatableBonds> (332)
7

$$$$
Geldanamycin.cdx
csChFnd80/03021816112D

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794

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C29H40N2O9

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Geldanamycin

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S2713

>  <Synonyms> (333)
N/A

>  <Target> (333)
HSP

>  <Form> (333)
Free Base

>  <URL> (333)
http://www.selleckchem.com/products/geldanamycin.html

>  <CAS Number> (333)
30562-34-6

>  <ALogP> (333)
2.36

>  <HBA_Count> (333)
8

>  <HBD_Count> (333)
3

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5

$$$$
A769662.cdx
csChFnd80/03021816112D

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>  <Item Name> (334)
A-769662

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S2697

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N/A

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AMPK

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Free Base

>  <URL> (334)
http://www.selleckchem.com/products/a-769662.html

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844499-71-4

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3.135

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1

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3

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2

$$$$
KX2-391.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (335)
797

>  <Formula> (335)
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>  <MolWeight> (335)
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S2700

>  <Synonyms> (335)
N/A

>  <Target> (335)
Src

>  <Form> (335)
Free Base

>  <URL> (335)
http://www.selleckchem.com/products/kx2-391.html

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IGF-1, ALK

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JAK

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Kinesin

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PI3K, mTOR

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C25H19NO3S

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NU7441(KU-57788)

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N/A

>  <Target> (343)
DNA-PK, PI3K

>  <Form> (343)
Free Base

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http://www.selleckchem.com/products/nu7441.html

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503468-95-9

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5.403

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3

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0

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2

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csChFnd80/03021816112D

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815

>  <Formula> (344)
C21H21Cl2NO5

>  <MolWeight> (344)
438.30114

>  <Item Name> (344)
Flavopiridol (Alvocidib) HCl

>  <Catalog Number> (344)
S2679

>  <Synonyms> (344)
N/A

>  <Target> (344)
CDK

>  <Form> (344)
Hydrochloride

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

>  <CAS Number> (344)
131740-09-5

>  <ALogP> (344)
3.49

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2

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3

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2

$$$$
PH797804.cdx
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>  <Formula> (345)
C22H19BrF2N2O3

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477.2986664

>  <Item Name> (345)
PH-797804

>  <Catalog Number> (345)
S2726

>  <Synonyms> (345)
N/A

>  <Target> (345)
p38 MAPK

>  <Form> (345)
Free Base

>  <URL> (345)
http://www.selleckchem.com/products/ph-797804.html

>  <CAS Number> (345)
586379-66-0

>  <ALogP> (345)
3.801

>  <HBA_Count> (345)
3

>  <HBD_Count> (345)
1

>  <Num_RotatableBonds> (345)
5

$$$$
PF299804.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (346)
817

>  <Formula> (346)
C24H25ClFN5O2

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469.9390032

>  <Item Name> (346)
Dacomitinib (PF299804, PF-00299804)

>  <Catalog Number> (346)
S2727

>  <Synonyms> (346)
N/A

>  <Target> (346)
EGFR

>  <Form> (346)
Free Base

>  <URL> (346)
http://www.selleckchem.com/products/pf299804.html

>  <CAS Number> (346)
1110813-31-4

>  <ALogP> (346)
5.055

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4

>  <HBD_Count> (346)
2

>  <Num_RotatableBonds> (346)
7

$$$$
INK 128.cdx
csChFnd80/03021816112D

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CDK

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M  END
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826

>  <Formula> (351)
C23H28N4O2

>  <MolWeight> (351)
392.49402

>  <Item Name> (351)
PAC-1

>  <Catalog Number> (351)
S2738

>  <Synonyms> (351)
Procaspase activating compound 1

>  <Target> (351)
Caspase

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (351)
315183-21-2

>  <ALogP> (351)
3.331

>  <HBA_Count> (351)
2

>  <HBD_Count> (351)
2

>  <Num_RotatableBonds> (351)
8

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (352)
827

>  <Formula> (352)
C20H22ClN3O2

>  <MolWeight> (352)
371.86058

>  <Item Name> (352)
Tubastatin A hydrochloride

>  <Catalog Number> (352)
S2627

>  <Synonyms> (352)
N/A

>  <Target> (352)
HDAC

>  <Form> (352)
Hydrochloride

>  <URL> (352)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (352)
1310693-92-5

>  <ALogP> (352)
3.463

>  <HBA_Count> (352)
1

>  <HBD_Count> (352)
1

>  <Num_RotatableBonds> (352)
3

$$$$
AG-1478.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (353)
828

>  <Formula> (353)
C16H14ClN3O2

>  <MolWeight> (353)
315.75426

>  <Item Name> (353)
AG-1478 (Tyrphostin AG-1478)

>  <Catalog Number> (353)
S2728

>  <Synonyms> (353)
Tyrphostin AG-1478

>  <Target> (353)
EGFR

>  <Form> (353)
Free Base

>  <URL> (353)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

>  <CAS Number> (353)
153436-53-4

>  <ALogP> (353)
4.109

>  <HBA_Count> (353)
4

>  <HBD_Count> (353)
1

>  <Num_RotatableBonds> (353)
4

$$$$
PF-04691502.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (354)
829

>  <Formula> (354)
C22H27N5O4

>  <MolWeight> (354)
425.48088

>  <Item Name> (354)
PF-04691502

>  <Catalog Number> (354)
S2743

>  <Synonyms> (354)
N/A

>  <Target> (354)
mTOR, PI3K, Akt

>  <Form> (354)
Free Base

>  <URL> (354)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (354)
1013101-36-4

>  <ALogP> (354)
1.616

>  <HBA_Count> (354)
6

>  <HBD_Count> (354)
2

>  <Num_RotatableBonds> (354)
6

$$$$
Lonidamine.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (355)
861

>  <Formula> (355)
C15H10Cl2N2O2

>  <MolWeight> (355)
321.1581

>  <Item Name> (355)
Lonidamine

>  <Catalog Number> (355)
S2610

>  <Synonyms> (355)
N/A

>  <Target> (355)
Others

>  <Form> (355)
Free Base

>  <URL> (355)
http://www.selleckchem.com/products/lonidamine.html

>  <CAS Number> (355)
50264-69-2

>  <ALogP> (355)
4.65

>  <HBA_Count> (355)
2

>  <HBD_Count> (355)
0

>  <Num_RotatableBonds> (355)
3

$$$$
10-DAB.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (356)
871

>  <Formula> (356)
C29H36O10

>  <MolWeight> (356)
544.59014

>  <Item Name> (356)
10-DAB (10-Deacetylbaccatin)

>  <Catalog Number> (356)
S2409

>  <Synonyms> (356)
N/A

>  <Target> (356)
Others

>  <Form> (356)
Free Base

>  <URL> (356)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

>  <CAS Number> (356)
32981-86-5

>  <ALogP> (356)
0.364

>  <HBA_Count> (356)
6

>  <HBD_Count> (356)
3

>  <Num_RotatableBonds> (356)
5

$$$$
Geniposidic acid.cdx
csChFnd80/03021816112D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (357)
875

>  <Formula> (357)
C16H22O10

>  <MolWeight> (357)
374.33988

>  <Item Name> (357)
Geniposidic acid

>  <Catalog Number> (357)
S2413

>  <Synonyms> (357)
N/A

>  <Target> (357)
Immunology & Inflammation related

>  <Form> (357)
Free Base

>  <URL> (357)
http://www.selleckchem.com/products/geniposidic-acid.html

>  <CAS Number> (357)
27741-01-1

>  <ALogP> (357)
-2.291

>  <HBA_Count> (357)
4

>  <HBD_Count> (357)
5

>  <Num_RotatableBonds> (357)
5

$$$$
Cytidine.cdx
csChFnd80/03021816112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (358)
884

>  <Formula> (358)
C9H13N3O5

>  <MolWeight> (358)
243.21662

>  <Item Name> (358)
Cytidine

>  <Catalog Number> (358)
S2053

>  <Synonyms> (358)
N/A

>  <Target> (358)
Others

>  <Form> (358)
Free Base

>  <URL> (358)
http://www.selleckchem.com/products/cytidine.html

>  <CAS Number> (358)
65-46-3

>  <ALogP> (358)
-2.396

>  <HBA_Count> (358)
3

>  <HBD_Count> (358)
4

>  <Num_RotatableBonds> (358)
2

$$$$
Gimeracil.cdx
csChFnd80/03021816112D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (359)
886

>  <Formula> (359)
C5H4ClNO2

>  <MolWeight> (359)
145.54376

>  <Item Name> (359)
Gimeracil

>  <Catalog Number> (359)
S2055

>  <Synonyms> (359)
N/A

>  <Target> (359)
Dehydrogenase

>  <Form> (359)
Free Base

>  <URL> (359)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (359)
103766-25-2

>  <ALogP> (359)
-0.493

>  <HBA_Count> (359)
1

>  <HBD_Count> (359)
2

>  <Num_RotatableBonds> (359)
0

$$$$
PHA-848125.cdx
csChFnd80/03021816112D

 34 38  0  0  0  0  0  0  0  0999 V2000
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HSP

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912999-49-6

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M  END
>  <Mol_ID> (364)
907

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C25H23N5O2

>  <MolWeight> (364)
425.48242

>  <Item Name> (364)
GW788388

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S2750

>  <Synonyms> (364)
N/A

>  <Target> (364)
TGF-beta/Smad

>  <Form> (364)
Free Base

>  <URL> (364)
http://www.selleckchem.com/products/gw788388.html

>  <CAS Number> (364)
452342-67-5

>  <ALogP> (364)
2.862

>  <HBA_Count> (364)
5

>  <HBD_Count> (364)
2

>  <Num_RotatableBonds> (364)
5

$$$$
Lapatinib freebase.cdx
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M  END
>  <Mol_ID> (365)
908

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C29H26ClFN4O4S

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Lapatinib

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S2111

>  <Synonyms> (365)
N/A

>  <Target> (365)
EGFR, HER2

>  <Form> (365)
Free Base

>  <URL> (365)
http://www.selleckchem.com/products/lapatinib.html

>  <CAS Number> (365)
231277-92-2

>  <ALogP> (365)
6.041

>  <HBA_Count> (365)
6

>  <HBD_Count> (365)
2

>  <Num_RotatableBonds> (365)
11

$$$$
NVP-BGT226.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (366)
909

>  <Formula> (366)
C32H29F3N6O6

>  <MolWeight> (366)
650.6044696

>  <Item Name> (366)
NVP-BGT226

>  <Catalog Number> (366)
S2749

>  <Synonyms> (366)
N/A

>  <Target> (366)
PI3K, mTOR

>  <Form> (366)
Maleate

>  <URL> (366)
http://www.selleckchem.com/products/nvp-bgt226.html

>  <CAS Number> (366)
1245537-68-1

>  <ALogP> (366)
1.618

>  <HBA_Count> (366)
6

>  <HBD_Count> (366)
1

>  <Num_RotatableBonds> (366)
7

$$$$
YM201636.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (367)
911

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C25H21N7O3

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YM201636

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N/A

>  <Target> (367)
PI3K

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Free Base

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371942-69-7

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7

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2

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4

$$$$
AG1024.cdx
csChFnd80/03021816112D

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912

>  <Formula> (368)
C14H13BrN2O

>  <MolWeight> (368)
305.16982

>  <Item Name> (368)
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N/A

>  <Target> (368)
IGF-1R

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

>  <CAS Number> (368)
65678-07-1

>  <ALogP> (368)
3.922

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0

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1

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2

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3-Methyladenine.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (369)
915

>  <Formula> (369)
C6H7N5

>  <MolWeight> (369)
149.15328

>  <Item Name> (369)
3-Methyladenine (3-MA)

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S2767

>  <Synonyms> (369)
3-MA

>  <Target> (369)
PI3K

>  <Form> (369)
Free Base

>  <URL> (369)
http://www.selleckchem.com/products/3-methyladenine.html

>  <CAS Number> (369)
5142-23-4

>  <ALogP> (369)
-0.236

>  <HBA_Count> (369)
3

>  <HBD_Count> (369)
1

>  <Num_RotatableBonds> (369)
0

$$$$
ARQ-197.cdx
csChFnd80/03021816112D

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916

>  <Formula> (370)
C23H19N3O2

>  <MolWeight> (370)
369.41586

>  <Item Name> (370)
ARQ 197 (Tivantinib)

>  <Catalog Number> (370)
S2753

>  <Synonyms> (370)
N/A

>  <Target> (370)
c-Met

>  <Form> (370)
Free Base

>  <URL> (370)
http://www.selleckchem.com/products/arq-197.html

>  <CAS Number> (370)
905854-02-6

>  <ALogP> (370)
3.52

>  <HBA_Count> (370)
2

>  <HBD_Count> (370)
2

>  <Num_RotatableBonds> (370)
2

$$$$
BX-795.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (371)
917

>  <Formula> (371)
C23H26IN7O2S

>  <MolWeight> (371)
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>  <Item Name> (371)
BX-795

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S1274

>  <Synonyms> (371)
N/A

>  <Target> (371)
PDK-1, IKK

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Free Base

>  <URL> (371)
http://www.selleckchem.com/products/bx-795.html

>  <CAS Number> (371)
702675-74-9

>  <ALogP> (371)
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>  <HBA_Count> (371)
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>  <HBD_Count> (371)
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$$$$
BX-912.cdx
csChFnd80/03021816112D

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SGLT

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Free Base

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928

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C18H17F2N3O2

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BMS-265246

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S2014

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N/A

>  <Target> (377)
CDK

>  <Form> (377)
Free Base

>  <URL> (377)
http://www.selleckchem.com/products/bms-265246.html

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582315-72-8

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4.135

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4

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1

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6

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SB505124.cdx
csChFnd80/03021816112D

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930

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C20H21N3O2

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S2186

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N/A

>  <Target> (378)
TGF-beta/Smad

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Free Base

>  <URL> (378)
http://www.selleckchem.com/products/sb-505124.html

>  <CAS Number> (378)
694433-59-5

>  <ALogP> (378)
4.609

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4

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1

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3

$$$$
Nocodazole.cdx
csChFnd80/03021816112D

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932

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C14H11N3O3S

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Nocodazole

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N/A

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Microtubule Associated

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Free Base

>  <URL> (379)
http://www.selleckchem.com/products/nocodazole.html

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31430-18-9

>  <ALogP> (379)
3.008

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4

$$$$
CPI-613.cdx
csChFnd80/03021816112D

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933

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C22H28O2S2

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388.58652

>  <Item Name> (380)
CPI-613

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S2776

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N/A

>  <Target> (380)
Dehydrogenase

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/cpi-613.html

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95809-78-2

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5.63

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1

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$$$$
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csChFnd80/03021816112D

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M  END
>  <Mol_ID> (389)
952

>  <Formula> (389)
C25H22N6O2

>  <MolWeight> (389)
438.48118

>  <Item Name> (389)
Sotrastaurin (AEB071)

>  <Catalog Number> (389)
S2791

>  <Synonyms> (389)
N/A

>  <Target> (389)
PKC

>  <Form> (389)
Free Base

>  <URL> (389)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

>  <CAS Number> (389)
425637-18-9

>  <ALogP> (389)
3.483

>  <HBA_Count> (389)
4

>  <HBD_Count> (389)
2

>  <Num_RotatableBonds> (389)
3

$$$$
Lonafarnib.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (390)
954

>  <Formula> (390)
C27H31Br2ClN4O2

>  <MolWeight> (390)
638.82164

>  <Item Name> (390)
Lonafarnib (SCH66336)

>  <Catalog Number> (390)
S2797

>  <Synonyms> (390)
N/A

>  <Target> (390)
Transferase

>  <Form> (390)
Free Base

>  <URL> (390)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

>  <CAS Number> (390)
193275-84-2

>  <ALogP> (390)
5.271

>  <HBA_Count> (390)
3

>  <HBD_Count> (390)
1

>  <Num_RotatableBonds> (390)
3

$$$$
Sirtinol.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (391)
956

>  <Formula> (391)
C26H22N2O2

>  <MolWeight> (391)
394.46508

>  <Item Name> (391)
Sirtinol

>  <Catalog Number> (391)
S2804

>  <Synonyms> (391)
N/A

>  <Target> (391)
Sirtuin

>  <Form> (391)
Free Base

>  <URL> (391)
http://www.selleckchem.com/products/sirtinol.html

>  <CAS Number> (391)
410536-97-9

>  <ALogP> (391)
5.262

>  <HBA_Count> (391)
2

>  <HBD_Count> (391)
2

>  <Num_RotatableBonds> (391)
5

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (392)
958

>  <Formula> (392)
C26H32N2O

>  <MolWeight> (392)
388.54508

>  <Item Name> (392)
Galeterone (TOK-001)

>  <Catalog Number> (392)
S2803

>  <Synonyms> (392)
VN124-1

>  <Target> (392)
Androgen Receptor, P450

>  <Form> (392)
Free Base

>  <URL> (392)
http://www.selleckchem.com/products/galeterone-tok-001.html

>  <CAS Number> (392)
851983-85-2

>  <ALogP> (392)
4.897

>  <HBA_Count> (392)
1

>  <HBD_Count> (392)
1

>  <Num_RotatableBonds> (392)
1

$$$$
Aminoglutethimide .cdx
csChFnd80/03021816112D

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Aromatase

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125-84-8

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FGFR

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Raf

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Alpelisib (BYL719)

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N/A

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PI3K

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Free Base

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http://www.selleckchem.com/products/byl719.html

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1217486-61-7

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2.826

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4

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2

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5

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>  <Mol_ID> (398)
969

>  <Formula> (398)
C24H26N6O2S

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CEP33779

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S2806

>  <Synonyms> (398)
N/A

>  <Target> (398)
JAK

>  <Form> (398)
Free Base

>  <URL> (398)
http://www.selleckchem.com/products/cep33779.html

>  <CAS Number> (398)
1257704-57-6

>  <ALogP> (398)
3.86

>  <HBA_Count> (398)
4

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1

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5

$$$$
CI994.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (399)
970

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C15H15N3O2

>  <MolWeight> (399)
269.2985

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CI994 (Tacedinaline)

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S2818

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PD-123654

>  <Target> (399)
HDAC

>  <Form> (399)
Free Base

>  <URL> (399)
http://www.selleckchem.com/products/ci994-tacedinaline.html

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112522-64-2

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0.988

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2

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3

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3

$$$$
Daunomycin HCL.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (400)
972

>  <Formula> (400)
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>  <Item Name> (400)
Daunorubicin HCl (Daunomycin HCl)

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N/A

>  <Target> (400)
Telomerase

>  <Form> (400)
Hydrochloride

>  <URL> (400)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (400)
23541-50-6

>  <ALogP> (400)
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$$$$
NVP-TAE226.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (401)
973

>  <Formula> (401)
C23H25ClN6O3

>  <MolWeight> (401)
468.936

>  <Item Name> (401)
NVP-TAE226

>  <Catalog Number> (401)
S2820

>  <Synonyms> (401)
N/A

>  <Target> (401)
FAK

>  <Form> (401)
Free Base

>  <URL> (401)
http://www.selleckchem.com/products/nvp-tae226.html

>  <CAS Number> (401)
761437-28-9

>  <ALogP> (401)
3.917

>  <HBA_Count> (401)
5

>  <HBD_Count> (401)
3

>  <Num_RotatableBonds> (401)
7

$$$$
CP 673451.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (402)
975

>  <Formula> (402)
C24H27N5O2

>  <MolWeight> (402)
417.50348

>  <Item Name> (402)
CP 673451

>  <Catalog Number> (402)
S1536

>  <Synonyms> (402)
CP673451

>  <Target> (402)
Others

>  <Form> (402)
Free Base

>  <URL> (402)
http://www.selleckchem.com/products/CP-673451.html

>  <CAS Number> (402)
343787-29-1

>  <ALogP> (402)
3.011

>  <HBA_Count> (402)
4

>  <HBD_Count> (402)
1

>  <Num_RotatableBonds> (402)
6

$$$$
Sodium valproate.cdx
csChFnd80/03021816112D

 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
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (403)
977

>  <Formula> (403)
C8H15NaO2

>  <MolWeight> (403)
166.19327

>  <Item Name> (403)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (403)
S1168

>  <Synonyms> (403)
N/A

>  <Target> (403)
GABA Receptor, HDAC

>  <Form> (403)
Sodium salt 

>  <URL> (403)
http://www.selleckchem.com/products/Sodium-valproate.html

>  <CAS Number> (403)
1069-66-5

>  <ALogP> (403)
1.275

>  <HBA_Count> (403)
0

>  <HBD_Count> (403)
0

>  <Num_RotatableBonds> (403)
5

$$$$
Thalidomide.cdx
csChFnd80/03021816112D

 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
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   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
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    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (404)
978

>  <Formula> (404)
C13H10N2O4

>  <MolWeight> (404)
258.2295

>  <Item Name> (404)
Thalidomide

>  <Catalog Number> (404)
S1193

>  <Synonyms> (404)
Thalomid

>  <Target> (404)
E3 Ligase ,TNF-alpha

>  <Form> (404)
Free Base

>  <URL> (404)
http://www.selleckchem.com/products/Thalidomide.html

>  <CAS Number> (404)
50-35-1

>  <ALogP> (404)
0.097

>  <HBA_Count> (404)
4

>  <HBD_Count> (404)
1

>  <Num_RotatableBonds> (404)
1

$$$$
Finasteride.cdx
csChFnd80/03021816112D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10 30  1  6  0  0  0
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M  END
>  <Mol_ID> (405)
979

>  <Formula> (405)
C23H36N2O2

>  <MolWeight> (405)
372.54414

>  <Item Name> (405)
Finasteride

>  <Catalog Number> (405)
S1197

>  <Synonyms> (405)
N/A

>  <Target> (405)
5-alpha Reductase

>  <Form> (405)
Free Base

>  <URL> (405)
http://www.selleckchem.com/products/Finasteride.html

>  <CAS Number> (405)
98319-26-7

>  <ALogP> (405)
3.174

>  <HBA_Count> (405)
2

>  <HBD_Count> (405)
2

>  <Num_RotatableBonds> (405)
2

$$$$
Dacarbazine.cdx
csChFnd80/03021816112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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DTIC

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DNA/RNA Synthesis

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Free Base

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4342-03-4

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TPCA-1

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S2824

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N/A

>  <Target> (407)
IKK

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Free Base

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

>  <CAS Number> (407)
507475-17-4

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1.544

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2

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3

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3

$$$$
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1013

>  <Formula> (408)
C22H24N4O4

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>  <Item Name> (408)
AZD6482

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S1462

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N/A

>  <Target> (408)
PI3K

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Free Base

>  <URL> (408)
http://www.selleckchem.com/products/azd6482.html

>  <CAS Number> (408)
1173900-33-8

>  <ALogP> (408)
2.003

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4

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1

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5

$$$$
ARN-509.cdx
csChFnd80/03021816112D

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Adrenergic Receptor

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>  <URL> (409)
http://www.selleckchem.com/products/arn-509.html

>  <CAS Number> (409)
956104-40-8

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4.452

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1

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4

$$$$
carfilzomib(PR-171).cdx
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M  END
>  <Mol_ID> (410)
1023

>  <Formula> (410)
C40H57N5O7

>  <MolWeight> (410)
719.90988

>  <Item Name> (410)
Carfilzomib (PR-171)

>  <Catalog Number> (410)
S2853

>  <Synonyms> (410)
N/A

>  <Target> (410)
Proteasome

>  <Form> (410)
Free Base

>  <URL> (410)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

>  <CAS Number> (410)
868540-17-4

>  <ALogP> (410)
3.799

>  <HBA_Count> (410)
7

>  <HBD_Count> (410)
4

>  <Num_RotatableBonds> (410)
20

$$$$
BML-190.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (411)
1027

>  <Formula> (411)
C23H23ClN2O4

>  <MolWeight> (411)
426.89272

>  <Item Name> (411)
BML-190

>  <Catalog Number> (411)
S2854

>  <Synonyms> (411)
Indomethacin Morpholinylamide

>  <Target> (411)
Cannabinoid Receptor

>  <Form> (411)
Free Base

>  <URL> (411)
http://www.selleckchem.com/products/bml-190.html

>  <CAS Number> (411)
2854-32-2

>  <ALogP> (411)
3.707

>  <HBA_Count> (411)
4

>  <HBD_Count> (411)
0

>  <Num_RotatableBonds> (411)
4

$$$$
StemRegenin 1.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (412)
1032

>  <Formula> (412)
C24H23N5OS

>  <MolWeight> (412)
429.53732

>  <Item Name> (412)
StemRegenin 1

>  <Catalog Number> (412)
S2858

>  <Synonyms> (412)
N/A

>  <Target> (412)
AhR

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/stemRegenin-1.html

>  <CAS Number> (412)
1227633-49-9

>  <ALogP> (412)
5.19

>  <HBA_Count> (412)
3

>  <HBD_Count> (412)
2

>  <Num_RotatableBonds> (412)
6

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/03021816112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (413)
1034

>  <Formula> (413)
C9H12ClN3O4

>  <MolWeight> (413)
261.66228

>  <Item Name> (413)
Cyclocytidine HCl

>  <Catalog Number> (413)
S1973

>  <Synonyms> (413)
N/A

>  <Target> (413)
DNA/RNA Synthesis

>  <Form> (413)
Hydrochloride

>  <URL> (413)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

>  <CAS Number> (413)
10212-25-6

>  <ALogP> (413)
-1.395

>  <HBA_Count> (413)
3

>  <HBD_Count> (413)
2

>  <Num_RotatableBonds> (413)
1

$$$$
IMD0354.cdx
csChFnd80/03021816112D

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IKK

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T0070907

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PPAR

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Free Base

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http://www.selleckchem.com/products/t0070907.html

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313516-66-4

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2.022

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2

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1

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3

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csChFnd80/03021816112D

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1038

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Golvatinib (E7050)

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E7050

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c-Met, VEGFR

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Free Base

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http://www.selleckchem.com/products/golvatinib-e7050.html

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928037-13-2

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3.173

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5

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3

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WHI-P154.cdx
csChFnd80/03021816112D

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N/A

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JAK, EGFR

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211555-04-3

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4

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4

$$$$
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csChFnd80/03021816112D

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NADPH oxidase

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csChFnd80/03021816112D

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M  END
>  <Mol_ID> (419)
1057

>  <Formula> (419)
C38H44O8

>  <MolWeight> (419)
628.75116

>  <Item Name> (419)
Gambogic Acid

>  <Catalog Number> (419)
S2448

>  <Synonyms> (419)
N/A

>  <Target> (419)
Bcl-2,Caspase

>  <Form> (419)
Free Base

>  <URL> (419)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (419)
2752-65-0

>  <ALogP> (419)
6.957

>  <HBA_Count> (419)
6

>  <HBD_Count> (419)
1

>  <Num_RotatableBonds> (419)
8

$$$$
U-104.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (420)
1060

>  <Formula> (420)
C13H12FN3O3S

>  <MolWeight> (420)
309.3160832

>  <Item Name> (420)
U-104

>  <Catalog Number> (420)
S2866

>  <Synonyms> (420)
N/A

>  <Target> (420)
Carbonic Anhydrase

>  <Form> (420)
Free Base

>  <URL> (420)
http://www.selleckchem.com/products/u-104.html

>  <CAS Number> (420)
178606-66-1

>  <ALogP> (420)
1.433

>  <HBA_Count> (420)
3

>  <HBD_Count> (420)
3

>  <Num_RotatableBonds> (420)
3

$$$$
GW4064.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (421)
1064

>  <Formula> (421)
C28H22Cl3NO4

>  <MolWeight> (421)
542.83758

>  <Item Name> (421)
GW 4064

>  <Catalog Number> (421)
S2782

>  <Synonyms> (421)
N/A

>  <Target> (421)
FXR

>  <Form> (421)
Free Base

>  <URL> (421)
http://www.selleckchem.com/products/gw-4064.html

>  <CAS Number> (421)
278779-30-9

>  <ALogP> (421)
8.682

>  <HBA_Count> (421)
4

>  <HBD_Count> (421)
0

>  <Num_RotatableBonds> (421)
8

$$$$
PHA-767491.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (422)
1068

>  <Formula> (422)
C12H12ClN3O

>  <MolWeight> (422)
249.69618

>  <Item Name> (422)
PHA-767491

>  <Catalog Number> (422)
S2742

>  <Synonyms> (422)
N/A
CAY1057

>  <Target> (422)
CDK

>  <Form> (422)
hydrochloride

>  <URL> (422)
http://www.selleckchem.com/products/pha-767491.html
767491.html

>  <CAS Number> (422)
942425-68-5

>  <ALogP> (422)
1.252

>  <HBA_Count> (422)
2

>  <HBD_Count> (422)
2

>  <Num_RotatableBonds> (422)
1

$$$$
Betulinic acid.cdx
csChFnd80/03021816112D

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Betulinic acid

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S3603

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N/A

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Free Base

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http://www.selleckchem.com/products/betulinic-acid.html

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472-15-1

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6.546

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1

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1

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2

$$$$
Triptolide.cdx
csChFnd80/03021816112D

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NF-¦ÊB

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Free Base

>  <URL> (424)
http://www.selleckchem.com/products/triptolide.html

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38748-32-2

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0.872

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5

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1

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1

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N/A

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Free Base

>  <URL> (425)
http://www.selleckchem.com/products/pf-562271.html

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717907-75-0

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2.491

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6

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3

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8

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GW 441756.cdx
csChFnd80/03021816112D

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1

$$$$
BI-D1870.cdx
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>  <Formula> (427)
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N/A

>  <Target> (427)
S6 Kinase

>  <Form> (427)
Free Base

>  <URL> (427)
http://www.selleckchem.com/products/bi-d1870.html

>  <CAS Number> (427)
501437-28-1

>  <ALogP> (427)
4.069

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3

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2

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5

$$$$
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1084

>  <Formula> (428)
C18H22N2O

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Tyrphostin 9 (SF 6847)

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S2895

>  <Synonyms> (428)
Tyrphostin AG 17, Malonaben, NSC 242557, RG-50872

>  <Target> (428)
EGFR

>  <Form> (428)
Free Base

>  <URL> (428)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

>  <CAS Number> (428)
10537-47-0

>  <ALogP> (428)
4.574

>  <HBA_Count> (428)
0

>  <HBD_Count> (428)
1

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3

$$$$
ZM323881 HCl.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (429)
1085

>  <Formula> (429)
C22H19ClFN3O2

>  <MolWeight> (429)
411.8565632

>  <Item Name> (429)
ZM 323881 HCl

>  <Catalog Number> (429)
S2896

>  <Synonyms> (429)
N/A

>  <Target> (429)
VEGFR

>  <Form> (429)
Hydrochloride

>  <URL> (429)
http://www.selleckchem.com/products/zm-323881-hcl.html

>  <CAS Number> (429)
193000-39-4

>  <ALogP> (429)
5.876

>  <HBA_Count> (429)
3

>  <HBD_Count> (429)
2

>  <Num_RotatableBonds> (429)
5

$$$$
ZM306416.cdx
csChFnd80/03021816112D

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1086

>  <Formula> (430)
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>  <Item Name> (430)
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N/A

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VEGFR

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Free Base

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>  <CAS Number> (430)
690206-97-4

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4.314

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4

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1

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4

$$$$
S-Ruxolitinib.cdx
csChFnd80/03021816112D

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1088

>  <Formula> (431)
C17H18N6

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>  <Item Name> (431)
S-Ruxolitinib

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S2902

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N/A

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JAK

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Free Base

>  <URL> (431)
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941685-37-6

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1

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$$$$
GW9662.cdx
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Free Base

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http://www.selleckchem.com/products/tdzd-8.html

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327036-89-5

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2.145

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2

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0

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2

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Linezolid.cdx
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1129

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C23H23N7O5

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477.47262

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Pralatrexate(Folotyn)

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S1497

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Folotyn

>  <Target> (437)
DHFR

>  <Form> (437)
Free Base

>  <URL> (437)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (437)
146464-95-1

>  <ALogP> (437)
1.94

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7

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3

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Bexarotene.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (438)
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C24H28O2

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348.47792

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Bexarotene

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S2098

>  <Synonyms> (438)
N/A

>  <Target> (438)
Retinoid Receptor

>  <Form> (438)
Free Base

>  <URL> (438)
http://www.selleckchem.com/products/bexarotene.html

>  <CAS Number> (438)
153559-49-0

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6.405

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1

>  <HBD_Count> (438)
0

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3

$$$$
GSK2636771.cdx
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>  <Mol_ID> (439)
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PI3K

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Free Base

>  <URL> (439)
http://www.selleckchem.com/products/gsk2636771.html

>  <CAS Number> (439)
1372540-25-4

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4.303

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3

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0

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5

$$$$
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ACY-1215

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S8001

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N/A

>  <Target> (440)
HDAC

>  <Form> (440)
Free Base

>  <URL> (440)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

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1316214-52-4

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3.917

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4

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2

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11

$$$$
BAY 11-7082.cdx
csChFnd80/03021816112D

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1190

>  <Formula> (441)
C10H9NO2S

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>  <Item Name> (441)
BAY 11-7082 (BAY 11-7821)

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S2913

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N/A

>  <Target> (441)
I¦ÊB/IKK

>  <Form> (441)
Free Base

>  <URL> (441)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

>  <CAS Number> (441)
19542-67-7

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1.721

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2

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0

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$$$$
Apoptosis Activator II.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (442)
1191

>  <Formula> (442)
C15H9Cl2NO2

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306.14346

>  <Item Name> (442)
Apoptosis Activator 2

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S2927

>  <Synonyms> (442)
N/A

>  <Target> (442)
Caspase

>  <Form> (442)
Free Base

>  <URL> (442)
http://www.selleckchem.com/products/apoptosis-activator-2.html

>  <CAS Number> (442)
79183-19-0

>  <ALogP> (442)
3.788

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2

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0

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2

$$$$
GNF-2.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (443)
1192

>  <Formula> (443)
C18H13F3N4O2

>  <MolWeight> (443)
374.3166296

>  <Item Name> (443)
GNF-2

>  <Catalog Number> (443)
S2899

>  <Synonyms> (443)
N/A

>  <Target> (443)
Bcr-Abl

>  <Form> (443)
Free Base

>  <URL> (443)
http://www.selleckchem.com/products/gnf-2.html

>  <CAS Number> (443)
778270-11-4

>  <ALogP> (443)
5.209

>  <HBA_Count> (443)
4

>  <HBD_Count> (443)
2

>  <Num_RotatableBonds> (443)
6

$$$$
PQ 401.cdx
csChFnd80/03021816112D

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1193

>  <Formula> (444)
C18H16ClN3O2

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>  <Item Name> (444)
PQ 401

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>  <Target> (444)
IGF-1R

>  <Form> (444)
Free Base

>  <URL> (444)
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196868-63-0

>  <ALogP> (444)
3.639

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3

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2

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$$$$
Tenovin-1.cdx
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1194

>  <Formula> (445)
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>  <Item Name> (445)
Tenovin-1

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S8000

>  <Synonyms> (445)
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>  <Target> (445)
p53

>  <Form> (445)
Free Base

>  <URL> (445)
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>  <CAS Number> (445)
380315-80-0

>  <ALogP> (445)
4.287

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2

>  <HBD_Count> (445)
3

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6

$$$$
Pifithrin-¦Á.cdx
csChFnd80/03021816112D

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1195

>  <Formula> (446)
C16H19BrN2OS

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367.30386

>  <Item Name> (446)
Pifithrin-¦Á (PFT¦Á) HBr

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S2929

>  <Synonyms> (446)
N/A

>  <Target> (446)
p53

>  <Form> (446)
HBr

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

>  <CAS Number> (446)
63208-82-2

>  <ALogP> (446)
3.993

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1

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0

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3

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AG 18.cdx
csChFnd80/03021816112D

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M  END
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1203

>  <Formula> (447)
C10H6N2O2

>  <MolWeight> (447)
186.16684

>  <Item Name> (447)
AG 18 (Tyrphostin 23)

>  <Catalog Number> (447)
S8009

>  <Synonyms> (447)
RG-50810

>  <Target> (447)
EGFR

>  <Form> (447)
Free Base

>  <URL> (447)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

>  <CAS Number> (447)
118409-57-7

>  <ALogP> (447)
1.531

>  <HBA_Count> (447)
0

>  <HBD_Count> (447)
2

>  <Num_RotatableBonds> (447)
1

$$$$
OSI-906.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (448)
1204

>  <Formula> (448)
C26H23N5O

>  <MolWeight> (448)
421.49372

>  <Item Name> (448)
OSI-906 (Linsitinib)

>  <Catalog Number> (448)
S1091

>  <Synonyms> (448)
N/A

>  <Target> (448)
IGF-1R

>  <Form> (448)
Free Base

>  <URL> (448)
http://www.selleckchem.com/products/OSI-906.html

>  <CAS Number> (448)
867160-71-2

>  <ALogP> (448)
3.757

>  <HBA_Count> (448)
3

>  <HBD_Count> (448)
1

>  <Num_RotatableBonds> (448)
3

$$$$
aicar.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (449)
1205

>  <Formula> (449)
C9H14N4O5

>  <MolWeight> (449)
258.23126

>  <Item Name> (449)
AICAR (Acadesine)

>  <Catalog Number> (449)
S1802

>  <Synonyms> (449)
AICAR, AICA-riboside

>  <Target> (449)
AMPK

>  <Form> (449)
Free Base

>  <URL> (449)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (449)
2627-69-2

>  <ALogP> (449)
-2.913

>  <HBA_Count> (449)
3

>  <HBD_Count> (449)
5

>  <Num_RotatableBonds> (449)
3

$$$$

csChFnd80/03021816112D

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>  <HBA_Count> (454)
3

>  <HBD_Count> (454)
4

>  <Num_RotatableBonds> (454)
6

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (455)
1218

>  <Formula> (455)
C18H20N2O4S

>  <MolWeight> (455)
360.4274

>  <Item Name> (455)
TCS 359

>  <Catalog Number> (455)
S8023

>  <Synonyms> (455)
N/A

>  <Target> (455)
FLT3

>  <Form> (455)
Free Base

>  <URL> (455)
http://www.selleckchem.com/products/tcs-359.html

>  <CAS Number> (455)
301305-73-7

>  <ALogP> (455)
2.753

>  <HBA_Count> (455)
4

>  <HBD_Count> (455)
2

>  <Num_RotatableBonds> (455)
5

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (456)
1219

>  <Formula> (456)
C32H30FN3O10

>  <MolWeight> (456)
635.5931032

>  <Item Name> (456)
Cabozantinib malate

>  <Catalog Number> (456)
S4001

>  <Synonyms> (456)
N/A

>  <Target> (456)
VEGFR

>  <Form> (456)
Malate

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

>  <CAS Number> (456)
1140909-48-3

>  <ALogP> (456)
3.331

>  <HBA_Count> (456)
8

>  <HBD_Count> (456)
3

>  <Num_RotatableBonds> (456)
11

$$$$
PF-04708671.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (457)
1220

>  <Formula> (457)
C19H21F3N6

>  <MolWeight> (457)
390.4054496

>  <Item Name> (457)
PF-4708671

>  <Catalog Number> (457)
S2163

>  <Synonyms> (457)
PF-04708671

>  <Target> (457)
S6 Kinase

>  <Form> (457)
Free Base

>  <URL> (457)
http://www.selleckchem.com/products/pf-4708671.html

>  <CAS Number> (457)
1255517-76-0

>  <ALogP> (457)
3.886

>  <HBA_Count> (457)
3

>  <HBD_Count> (457)
1

>  <Num_RotatableBonds> (457)
5

$$$$
PF-06405761.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (458)
1223

>  <Formula> (458)
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>  <MolWeight> (458)
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>  <Synonyms> (458)
PF-06405761

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M  END
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C13H13N3OS

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Necrostatin-1

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S8037

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N/A

>  <Target> (463)
TNF-alpha

>  <Form> (463)
Free Base

>  <URL> (463)
http://www.selleckchem.com/products/necrostatin-1.html

>  <CAS Number> (463)
4311-88-0

>  <ALogP> (463)
2.472

>  <HBA_Count> (463)
1

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2

$$$$
JNK-IN-8.cdx
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JNK-IN-8

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N/A

>  <Target> (464)
Free Base

>  <Form> (464)
Free Base

>  <URL> (464)
http://www.selleckchem.com/products/jnk-in-8.html

>  <CAS Number> (464)
1410880-22-6

>  <ALogP> (464)
3.997

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5

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3

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9

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>  <Mol_ID> (465)
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>  <Formula> (465)
C9H8N2OS2

>  <MolWeight> (465)
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>  <Item Name> (465)
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S4907

>  <Synonyms> (465)
N/A

>  <Target> (465)
I¦ÊB/IKK

>  <Form> (465)
Free Base

>  <URL> (465)
http://www.selleckchem.com/products/sc-514.html

>  <CAS Number> (465)
354812-17-2

>  <ALogP> (465)
1.51

>  <HBA_Count> (465)
1

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2

>  <Num_RotatableBonds> (465)
2

$$$$
SN-38.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (466)
1245

>  <Formula> (466)
C22H20N2O5

>  <MolWeight> (466)
392.4046

>  <Item Name> (466)
SN-38

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S4908

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N/A

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Topoisomerase

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Free Base

>  <URL> (466)
http://www.selleckchem.com/products/sn-38.html

>  <CAS Number> (466)
86639-52-3

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2.446

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4

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1

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2

$$$$
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M  END
>  <Mol_ID> (467)
1249

>  <Formula> (467)
C45H50ClN7O7S

>  <MolWeight> (467)
868.4392

>  <Item Name> (467)
Venetoclax (ABT-199, GDC-0199)

>  <Catalog Number> (467)
S8048

>  <Synonyms> (467)
N/A

>  <Target> (467)
Bcl-2

>  <Form> (467)
Free Base

>  <URL> (467)
http://www.selleckchem.com/products/abt-199.html

>  <CAS Number> (467)
1257044-40-8

>  <ALogP> (467)
7.94

>  <HBA_Count> (467)
6

>  <HBD_Count> (467)
3

>  <Num_RotatableBonds> (467)
13

$$$$
Birinapant (TL32711).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (468)
1250

>  <Formula> (468)
C42H56F2N8O6

>  <MolWeight> (468)
806.9408464

>  <Item Name> (468)
Birinapant (TL32711)

>  <Catalog Number> (468)
S7015

>  <Synonyms> (468)
N/A

>  <Target> (468)
Caspase

>  <Form> (468)
Free Base

>  <URL> (468)
http://www.selleckchem.com/products/birinapant-tl32711.html

>  <CAS Number> (468)
1260251-31-7

>  <ALogP> (468)
3.08

>  <HBA_Count> (468)
4

>  <HBD_Count> (468)
8

>  <Num_RotatableBonds> (468)
15

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (469)
1251

>  <Formula> (469)
C26H21N3O3

>  <MolWeight> (469)
423.46324

>  <Item Name> (469)
IWR-1-endo

>  <Catalog Number> (469)
S7086

>  <Synonyms> (469)
IWR-1

>  <Target> (469)
Wnt/beta-catenin

>  <Form> (469)
Free Base

>  <URL> (469)
http://www.selleckchem.com/products/iwr-1-endo.html

>  <CAS Number> (469)
1127442-82-3

>  <ALogP> (469)
3.075

>  <HBA_Count> (469)
4

>  <HBD_Count> (469)
1

>  <Num_RotatableBonds> (469)
3

$$$$
EPZ-5676.cdx
csChFnd80/03021816112D

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M  CFW  24 BOND_GSTEREO 5
M  CFW  29 BOND_GSTEREO 5
M  END
>  <Mol_ID> (470)
1252

>  <Formula> (470)
C30H42N8O3

>  <MolWeight> (470)
562.70628

>  <Item Name> (470)
EPZ-5676

>  <Catalog Number> (470)
S7062

>  <Synonyms> (470)
N/A

>  <Target> (470)
Methyltransferase

>  <Form> (470)
Free Base

>  <URL> (470)
http://www.selleckchem.com/products/epz-5676.html

>  <CAS Number> (470)
1380288-87-8

>  <ALogP> (470)
3.567

>  <HBA_Count> (470)
5

>  <HBD_Count> (470)
4

>  <Num_RotatableBonds> (470)
9

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (471)
1254

>  <Formula> (471)
C25H32N4O7S

>  <MolWeight> (471)
532.60918

>  <Item Name> (471)
Oprozomib (ONX 0912)

>  <Catalog Number> (471)
S7049

>  <Synonyms> (471)
N/A

>  <Target> (471)
Proteasome

>  <Form> (471)
Free Base

>  <URL> (471)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

>  <CAS Number> (471)
935888-69-0

>  <ALogP> (471)
-0.202

>  <HBA_Count> (471)
8

>  <HBD_Count> (471)
3

>  <Num_RotatableBonds> (471)
14

$$$$
VX661.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (472)
1255

>  <Formula> (472)
C26H27F3N2O6

>  <MolWeight> (472)
520.4975896

>  <Item Name> (472)
VX-661

>  <Catalog Number> (472)
S7059

>  <Synonyms> (472)
N/A

>  <Target> (472)
CFTR

>  <Form> (472)
Free Base

>  <URL> (472)
http://www.selleckchem.com/products/vx-661.html

>  <CAS Number> (472)
1152311-62-0

>  <ALogP> (472)
5.215

>  <HBA_Count> (472)
3

>  <HBD_Count> (472)
4

>  <Num_RotatableBonds> (472)
8

$$$$
Vitamin D3.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (473)
1260

>  <Formula> (473)
C27H44O

>  <MolWeight> (473)
384.63766

>  <Item Name> (473)
Vitamin D3 (Cholecalciferol)

>  <Catalog Number> (473)
S4063

>  <Synonyms> (473)
N/A

>  <Target> (473)
Vitamin

>  <Form> (473)
Free Base

>  <URL> (473)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

>  <CAS Number> (473)
67-97-0

>  <ALogP> (473)
7.755

>  <HBA_Count> (473)
0

>  <HBD_Count> (473)
1

>  <Num_RotatableBonds> (473)
6

$$$$
(+)-JQ1.cdx
csChFnd80/03021816112D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (474)
1271

>  <Formula> (474)
C23H25ClN4O2S

>  <MolWeight> (474)
456.9882

>  <Item Name> (474)
(+)-JQ1

>  <Catalog Number> (474)
S7110

>  <Synonyms> (474)
N/A

>  <Target> (474)
BET

>  <Form> (474)
Free Base

>  <URL> (474)
http://www.selleckchem.com/products/jq1.html

>  <CAS Number> (474)
1268524-70-4

>  <ALogP> (474)
4.953

>  <HBA_Count> (474)
5

>  <HBD_Count> (474)
0

>  <Num_RotatableBonds> (474)
5

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/03021816112D

 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
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M  END
>  <Mol_ID> (475)
1279

>  <Formula> (475)
C20H21N3O2

>  <MolWeight> (475)
335.39964

>  <Item Name> (475)
Tubastatin A

>  <Catalog Number> (475)
S8049

>  <Synonyms> (475)
N/A

>  <Target> (475)
HDAC

>  <Form> (475)
Free Base

>  <URL> (475)
http://www.selleckchem.com/products/tubastatin-a.html

>  <CAS Number> (475)
1252003-15-8

>  <ALogP> (475)
3.081

>  <HBA_Count> (475)
1

>  <HBD_Count> (475)
1

>  <Num_RotatableBonds> (475)
3

$$$$
Butein.cdx
csChFnd80/03021816112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (476)
1305

>  <Formula> (476)
C15H12O5

>  <MolWeight> (476)
272.25278

>  <Item Name> (476)
Butein

>  <Catalog Number> (476)
S8036

>  <Synonyms> (476)
N/A

>  <Target> (476)
EGFR

>  <Form> (476)
Free Base

>  <URL> (476)
https://www.selleckchem.com/products/butein.html

>  <CAS Number> (476)
487-52-5

>  <ALogP> (476)
2.734

>  <HBA_Count> (476)
1

>  <HBD_Count> (476)
4

>  <Num_RotatableBonds> (476)
3

$$$$
sodium phenylbutyrate.cdx
csChFnd80/03021816112D

 13 13  0  0  0  0  0  0  0  0999 V2000
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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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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (477)
1309

>  <Formula> (477)
C10H11NaO2

>  <MolWeight> (477)
186.18291

>  <Item Name> (477)
Sodium Phenylbutyrate

>  <Catalog Number> (477)
S4125

>  <Synonyms> (477)
N/A

>  <Target> (477)
HDAC

>  <Form> (477)
Sodium Salt

>  <URL> (477)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (477)
1716-12-7

>  <ALogP> (477)
2.497

>  <HBA_Count> (477)
2

>  <HBD_Count> (477)
0

>  <Num_RotatableBonds> (477)
5

$$$$
GSK3787.cdx
csChFnd80/03021816112D

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PPAR

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csChFnd80/03021816112D

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C18H16N2O2

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(-)-Blebbistatin

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S7099

>  <Synonyms> (479)
N/A

>  <Target> (479)
ATPase

>  <Form> (479)
Free Base

>  <URL> (479)
https://www.selleckchem.com/products/blebbistatin.html

>  <CAS Number> (479)
856925-71-8

>  <ALogP> (479)
2.426

>  <HBA_Count> (479)
2

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0

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1

$$$$
GDC-0349.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (480)
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>  <Target> (480)
mTOR

>  <Form> (480)
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>  <CAS Number> (480)
1207360-89-1

>  <ALogP> (480)
1.982

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5

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2

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5

$$$$
AZD 2461.cdx
csChFnd80/03021816112D

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PARP

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4

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4

$$$$
Embelin.cdx
csChFnd80/03021816112D

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$$$$
KY02111.cdx
csChFnd80/03021816112D

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P505-15.cdx
csChFnd80/03021816112D

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C19H24ClN9O

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PRT062607 (P505-15, PRT2607, BIIB057) HCl

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S8032

>  <Synonyms> (488)
N/A

>  <Target> (488)
Syk

>  <Form> (488)
Hydrochloride

>  <URL> (488)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

>  <CAS Number> (488)
1370261-97-4,1370261-96-3(free base)

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2.033

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5

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4

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6

$$$$
10058-F4.cdx
csChFnd80/03021816112D

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C12H11NOS2

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249.35184

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10058-F4

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S7153

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N/A

>  <Target> (489)
c-Myc

>  <Form> (489)
Free Base

>  <URL> (489)
https://www.selleckchem.com/products/10058-f4.html

>  <CAS Number> (489)
403811-55-2

>  <ALogP> (489)
3.783

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1

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1

>  <Num_RotatableBonds> (489)
2

$$$$
EPZ004777.cdx
csChFnd80/03021816112D

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EPZ004777

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N/A

>  <Target> (490)
Histone Methyltransferase

>  <Form> (490)
Free Base

>  <URL> (490)
https://www.selleckchem.com/products/epz004777.html

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1338466-77-5

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5

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$$$$
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PP1

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Src

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Free Base

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172889-26-8

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2

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ALK

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CDK

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p97

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Free Base

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177355-84-9

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IAP

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873652-48-3

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418805-02-4

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>  <Formula> (509)
C17H20N6O4S

>  <MolWeight> (509)
404.4435

>  <Item Name> (509)
Bromosporine

>  <Catalog Number> (509)
S7233

>  <Synonyms> (509)
N/A

>  <Target> (509)
Epigenetic Reader Domain

>  <Form> (509)
Free Base

>  <URL> (509)
http://www.selleckchem.com/products/bromosporine.html

>  <ALogP> (509)
1.57

>  <HBA_Count> (509)
7

>  <HBD_Count> (509)
2

>  <Num_RotatableBonds> (509)
6

$$$$
mevastatin.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (510)
1456

>  <Formula> (510)
C23H34O5

>  <MolWeight> (510)
390.51306

>  <Item Name> (510)
Mevastatin

>  <Catalog Number> (510)
S4223

>  <Synonyms> (510)
N/A

>  <Target> (510)
HMG-CoA Reductase

>  <Form> (510)
Free Base

>  <URL> (510)
http://www.selleckchem.com/products/mevastatin.html

>  <CAS Number> (510)
73573-88-3

>  <ALogP> (510)
3.966

>  <HBA_Count> (510)
4

>  <HBD_Count> (510)
1

>  <Num_RotatableBonds> (510)
7

$$$$
192441-08-0.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (511)
1469

>  <Formula> (511)
C10H8BrN5OS

>  <MolWeight> (511)
326.17242

>  <Item Name> (511)
Lomeguatrib

>  <Catalog Number> (511)
S8056

>  <Synonyms> (511)
PaTrin-2

>  <Target> (511)
DNA Methyltransferase

>  <Form> (511)
Free Base

>  <URL> (511)
http://www.selleckchem.com/products/lomeguatrib.html

>  <CAS Number> (511)
192441-08-0

>  <ALogP> (511)
2.131

>  <HBA_Count> (511)
4

>  <HBD_Count> (511)
2

>  <Num_RotatableBonds> (511)
3

$$$$
NSC319726.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (512)
1470

>  <Formula> (512)
C11H14N4S

>  <MolWeight> (512)
234.32066

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NSC319726

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S7149

>  <Synonyms> (512)
N/A

>  <Target> (512)
p53

>  <Form> (512)
Free Base

>  <URL> (512)
http://www.selleckchem.com/products/nsc319726.html

>  <CAS Number> (512)
71555-25-4

>  <ALogP> (512)
1.906

>  <HBA_Count> (512)
2

>  <HBD_Count> (512)
1

>  <Num_RotatableBonds> (512)
4

$$$$
Mechlorethamine HCl.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (513)
1477

>  <Formula> (513)
C5H12Cl3N

>  <MolWeight> (513)
192.51448

>  <Item Name> (513)
Mechlorethamine HCl

>  <Catalog Number> (513)
S4252

>  <Synonyms> (513)
N/A

>  <Target> (513)
DNA/RNA Synthesis

>  <Form> (513)
Hydrochloride

>  <URL> (513)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

>  <CAS Number> (513)
55-86-7

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2.032

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0

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0

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4

$$$$
AZD3514.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (514)
1479

>  <Formula> (514)
C25H32F3N7O2

>  <MolWeight> (514)
519.5624896

>  <Item Name> (514)
AZD3514

>  <Catalog Number> (514)
S7040

>  <Synonyms> (514)
N/A

>  <Target> (514)
Androgen Receptor

>  <Form> (514)
Free Base

>  <URL> (514)
http://www.selleckchem.com/products/azd3514.html

>  <CAS Number> (514)
1240299-33-5

>  <ALogP> (514)
2.235

>  <HBA_Count> (514)
5

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0

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7

$$$$
SKI II (SphK-I2).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (515)
1481

>  <Formula> (515)
C15H11ClN2OS

>  <MolWeight> (515)
302.77864

>  <Item Name> (515)
SKI II

>  <Catalog Number> (515)
S7176

>  <Synonyms> (515)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (515)
S1P Receptor

>  <Form> (515)
Free Base

>  <URL> (515)
http://www.selleckchem.com/products/ski-ii.html

>  <CAS Number> (515)
312636-16-1

>  <ALogP> (515)
4.746

>  <HBA_Count> (515)
1

>  <HBD_Count> (515)
2

>  <Num_RotatableBonds> (515)
3

$$$$
HA14-1.cdx
csChFnd80/03021816112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (516)
1482

>  <Formula> (516)
C17H17BrN2O5

>  <MolWeight> (516)
409.23128

>  <Item Name> (516)
HA14-1

>  <Catalog Number> (516)
S1071

>  <Synonyms> (516)
HA141

>  <Target> (516)
Bcl-2

>  <Form> (516)
Free Base

>  <URL> (516)
http://www.selleckchem.com/products/HA14-1.html

>  <CAS Number> (516)
65673-63-4

>  <ALogP> (516)
2.511

>  <HBA_Count> (516)
5

>  <HBD_Count> (516)
1

>  <Num_RotatableBonds> (516)
7

$$$$
Bazedoxifene acetate.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (517)
1484

>  <Formula> (517)
C32H38N2O5

>  <MolWeight> (517)
530.65452

>  <Item Name> (517)
Bazedoxifene Acetate

>  <Catalog Number> (517)
S2167

>  <Synonyms> (517)
N/A

>  <Target> (517)
Estrogen/progestogen Receptor

>  <Form> (517)
Acetate

>  <URL> (517)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

>  <CAS Number> (517)
198481-33-3

>  <ALogP> (517)
3.981

>  <HBA_Count> (517)
2

>  <HBD_Count> (517)
2

>  <Num_RotatableBonds> (517)
7

$$$$
Aloe-emodin.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (518)
1485

>  <Formula> (518)
C15H10O5

>  <MolWeight> (518)
270.2369

>  <Item Name> (518)
Aloe-emodin

>  <Catalog Number> (518)
S2259

>  <Synonyms> (518)
N/A

>  <Target> (518)
Antifection

>  <Form> (518)
Free Base

>  <URL> (518)
http://www.selleckchem.com/products/Aloe-emodin.html

>  <CAS Number> (518)
481-72-1

>  <ALogP> (518)
1.719

>  <HBA_Count> (518)
2

>  <HBD_Count> (518)
3

>  <Num_RotatableBonds> (518)
1

$$$$
untitled.cdx
csChFnd80/03021816112D

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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
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 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
 13 17  1  0  0  0  0
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 17 21  1  0  0  0  0
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  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (519)
1489

>  <Formula> (519)
C13H16N6O4

>  <MolWeight> (519)
320.30394

>  <Item Name> (519)
Triciribine

>  <Catalog Number> (519)
S1117

>  <Synonyms> (519)
N/A

>  <Target> (519)
Akt

>  <Form> (519)
Free Base

>  <URL> (519)
http://www.selleckchem.com/products/Triciribine.html

>  <CAS Number> (519)
35943-35-2

>  <ALogP> (519)
-1.119

>  <HBA_Count> (519)
4

>  <HBD_Count> (519)
4

>  <Num_RotatableBonds> (519)
2

$$$$
AZD 1480.cdx
csChFnd80/03021816112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (520)
1490

>  <Formula> (520)
C14H14ClFN8

>  <MolWeight> (520)
348.7659632

>  <Item Name> (520)
AZD1480

>  <Catalog Number> (520)
S2162

>  <Synonyms> (520)
N/A

>  <Target> (520)
JAK

>  <Form> (520)
Free Base

>  <URL> (520)
http://www.selleckchem.com/products/AZD1480.html

>  <CAS Number> (520)
935666-88-9, 1260222-79-4 (TFA)

>  <ALogP> (520)
2.645

>  <HBA_Count> (520)
5

>  <HBD_Count> (520)
3

>  <Num_RotatableBonds> (520)
5

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/03021816112D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.1993    0.0467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (521)
1491

>  <Formula> (521)
C23H32Cl3N3O

>  <MolWeight> (521)
472.87868

>  <Item Name> (521)
Quinacrine 2HCl

>  <Catalog Number> (521)
S4255

>  <Synonyms> (521)
N/A

>  <Target> (521)
Phospholipase (e.g. PLA)

>  <Form> (521)
Dihydrochloride

>  <URL> (521)
http://www.selleckchem.com/products/quinacrine-2hcl.html

>  <CAS Number> (521)
69-05-6

>  <ALogP> (521)
6.43

>  <HBA_Count> (521)
2

>  <HBD_Count> (521)
1

>  <Num_RotatableBonds> (521)
9

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/03021816112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (522)
1492

>  <Formula> (522)
C17H15BrF2N4O3

>  <MolWeight> (522)
441.2268064

>  <Item Name> (522)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Catalog Number> (522)
S7007

>  <Synonyms> (522)
N/A

>  <Target> (522)
MEK

>  <Form> (522)
Free Base

>  <URL> (522)
http://www.selleckchem.com/products/mek162.html

>  <CAS Number> (522)
606143-89-9

>  <ALogP> (522)
2.775

>  <HBA_Count> (522)
3

>  <HBD_Count> (522)
3

>  <Num_RotatableBonds> (522)
6

$$$$
brefeldin A.cdx
csChFnd80/03021816112D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 13  8  2  0  0  0  0
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 16 12  1  0  0  0  0
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 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (523)
1493

>  <Formula> (523)
C16H24O4

>  <MolWeight> (523)
280.35936

>  <Item Name> (523)
Brefeldin A

>  <Catalog Number> (523)
S7046

>  <Synonyms> (523)
BFA

>  <Target> (523)
ATPase

>  <Form> (523)
Free Base

>  <URL> (523)
http://www.selleckchem.com/products/brefeldin-a.html

>  <CAS Number> (523)
20350-15-6

>  <ALogP> (523)
2.152

>  <HBA_Count> (523)
2

>  <HBD_Count> (523)
2

>  <Num_RotatableBonds> (523)
0

$$$$
GSK2334470.cdx
csChFnd80/03021816112D

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PDK-1

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Free Base

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1227911-45-6

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4

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C16H11FN6O

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322.2965432

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SC144

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S7124

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N/A

>  <Target> (525)
P-gp

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Free Base

>  <URL> (525)
http://www.selleckchem.com/products/sc144.html

>  <CAS Number> (525)
895158-95-9

>  <ALogP> (525)
1.819

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4

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2

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3

$$$$
TIC10.cdx
csChFnd80/03021816112D

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1497

>  <Formula> (526)
C24H26N4O

>  <MolWeight> (526)
386.48944

>  <Item Name> (526)
TIC10 analogue

>  <Catalog Number> (526)
S7127

>  <Synonyms> (526)
TRAIL-inducing Compound 10

>  <Target> (526)
Akt

>  <Form> (526)
Free Base

>  <URL> (526)
http://www.selleckchem.com/products/tic10.html

>  <CAS Number> (526)
41276-02-2

>  <ALogP> (526)
3.212

>  <HBA_Count> (526)
2

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0

>  <Num_RotatableBonds> (526)
4

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/03021816112D

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>  <Formula> (527)
C22H22ClN5O2

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I-BET-762

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GSK525762, GSK525762A

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Epigenetic Reader Domain

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Free Base

>  <URL> (527)
http://www.selleckchem.com/products/i-bet-762.html

>  <CAS Number> (527)
1260907-17-2

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$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (528)
1499

>  <Formula> (528)
C16H10BrN3O2

>  <MolWeight> (528)
356.1735

>  <Item Name> (528)
BIO

>  <Catalog Number> (528)
S7198

>  <Synonyms> (528)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (528)
GSK-3

>  <Form> (528)
Free Base

>  <URL> (528)
http://www.selleckchem.com/products/bio.html

>  <CAS Number> (528)
667463-62-9

>  <ALogP> (528)
2.692

>  <HBA_Count> (528)
2

>  <HBD_Count> (528)
2

>  <Num_RotatableBonds> (528)
0

$$$$
Thiamet G.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (529)
1500

>  <Formula> (529)
C9H16N2O4S

>  <MolWeight> (529)
248.29934

>  <Item Name> (529)
Thiamet G

>  <Catalog Number> (529)
S7213

>  <Synonyms> (529)
N/A

>  <Target> (529)
Others

>  <Form> (529)
Free Base

>  <URL> (529)
http://www.selleckchem.com/products/thiamet-g.html

>  <CAS Number> (529)
1009816-48-1

>  <ALogP> (529)
-0.613

>  <HBA_Count> (529)
2

>  <HBD_Count> (529)
4

>  <Num_RotatableBonds> (529)
3

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/03021816112D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (530)
1502

>  <Formula> (530)
C17H13N5

>  <MolWeight> (530)
287.31862

>  <Item Name> (530)
RepSox

>  <Catalog Number> (530)
S7223

>  <Synonyms> (530)
E-616452, SJN 2511

>  <Target> (530)
TGF-beta/Smad

>  <Form> (530)
Free Base

>  <URL> (530)
http://www.selleckchem.com/products/repsox.html

>  <CAS Number> (530)
446859-33-2

>  <ALogP> (530)
3.192

>  <HBA_Count> (530)
4

>  <HBD_Count> (530)
1

>  <Num_RotatableBonds> (530)
2

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (531)
1506

>  <Formula> (531)
C15H14O3

>  <MolWeight> (531)
242.26986

>  <Item Name> (531)
Beta-Lapachone

>  <Catalog Number> (531)
S7261

>  <Synonyms> (531)
¦Â-Lapachone, ARQ-501

>  <Target> (531)
Topoisomerase

>  <Form> (531)
Free Base

>  <URL> (531)
http://www.selleckchem.com/products/beta-lapachone.html

>  <CAS Number> (531)
4707-32-8

>  <ALogP> (531)
2.509

>  <HBA_Count> (531)
3

>  <HBD_Count> (531)
0

>  <Num_RotatableBonds> (531)
0

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (532)
1509

>  <Formula> (532)
C12H11N3O

>  <MolWeight> (532)
213.23524

>  <Item Name> (532)
PluriSIn #1 (NSC 14613)

>  <Catalog Number> (532)
S8076

>  <Synonyms> (532)
N/A

>  <Target> (532)
Dehydrogenase

>  <Form> (532)
Free Base

>  <URL> (532)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

>  <CAS Number> (532)
91396-88-2

>  <ALogP> (532)
1.486

>  <HBA_Count> (532)
2

>  <HBD_Count> (532)
2

>  <Num_RotatableBonds> (532)
3

$$$$
SGC 0946.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (533)
1510

>  <Formula> (533)
C28H40BrN7O4

>  <MolWeight> (533)
618.5657

>  <Item Name> (533)
SGC 0946

>  <Catalog Number> (533)
S7079

>  <Synonyms> (533)
N/A

>  <Target> (533)
Histone Methyltransferase

>  <Form> (533)
Free Base

>  <URL> (533)
http://www.selleckchem.com/products/sgc-0946.html

>  <ALogP> (533)
3.278

>  <HBA_Count> (533)
4

>  <HBD_Count> (533)
5

>  <Num_RotatableBonds> (533)
10

$$$$
Erastin.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (534)
1511

>  <Formula> (534)
C30H31ClN4O4

>  <MolWeight> (534)
547.04454

>  <Item Name> (534)
Erastin

>  <Catalog Number> (534)
S7242

>  <Synonyms> (534)
N/A

>  <Target> (534)
Ferroptosis

>  <Form> (534)
Free Base

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

>  <CAS Number> (534)
571203-78-6

>  <ALogP> (534)
4.815

>  <HBA_Count> (534)
5

>  <HBD_Count> (534)
0

>  <Num_RotatableBonds> (534)
8

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (535)
1512

>  <Formula> (535)
C14H11Cl3N2O3

>  <MolWeight> (535)
361.60774

>  <Item Name> (535)
RI-1

>  <Catalog Number> (535)
S8077

>  <Synonyms> (535)
RAD51 inhibitor 1

>  <Target> (535)
Others

>  <Form> (535)
Free Base

>  <URL> (535)
http://www.selleckchem.com/products/ri-1.html

>  <CAS Number> (535)
415713-60-9

>  <ALogP> (535)
2.544

>  <HBA_Count> (535)
3

>  <HBD_Count> (535)
0

>  <Num_RotatableBonds> (535)
2

$$$$
SGI-1027.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (536)
1516

>  <Formula> (536)
C27H23N7O

>  <MolWeight> (536)
461.51782

>  <Item Name> (536)
SGI-1027

>  <Catalog Number> (536)
S7276

>  <Synonyms> (536)
DNA Methyltransferase Inhibitor II

>  <Target> (536)
DNA Methyltransferase

>  <Form> (536)
Free Base

>  <URL> (536)
http://www.selleckchem.com/products/sgi-1027.html

>  <CAS Number> (536)
1020149-73-8

>  <ALogP> (536)
4.718

>  <HBA_Count> (536)
4

>  <HBD_Count> (536)
4

>  <Num_RotatableBonds> (536)
6

$$$$
SRPIN340.cdx
csChFnd80/03021816112D

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>  <Target> (537)
Others

>  <Form> (537)
Free Base

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http://www.selleckchem.com/products/srpin340.html

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218156-96-8

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1518

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mTOR

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Free Base

>  <URL> (538)
http://www.selleckchem.com/products/etp-46464.html

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1345675-02-6

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5.813

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4

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0

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3

$$$$
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1521

>  <Formula> (539)
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>  <Item Name> (539)
Rociletinib (CO-1686, AVL-301)

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EGFR

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Free Base

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1374640-70-6

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5

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9

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EHop-016.cdx
csChFnd80/03021816112D

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Rac

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Mitotane.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (541)
1577

>  <Formula> (541)
C14H10Cl4

>  <MolWeight> (541)
320.0412

>  <Item Name> (541)
Mitotane

>  <Catalog Number> (541)
S1732

>  <Synonyms> (541)
Lysodren, Mitotan

>  <Target> (541)
Others

>  <Form> (541)
Free Base

>  <URL> (541)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

>  <CAS Number> (541)
53-19-0

>  <ALogP> (541)
5.745

>  <HBA_Count> (541)
0

>  <HBD_Count> (541)
0

>  <Num_RotatableBonds> (541)
3

$$$$
Efaproxiral sodium.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (542)
1590

>  <Formula> (542)
C20H22NNaO4

>  <MolWeight> (542)
363.38275

>  <Item Name> (542)
Efaproxiral sodium

>  <Catalog Number> (542)
S4263

>  <Synonyms> (542)
N/A

>  <Target> (542)
Others

>  <Form> (542)
Sodium salt

>  <URL> (542)
http://www.selleckchem.com/products/efaproxiral-sodium.html

>  <CAS Number> (542)
170787-99-2

>  <ALogP> (542)
2.408

>  <HBA_Count> (542)
2

>  <HBD_Count> (542)
1

>  <Num_RotatableBonds> (542)
6

$$$$
Tamibarotene.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (543)
1595

>  <Formula> (543)
C22H25NO3

>  <MolWeight> (543)
351.4388

>  <Item Name> (543)
Tamibarotene

>  <Catalog Number> (543)
S4260

>  <Synonyms> (543)
N/A

>  <Target> (543)
Retinoid Receptor

>  <Form> (543)
Free Base

>  <URL> (543)
http://www.selleckchem.com/products/tamibarotene.html

>  <CAS Number> (543)
94497-51-5

>  <ALogP> (543)
4.673

>  <HBA_Count> (543)
2

>  <HBD_Count> (543)
1

>  <Num_RotatableBonds> (543)
3

$$$$
bms-345541.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (544)
1596

>  <Formula> (544)
C14H17N5

>  <MolWeight> (544)
255.31828

>  <Item Name> (544)
bms-345541

>  <Catalog Number> (544)
S8044

>  <Synonyms> (544)
N/A

>  <Target> (544)
I¦ÊB/IKK

>  <Form> (544)
Free Base

>  <URL> (544)
http://www.selleckchem.com/products/bms-345541.html

>  <CAS Number> (544)
445430-58-0

>  <ALogP> (544)
1.472

>  <HBA_Count> (544)
2

>  <HBD_Count> (544)
2

>  <Num_RotatableBonds> (544)
3

$$$$
BMS-833923 (XL139).cdx
csChFnd80/03021816112D

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XL139

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Hedgehog/Smoothened

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Free Base

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http://www.selleckchem.com/products/bms-833923.html

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1059734-66-5

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3

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csChFnd80/03021816112D

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E7438

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Histone Methyltransferase

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Free Base

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http://www.selleckchem.com/products/epz-6438.html

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1403254-99-8

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3.506

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4

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2

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9

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/03021816112D

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RVX-000222

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Epigenetic Reader Domain

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Free Base

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http://www.selleckchem.com/products/rvx-208.html

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1044870-39-4

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2.877

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5

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TTNPB.cdx
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1604

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Retinoid Receptor

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FGFR

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Raf

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Free Base

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1228591-30-7

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$$$$
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Histone Methyltransferase

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Free Base

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1431612-23-5

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4

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2

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9

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GSK2606414.cdx
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PERK

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p97

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Free Base

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1233339-22-4

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$$$$
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BTK

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Porcn Inhibitor III

>  <Target> (565)
Wnt/beta-catenin

>  <Form> (565)
Free Base

>  <URL> (565)
http://www.selleckchem.com/products/iwp-l6.html

>  <CAS Number> (565)
1427782-89-5

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6

$$$$
SGC-CBP30.cdx
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SGC-CBP30

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>  <Synonyms> (566)
N/A

>  <Target> (566)
Epigenetic Reader Domain

>  <Form> (566)
Free Base

>  <URL> (566)
http://www.selleckchem.com/products/sgc-cbp30.html

>  <ALogP> (566)
5.22

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5

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0

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8

$$$$
VE-822.cdx
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1635

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C24H25N5O3S

>  <MolWeight> (567)
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>  <Item Name> (567)
VE-822

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>  <Synonyms> (567)
N/A

>  <Target> (567)
ATM/ATR

>  <Form> (567)
Free Base

>  <URL> (567)
http://www.selleckchem.com/products/ve-822.html

>  <CAS Number> (567)
1232416-25-9

>  <ALogP> (567)
3.697

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6

>  <HBD_Count> (567)
2

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7

$$$$
GSK2656157.cdx
csChFnd80/03021816112D

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>  <Formula> (568)
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>  <Target> (568)
PERK

>  <Form> (568)
Free Base

>  <URL> (568)
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>  <CAS Number> (568)
1337532-29-2

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1

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3

$$$$
MK8745.cdx
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>  <Target> (570)
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315706-13-9

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>  <Target> (578)
VEGFR

>  <Form> (578)
Free Base

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http://www.selleckchem.com/products/sklb1002.html

>  <CAS Number> (578)
1225451-84-2

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$$$$
4E1RCat.cdx
csChFnd80/03021816112D

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1660

>  <Formula> (579)
C28H18N2O6

>  <MolWeight> (579)
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>  <Item Name> (579)
4E1RCat

>  <Catalog Number> (579)
S7370

>  <Synonyms> (579)
N/A

>  <Target> (579)
Others

>  <Form> (579)
Free Base

>  <URL> (579)
http://www.selleckchem.com/products/4e1rcat.html

>  <CAS Number> (579)
328998-25-0

>  <ALogP> (579)
5.414

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3

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0

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$$$$
OTX015.cdx
csChFnd80/03021816112D

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1662

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BET

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Free Base

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>  <CAS Number> (580)
202590-98-5

>  <ALogP> (580)
4.709

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$$$$
Z-VAD-FMK.cdx
csChFnd80/03021816112D

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Free Base

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>  <CAS Number> (581)
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$$$$
LM-3037 AGI-6780.cdx
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1676

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C25H22N6

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406.48238

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LDN-212854

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BMP Inhibitor III

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TGF-beta/Smad

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Free Base

>  <URL> (586)
http://www.selleckchem.com/products/ldn-212854.html

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1432597-26-6

>  <ALogP> (586)
2.909

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3

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1

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3

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csChFnd80/03021816112D

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1678

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C11H9FN6

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244.2277632

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CGP 57380

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S7421

>  <Synonyms> (587)
N/A

>  <Target> (587)
MNK

>  <Form> (587)
Free Base

>  <URL> (587)
http://www.selleckchem.com/products/cgp57380.html

>  <CAS Number> (587)
522629-08-9

>  <ALogP> (587)
1.981

>  <HBA_Count> (587)
3

>  <HBD_Count> (587)
3

>  <Num_RotatableBonds> (587)
2

$$$$
Vinorelbine tartrate.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (588)
1679

>  <Formula> (588)
C53H66N4O20

>  <MolWeight> (588)
1079.10594

>  <Item Name> (588)
Vinorelbine Tartrate

>  <Catalog Number> (588)
S4269

>  <Synonyms> (588)
N/A

>  <Target> (588)
Microtubule Associated

>  <Form> (588)
Tartrate

>  <URL> (588)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

>  <CAS Number> (588)
125317-39-7

>  <ALogP> (588)
-4

>  <HBA_Count> (588)
11

>  <HBD_Count> (588)
5

>  <Num_RotatableBonds> (588)
16

$$$$
PU-H71.cdx
csChFnd80/03021816112D

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HSP

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Histone Acetyltransferase

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328968-36-1

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0

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$$$$
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Epigenetic Reader Domain

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$$$$
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N/A

>  <Target> (600)
DUB

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Free Base

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http://www.selleckchem.com/products/ml323.html

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1572414-83-5

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5.042

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4

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1

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6

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IOX1.cdx
csChFnd80/03021816112D

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C10H7NO3

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IOX1

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N/A

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Histone demethylases

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Free Base

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http://www.selleckchem.com/products/iox1.html

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5852-78-8

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1.404

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2

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1

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VER-50589.cdx
csChFnd80/03021816112D

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1708

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C19H17ClN2O5

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VER-50589

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S7459

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>  <Target> (602)
HSP (e.g. HSP90)

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Free Base

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http://www.selleckchem.com/products/ver-50589.html

>  <CAS Number> (602)
747413-08-7

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3.761

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4

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3

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5

$$$$
Vincristine Sulfate.cdx
csChFnd80/03021816112D

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>  <Formula> (603)
C46H58N4O14S

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>  <Item Name> (603)
Vincristine Sulfate

>  <Catalog Number> (603)
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>  <Synonyms> (603)
Leurocristine

>  <Target> (603)
Autophagy,Microtubule Associated

>  <Form> (603)
Sulfate

>  <URL> (603)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

>  <CAS Number> (603)
2068-78-2

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3.365

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8

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1

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10

$$$$
PF-543 .cdx
csChFnd80/03021816112D

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1713

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C27H31NO4S

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465.60434

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PF-543

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S7177

>  <Synonyms> (604)
N/A

>  <Target> (604)
S1P Receptor

>  <Form> (604)
Free Base

>  <URL> (604)
http://www.selleckchem.com/products/pf-543.html

>  <CAS Number> (604)
1415562-82-1

>  <ALogP> (604)
5.016

>  <HBA_Count> (604)
3

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1

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9

$$$$
AZD1208.cdx
csChFnd80/03021816112D

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1714

>  <Formula> (605)
C21H21N3O2S

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379.47534

>  <Item Name> (605)
AZD1208

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S7104

>  <Synonyms> (605)
N/A

>  <Target> (605)
Pim

>  <Form> (605)
Free Base

>  <URL> (605)
http://www.selleckchem.com/products/azd-1208.html

>  <CAS Number> (605)
1204144-28-4

>  <ALogP> (605)
3.283

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2

>  <HBD_Count> (605)
2

>  <Num_RotatableBonds> (605)
3

$$$$
INH1.cdx
csChFnd80/03021816112D

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1716

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C18H16N2OS

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308.39744

>  <Item Name> (606)
INH1

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N/A

>  <Target> (606)
Microtubule Associated

>  <Form> (606)
Free Base

>  <URL> (606)
http://www.selleckchem.com/products/inh1.html

>  <CAS Number> (606)
313553-47-8

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4.531

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2

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1

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3

$$$$
PTC-209 HBr.cdx
csChFnd80/03021816112D

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1717

>  <Formula> (607)
C17H14Br3N5OS

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>  <Item Name> (607)
PTC-209 HBr

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>  <Synonyms> (607)
N/A

>  <Target> (607)
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>  <URL> (607)
http://www.selleckchem.com/products/ptc-209-hbr.html

>  <CAS Number> (607)
1217022-63-3

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5.362

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4

$$$$
CX-6258 HCl .cdx
csChFnd80/03021816112D

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CX-6258 HCl

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N/A

>  <Target> (608)
Pim

>  <Form> (608)
Hydrochloride

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http://www.selleckchem.com/products/CX-6258.html

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1353859-00-3

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4.416

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3

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1

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3

$$$$
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>  <Mol_ID> (609)
1720

>  <Formula> (609)
C29H28N6O2

>  <MolWeight> (609)
492.57162

>  <Item Name> (609)
Tepotinib (EMD 1214063)

>  <Catalog Number> (609)
S7067

>  <Synonyms> (609)
N/A

>  <Target> (609)
c-Met

>  <Form> (609)
Free Base

>  <URL> (609)
http://www.selleckchem.com/products/emd-1214063.html

>  <CAS Number> (609)
1100598-32-0

>  <ALogP> (609)
3.629

>  <HBA_Count> (609)
5

>  <HBD_Count> (609)
0

>  <Num_RotatableBonds> (609)
7

$$$$
LDC000067.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (610)
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>  <Formula> (610)
C18H18N4O3S

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>  <Item Name> (610)
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>  <Target> (610)
CDK

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Free Base

>  <URL> (610)
http://www.selleckchem.com/products/ldc000067.html

>  <CAS Number> (610)
1073485-20-7

>  <ALogP> (610)
2.783

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5

>  <HBD_Count> (610)
2

>  <Num_RotatableBonds> (610)
6

$$$$
XMD8-92.cdx
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>  <Mol_ID> (611)
1723

>  <Formula> (611)
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>  <MolWeight> (611)
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>  <Item Name> (611)
XMD8-92

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>  <Synonyms> (611)
N/A

>  <Target> (611)
ERK

>  <Form> (611)
Free Base

>  <URL> (611)
http://www.selleckchem.com/products/xmd8-92.html

>  <CAS Number> (611)
1234480-50-2

>  <ALogP> (611)
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4

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2

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5

$$$$
INH6.cdx
csChFnd80/03021816112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.1326    5.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1849    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  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  7  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (612)
1726

>  <Formula> (612)
C19H18N2OS

>  <MolWeight> (612)
322.42402

>  <Item Name> (612)
INH6

>  <Catalog Number> (612)
S7494

>  <Synonyms> (612)
N/A

>  <Target> (612)
Microtubule Associated

>  <Form> (612)
Free Base

>  <URL> (612)
http://www.selleckchem.com/products/inh6.html

>  <CAS Number> (612)
1001753-24-7

>  <ALogP> (612)
5.017

>  <HBA_Count> (612)
2

>  <HBD_Count> (612)
1

>  <Num_RotatableBonds> (612)
3

$$$$
PI-1840.cdx
csChFnd80/03021816112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
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 23 15  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (613)
1728

>  <Formula> (613)
C22H26N4O3

>  <MolWeight> (613)
394.46684

>  <Item Name> (613)
PI-1840

>  <Catalog Number> (613)
S7462

>  <Synonyms> (613)
N/A

>  <Target> (613)
Proteasome

>  <Form> (613)
Free Base

>  <URL> (613)
http://www.selleckchem.com/products/pi-1840.html

>  <CAS Number> (613)
1401223-22-0

>  <ALogP> (613)
3.22

>  <HBA_Count> (613)
6

>  <HBD_Count> (613)
0

>  <Num_RotatableBonds> (613)
9

$$$$
MALT1 inhibitor.cdx
csChFnd80/03021816112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1326    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5219    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    7.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    8.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    9.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.5136   11.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17  7  1  0  0  0  0
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 24  6  1  0  0  0  0
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 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (614)
1731

>  <Formula> (614)
C19H17Cl3N4O3

>  <MolWeight> (614)
455.72228

>  <Item Name> (614)
MI-2 (MALT1 inhibitor)

>  <Catalog Number> (614)
S7429

>  <Synonyms> (614)
N/A

>  <Target> (614)
MALT

>  <Form> (614)
Free Base

>  <URL> (614)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

>  <CAS Number> (614)
1047953-91-2

>  <ALogP> (614)
4.653

>  <HBA_Count> (614)
5

>  <HBD_Count> (614)
1

>  <Num_RotatableBonds> (614)
8

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/03021816112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   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
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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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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    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (615)
1732

>  <Formula> (615)
C19H20F3IN2O5S

>  <MolWeight> (615)
572.3371796

>  <Item Name> (615)
Refametinib (RDEA119, Bay 86-9766)

>  <Catalog Number> (615)
S1089

>  <Synonyms> (615)
BAY 869766

>  <Target> (615)
MEK

>  <Form> (615)
Free Base

>  <URL> (615)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

>  <CAS Number> (615)
923032-37-5

>  <ALogP> (615)
2.827

>  <HBA_Count> (615)
3

>  <HBD_Count> (615)
4

>  <Num_RotatableBonds> (615)
9

$$$$
TAPI-1.cdx
csChFnd80/03021816112D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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PAK

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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (624)
1747

>  <Formula> (624)
C21H18Cl2N4OS

>  <MolWeight> (624)
445.36482

>  <Item Name> (624)
PD173955

>  <Catalog Number> (624)
S7269

>  <Synonyms> (624)
N/A

>  <Target> (624)
Bcr-Abl

>  <Form> (624)
Free Base

>  <URL> (624)
http://www.selleckchem.com/products/pd173955.html

>  <CAS Number> (624)
260415-63-2

>  <ALogP> (624)
4.854

>  <HBA_Count> (624)
3

>  <HBD_Count> (624)
1

>  <Num_RotatableBonds> (624)
4

$$$$
SB-3CT.cdx
csChFnd80/03021816112D

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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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   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (625)
1753

>  <Formula> (625)
C15H14O3S2

>  <MolWeight> (625)
306.39986

>  <Item Name> (625)
SB-3CT

>  <Catalog Number> (625)
S7430

>  <Synonyms> (625)
N/A

>  <Target> (625)
MMP

>  <Form> (625)
Free Base

>  <URL> (625)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (625)
292605-14-2

>  <ALogP> (625)
3.377

>  <HBA_Count> (625)
3

>  <HBD_Count> (625)
0

>  <Num_RotatableBonds> (625)
5

$$$$
Chloroambucil.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (626)
1755

>  <Formula> (626)
C14H19Cl2NO2

>  <MolWeight> (626)
304.21216

>  <Item Name> (626)
Chloroambucil

>  <Catalog Number> (626)
S4288

>  <Synonyms> (626)
Chlorambucil

>  <Target> (626)
DNA/RNA Synthesis

>  <Form> (626)
Free Base

>  <URL> (626)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (626)
305-03-3

>  <ALogP> (626)
3.899

>  <HBA_Count> (626)
1

>  <HBD_Count> (626)
0

>  <Num_RotatableBonds> (626)
9

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (627)
1757

>  <Formula> (627)
C16H21ClIN3O4S

>  <MolWeight> (627)
513.77811

>  <Item Name> (627)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (627)
S7332

>  <Synonyms> (627)
N/A

>  <Target> (627)
Rho

>  <Form> (627)
Free Base

>  <URL> (627)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (627)
1469337-91-4

>  <ALogP> (627)
1.17

>  <HBA_Count> (627)
4

>  <HBD_Count> (627)
2

>  <Num_RotatableBonds> (627)
7

$$$$
SH-4-54.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (628)
1758

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C29H27F5N2O5S

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610.592096

>  <Item Name> (628)
SH-4-54

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S7337

>  <Synonyms> (628)
N/A

>  <Target> (628)
STAT

>  <Form> (628)
Free Base

>  <URL> (628)
http://www.selleckchem.com/products/sh-4-54.html

>  <CAS Number> (628)
1456632-40-8

>  <ALogP> (628)
6.221

>  <HBA_Count> (628)
4

>  <HBD_Count> (628)
0

>  <Num_RotatableBonds> (628)
9

$$$$
WH-4-023.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (629)
1765

>  <Formula> (629)
C32H36N6O4

>  <MolWeight> (629)
568.66604

>  <Item Name> (629)
WH-4-023

>  <Catalog Number> (629)
S7565

>  <Synonyms> (629)
KIN001-112

>  <Target> (629)
Src

>  <Form> (629)
Free Base

>  <URL> (629)
http://www.selleckchem.com/products/wh-4-023.html

>  <CAS Number> (629)
837422-57-8

>  <ALogP> (629)
6.843

>  <HBA_Count> (629)
6

>  <HBD_Count> (629)
1

>  <Num_RotatableBonds> (629)
9

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (630)
1768

>  <Formula> (630)
C23H34N3Na2O10P

>  <MolWeight> (630)
589.483461

>  <Item Name> (630)
Phosphoramidon Disodium Salt

>  <Catalog Number> (630)
S7382

>  <Synonyms> (630)
N/A

>  <Target> (630)
Others

>  <Form> (630)
Disodium Salt

>  <URL> (630)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

>  <CAS Number> (630)
164204-38-0

>  <ALogP> (630)
0.472

>  <HBA_Count> (630)
4

>  <HBD_Count> (630)
6

>  <Num_RotatableBonds> (630)
11

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (631)
1771

>  <Formula> (631)
C19H17NO3

>  <MolWeight> (631)
307.34318

>  <Item Name> (631)
SF1670 (PTEN inhibitor)

>  <Catalog Number> (631)
S7310

>  <Synonyms> (631)
N/A

>  <Target> (631)
PTEN

>  <Form> (631)
Free Base

>  <URL> (631)
http://www.selleckchem.com/products/sf1670.html

>  <CAS Number> (631)
345630-40-2

>  <ALogP> (631)
3.475

>  <HBA_Count> (631)
3

>  <HBD_Count> (631)
1

>  <Num_RotatableBonds> (631)
2

$$$$
IM-12.cdx
csChFnd80/03021816112D

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  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  3 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
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 14 19  2  0  0  0  0
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  1 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
 21 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (632)
1772

>  <Formula> (632)
C22H20FN3O2

>  <MolWeight> (632)
377.4115032

>  <Item Name> (632)
IM-12

>  <Catalog Number> (632)
S7566

>  <Synonyms> (632)
N/A

>  <Target> (632)
GSK-3

>  <Form> (632)
Free Base

>  <URL> (632)
http://www.selleckchem.com/products/im-12.html

>  <CAS Number> (632)
1129669-05-1

>  <ALogP> (632)
3.074

>  <HBA_Count> (632)
2

>  <HBD_Count> (632)
2

>  <Num_RotatableBonds> (632)
5

$$$$
deltarasin.cdx
csChFnd80/03021816112D

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  1  2  2  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 45 46  2  0  0  0  0
 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (633)
1775

>  <Formula> (633)
C40H37N5O

>  <MolWeight> (633)
603.75468

>  <Item Name> (633)
Deltarasin

>  <Catalog Number> (633)
S7224

>  <Synonyms> (633)
N/A

>  <Target> (633)
PDE

>  <Form> (633)
Free Base

>  <URL> (633)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (633)
1440898-61-2

>  <ALogP> (633)
8.52

>  <HBA_Count> (633)
3

>  <HBD_Count> (633)
1

>  <Num_RotatableBonds> (633)
9

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/03021816112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
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 16  8  1  1  0  0  0
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M  END
>  <Mol_ID> (634)
1779

>  <Formula> (634)
C20H18FN5O2

>  <MolWeight> (634)
379.3876232

>  <Item Name> (634)
HSP990 (NVP-HSP990)

>  <Catalog Number> (634)
S7097

>  <Synonyms> (634)
N/A

>  <Target> (634)
HSP (e.g. HSP90)

>  <Form> (634)
Free Base

>  <URL> (634)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (634)
934343-74-5

>  <ALogP> (634)
2.669

>  <HBA_Count> (634)
5

>  <HBD_Count> (634)
2

>  <Num_RotatableBonds> (634)
3

$$$$
R-Ruxolitinib.cdx
csChFnd80/03021816112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
 14 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
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 15 13  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> (635)
1791

>  <Formula> (635)
C17H18N6

>  <MolWeight> (635)
306.36502

>  <Item Name> (635)
Ruxolitinib (INCB018424)

>  <Catalog Number> (635)
S1378

>  <Synonyms> (635)
N/A

>  <Target> (635)
JAK

>  <Form> (635)
Free Base

>  <URL> (635)
http://www.selleckchem.com/products/INCB18424.html

>  <CAS Number> (635)
941678-49-5

>  <ALogP> (635)
2.88

>  <HBA_Count> (635)
3

>  <HBD_Count> (635)
1

>  <Num_RotatableBonds> (635)
4

$$$$
Temsirolimus.cdx
csChFnd80/03021816112D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (636)
1792

>  <Formula> (636)
C56H87NO16

>  <MolWeight> (636)
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>  <Item Name> (636)
Temsirolimus (CCI-779, NSC 683864)

>  <Catalog Number> (636)
S1044

>  <Synonyms> (636)
N/A

>  <Target> (636)
mTOR

>  <Form> (636)
Free Base

>  <URL> (636)
http://www.selleckchem.com/products/Temsirolimus.html

>  <CAS Number> (636)
162635-04-3

>  <ALogP> (636)
6.039

>  <HBA_Count> (636)
12

>  <HBD_Count> (636)
3

>  <Num_RotatableBonds> (636)
11

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (637)
1793

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C15H22N2O3

>  <MolWeight> (637)
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>  <Item Name> (637)
Santacruzamate A (CAY10683)

>  <Catalog Number> (637)
S7595

>  <Synonyms> (637)
N/A

>  <Target> (637)
HDAC

>  <Form> (637)
Free Base

>  <URL> (637)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

>  <CAS Number> (637)
1477949-42-0

>  <ALogP> (637)
1.899

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3

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2

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9

$$$$
6H05.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (638)
1794

>  <Formula> (638)
C22H31ClF3N3O4S3

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6H05

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S7330

>  <Synonyms> (638)
N/A

>  <Target> (638)
Rho

>  <Form> (638)
triflouroacetate

>  <URL> (638)
http://www.selleckchem.com/products/6h05.html

>  <CAS Number> (638)
No

>  <ALogP> (638)
1.174

>  <HBA_Count> (638)
3

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1

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12

$$$$
ARQ 621.cdx
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Kinesin

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cAMP

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IDO

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$$$$
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M  END
>  <Mol_ID> (643)
1804

>  <Formula> (643)
C26H33FN4O3S

>  <MolWeight> (643)
500.6286232

>  <Item Name> (643)
LCL161

>  <Catalog Number> (643)
S7009

>  <Synonyms> (643)
N/A

>  <Target> (643)
IAP

>  <Form> (643)
Free Base

>  <URL> (643)
http://www.selleckchem.com/products/lcl161.html

>  <CAS Number> (643)
1005342-46-0

>  <ALogP> (643)
3.785

>  <HBA_Count> (643)
4

>  <HBD_Count> (643)
2

>  <Num_RotatableBonds> (643)
8

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (644)
1805

>  <Formula> (644)
C15H17ClIN3O3

>  <MolWeight> (644)
449.67125

>  <Item Name> (644)
K-Ras(G12C) inhibitor 12

>  <Catalog Number> (644)
S7331

>  <Synonyms> (644)
N/A

>  <Target> (644)
Rho

>  <Form> (644)
Free Base

>  <URL> (644)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

>  <CAS Number> (644)
1469337-95-8

>  <ALogP> (644)
1.819

>  <HBA_Count> (644)
2

>  <HBD_Count> (644)
2

>  <Num_RotatableBonds> (644)
4

$$$$
Tasquinimod .cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (645)
1806

>  <Formula> (645)
C20H17F3N2O4

>  <MolWeight> (645)
406.3551896

>  <Item Name> (645)
Tasquinimod

>  <Catalog Number> (645)
S7617

>  <Synonyms> (645)
ABR-215050

>  <Target> (645)
HDAC

>  <Form> (645)
Free Base

>  <URL> (645)
http://www.selleckchem.com/products/tasquinimod.html

>  <CAS Number> (645)
254964-60-8

>  <ALogP> (645)
2.797

>  <HBA_Count> (645)
3

>  <HBD_Count> (645)
1

>  <Num_RotatableBonds> (645)
4

$$$$
GNF5837.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (646)
1811

>  <Formula> (646)
C28H21F4N5O2

>  <MolWeight> (646)
535.4922528

>  <Item Name> (646)
GNF-5837

>  <Catalog Number> (646)
S7519

>  <Synonyms> (646)
N/A

>  <Target> (646)
Trk receptor

>  <Form> (646)
Free Base

>  <URL> (646)
http://www.selleckchem.com/products/gnf-5837.html

>  <CAS Number> (646)
1033769-28-6

>  <ALogP> (646)
5.993

>  <HBA_Count> (646)
2

>  <HBD_Count> (646)
5

>  <Num_RotatableBonds> (646)
6

$$$$
LY2874455.cdx
csChFnd80/03021816112D

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FGFR

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Bcl-2

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Histone Acetyltransferase

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hydrobromide salt

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1622921-15-6

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1830

>  <Formula> (655)
C27H35F2N7O3

>  <MolWeight> (655)
543.6087064

>  <Item Name> (655)
Ro3280

>  <Catalog Number> (655)
S7248

>  <Synonyms> (655)
Ro5203280

>  <Target> (655)
PLK

>  <Form> (655)
Free Base

>  <URL> (655)
http://www.selleckchem.com/products/ro3280.html

>  <CAS Number> (655)
1062243-51-9

>  <ALogP> (655)
3.245

>  <HBA_Count> (655)
5

>  <HBD_Count> (655)
2

>  <Num_RotatableBonds> (655)
6

$$$$
PJ34.cdx
csChFnd80/03021816112D

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  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
  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
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 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (656)
1831

>  <Formula> (656)
C17H18ClN3O2

>  <MolWeight> (656)
331.79672

>  <Item Name> (656)
PJ34 HCl

>  <Catalog Number> (656)
S7300

>  <Synonyms> (656)
N/A

>  <Target> (656)
PARP

>  <Form> (656)
Hydrochloride

>  <URL> (656)
http://www.selleckchem.com/products/pj34-hcl.html

>  <CAS Number> (656)
344458-15-7

>  <ALogP> (656)
1.811

>  <HBA_Count> (656)
2

>  <HBD_Count> (656)
2

>  <Num_RotatableBonds> (656)
3

$$$$
JNK Inhibitor IX.cdx
csChFnd80/03021816112D

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    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
    3.7564    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 24 20  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
>  <Mol_ID> (657)
1833

>  <Formula> (657)
C20H16N2OS

>  <MolWeight> (657)
332.41884

>  <Item Name> (657)
JNK inhibitor IX

>  <Catalog Number> (657)
S7508

>  <Synonyms> (657)
TCS JNK 5a

>  <Target> (657)
JNK

>  <Form> (657)
Free Base

>  <URL> (657)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

>  <CAS Number> (657)
312917-14-9

>  <ALogP> (657)
4.571

>  <HBA_Count> (657)
1

>  <HBD_Count> (657)
1

>  <Num_RotatableBonds> (657)
2

$$$$
Nutlin-3a.cdx
csChFnd80/03021816112D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    6.7693    9.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 21  1  0  0  0  0
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M  END
>  <Mol_ID> (658)
1834

>  <Formula> (658)
C30H30Cl2N4O4

>  <MolWeight> (658)
581.4896

>  <Item Name> (658)
Nutlin-3a

>  <Catalog Number> (658)
S8059

>  <Synonyms> (658)
(-)-Nutlin-3

>  <Target> (658)
Mdm2

>  <Form> (658)
Free Base

>  <URL> (658)
http://www.selleckchem.com/products/nutlin-3a.html

>  <CAS Number> (658)
675576-98-4

>  <ALogP> (658)
5.434

>  <HBA_Count> (658)
5

>  <HBD_Count> (658)
1

>  <Num_RotatableBonds> (658)
6

$$$$
Nutlin-3b.cdx
csChFnd80/03021816112D

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ALK

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Epigenetic Reader Domain

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M  END
>  <Mol_ID> (667)
1857

>  <Formula> (667)
C22H21N3O3S

>  <MolWeight> (667)
407.48544

>  <Item Name> (667)
ML141

>  <Catalog Number> (667)
S7686

>  <Synonyms> (667)
CID-2950007

>  <Target> (667)
Rho

>  <Form> (667)
Free Base

>  <URL> (667)
http://www.selleckchem.com/products/ml141.html

>  <CAS Number> (667)
71203-35-5

>  <ALogP> (667)
3.87

>  <HBA_Count> (667)
4

>  <HBD_Count> (667)
1

>  <Num_RotatableBonds> (667)
5

$$$$
BRD4770.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (668)
1858

>  <Formula> (668)
C25H23N3O3

>  <MolWeight> (668)
413.46842

>  <Item Name> (668)
BRD4770

>  <Catalog Number> (668)
S7591

>  <Synonyms> (668)
N/A

>  <Target> (668)
Histone Methyltransferase

>  <Form> (668)
Free Base

>  <URL> (668)
http://www.selleckchem.com/products/brd4770.html

>  <CAS Number> (668)
1374601-40-7

>  <ALogP> (668)
5.094

>  <HBA_Count> (668)
4

>  <HBD_Count> (668)
1

>  <Num_RotatableBonds> (668)
8

$$$$
PX-478 2HCl.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (669)
1859

>  <Formula> (669)
C13H20Cl4N2O3

>  <MolWeight> (669)
394.1215

>  <Item Name> (669)
PX-478 2HCl

>  <Catalog Number> (669)
S7612

>  <Synonyms> (669)
N/A

>  <Target> (669)
HIF

>  <Form> (669)
Dihydrochlorid

>  <URL> (669)
http://www.selleckchem.com/products/px-478-2hcl.html

>  <CAS Number> (669)
685898-44-6

>  <ALogP> (669)
-0.251

>  <HBA_Count> (669)
1

>  <HBD_Count> (669)
1

>  <Num_RotatableBonds> (669)
8

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (670)
1860

>  <Formula> (670)
C22H22O8

>  <MolWeight> (670)
414.40528

>  <Item Name> (670)
Picropodophyllin (PPP)

>  <Catalog Number> (670)
S7668

>  <Synonyms> (670)
AXL1717

>  <Target> (670)
IGF-1R

>  <Form> (670)
Free Base

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

>  <CAS Number> (670)
477-47-4

>  <ALogP> (670)
2.111

>  <HBA_Count> (670)
7

>  <HBD_Count> (670)
1

>  <Num_RotatableBonds> (670)
4

$$$$
YK-4-279.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (671)
1861

>  <Formula> (671)
C17H13Cl2NO4

>  <MolWeight> (671)
366.19542

>  <Item Name> (671)
YK-4-279

>  <Catalog Number> (671)
S7679

>  <Synonyms> (671)
N/A

>  <Target> (671)
DNA/RNA Synthesis

>  <Form> (671)
Free Base

>  <URL> (671)
http://www.selleckchem.com/products/yk-4-279.html

>  <CAS Number> (671)
1037184-44-3

>  <ALogP> (671)
2.946

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3

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1

>  <Num_RotatableBonds> (671)
4

$$$$
Reversine.cdx
csChFnd80/03021816112D

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PND-1186 (VS-4718)

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S7653

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SR-2156

>  <Target> (677)
FAK

>  <Form> (677)
Free Base

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http://www.selleckchem.com/products/pnd-1186-vs-4718.html

>  <CAS Number> (677)
1061353-68-1

>  <ALogP> (677)
4.302

>  <HBA_Count> (677)
4

>  <HBD_Count> (677)
3

>  <Num_RotatableBonds> (677)
8

$$$$
Defactinib.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (678)
1872

>  <Formula> (678)
C20H21F3N8O3S

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>  <Item Name> (678)
Defactinib (VS-6063, PF-04554878)

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S7654

>  <Synonyms> (678)
VS-6063, PF-04554878

>  <Target> (678)
FAK

>  <Form> (678)
Free Base

>  <URL> (678)
http://www.selleckchem.com/products/defactinib.html

>  <CAS Number> (678)
1073154-85-4

>  <ALogP> (678)
1.774

>  <HBA_Count> (678)
7

>  <HBD_Count> (678)
3

>  <Num_RotatableBonds> (678)
9

$$$$
MS436.cdx
csChFnd80/03021816112D

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1874

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C18H17N5O3S

>  <MolWeight> (679)
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S7305

>  <Synonyms> (679)
N/A

>  <Target> (679)
Epigenetic Reader Domain

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Free Base

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http://www.selleckchem.com/products/ms436.html

>  <CAS Number> (679)
1395084-25-9

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3.573

>  <HBA_Count> (679)
5

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3

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5

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/03021816112D

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Poziotinib (HM781-36B)

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S7358

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NOV120101

>  <Target> (680)
EGFR

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Free Base

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http://www.selleckchem.com/products/poziotinib-hm781-36b.html

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1092364-38-9

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C21H23N3O2

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ML324

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S7296

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N/A

>  <Target> (681)
Histone Demethylase

>  <Form> (681)
Free Base

>  <URL> (681)
http://www.selleckchem.com/products/ml324.html

>  <CAS Number> (681)
1222800-79-4

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2.701

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2

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2

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6

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4SC-202.cdx
csChFnd80/03021816112D

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N/A

>  <Target> (682)
HDAC

>  <Form> (682)
Free Base

>  <URL> (682)
http://www.selleckchem.com/products/4sc-202.html

>  <CAS Number> (682)
910462-43-0

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2.955

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4

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2

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6

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Angiogenesis

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Free Base

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1404456-53-6

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4.064

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OF-1.cdx
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Epigenetic Reader Domain

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FTI 277 HCl.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (685)
1887

>  <Formula> (685)
C22H30ClN3O3S2

>  <MolWeight> (685)
484.0749

>  <Item Name> (685)
FTI 277 HCl

>  <Catalog Number> (685)
S7465

>  <Synonyms> (685)
N/A

>  <Target> (685)
Transferase

>  <Form> (685)
hydrochloride salt

>  <URL> (685)
http://www.selleckchem.com/products/fti-277-hcl.html

>  <CAS Number> (685)
180977-34-8

>  <ALogP> (685)
2.897

>  <HBA_Count> (685)
3

>  <HBD_Count> (685)
3

>  <Num_RotatableBonds> (685)
12

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/03021816112D

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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (686)
1889

>  <Formula> (686)
C24H28Cl2N2O4

>  <MolWeight> (686)
479.39612

>  <Item Name> (686)
SBE 13 HCl

>  <Catalog Number> (686)
S7720

>  <Synonyms> (686)
N/A

>  <Target> (686)
PLK

>  <Form> (686)
Hydrochloride

>  <URL> (686)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <CAS Number> (686)
1052532-15-6

>  <ALogP> (686)
4.895

>  <HBA_Count> (686)
5

>  <HBD_Count> (686)
1

>  <Num_RotatableBonds> (686)
11

$$$$
SD208.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (687)
1891

>  <Formula> (687)
C17H10ClFN6

>  <MolWeight> (687)
352.7529032

>  <Item Name> (687)
SD-208

>  <Catalog Number> (687)
S7624

>  <Synonyms> (687)
N/A

>  <Target> (687)
TGF-beta/Smad

>  <Form> (687)
Free Base

>  <URL> (687)
http://www.selleckchem.com/products/sd-208.html

>  <CAS Number> (687)
627536-09-8

>  <ALogP> (687)
3.139

>  <HBA_Count> (687)
5

>  <HBD_Count> (687)
1

>  <Num_RotatableBonds> (687)
3

$$$$
LFM-A13.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (688)
1892

>  <Formula> (688)
C11H8Br2N2O2

>  <MolWeight> (688)
360.00142

>  <Item Name> (688)
LFM-A13

>  <Catalog Number> (688)
S7734

>  <Synonyms> (688)
N/A

>  <Target> (688)
BTK

>  <Form> (688)
Free Base

>  <URL> (688)
http://www.selleckchem.com/products/lfm-a13.html

>  <CAS Number> (688)
244240-24-2

>  <ALogP> (688)
2.645

>  <HBA_Count> (688)
1

>  <HBD_Count> (688)
2

>  <Num_RotatableBonds> (688)
2

$$$$
CCG-1423.cdx
csChFnd80/03021816112D

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Rho

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Free Base

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285986-88-1

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7

$$$$
LY2584702 tosylate.cdx
csChFnd80/03021816112D

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>  <Item Name> (690)
LY2584702 tosylate

>  <Catalog Number> (690)
S7704

>  <Synonyms> (690)
N/A

>  <Target> (690)
S6 Kinase

>  <Form> (690)
Tosylate

>  <URL> (690)
http://www.selleckchem.com/products/ly2584702-tosylate.html

>  <CAS Number> (690)
1082949-68-5

>  <ALogP> (690)
5.829

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4

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1

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5

$$$$
Dovitinib Lactate.cdx
csChFnd80/03021816112D

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>  <Formula> (691)
C24H27FN6O4

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>  <Item Name> (691)
Dovitinib (TKI258) Lactate

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N/A

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FLT3

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Lactate

>  <URL> (691)
http://www.selleckchem.com/products/dovitinib-tki258-lactate.html

>  <CAS Number> (691)
915769-50-5

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-1.646

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3

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$$$$
BLZ945.cdx
csChFnd80/03021816112D

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CSF-1R

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953769-46-5

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$$$$
LY2090314.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (697)
1913

>  <Formula> (697)
C22H27FN4O2

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>  <Item Name> (697)
Sunitinib

>  <Catalog Number> (697)
S7781

>  <Synonyms> (697)
SU11248

>  <Target> (697)
PDGFR

>  <Form> (697)
Free Base

>  <URL> (697)
http://www.selleckchem.com/products/sunitinib.html

>  <CAS Number> (697)
557795-19-4

>  <ALogP> (697)
2.997

>  <HBA_Count> (697)
2

>  <HBD_Count> (697)
3

>  <Num_RotatableBonds> (697)
7

$$$$
Elacridar.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (698)
1914

>  <Formula> (698)
C34H33N3O5

>  <MolWeight> (698)
563.64292

>  <Item Name> (698)
Elacridar (GF120918)

>  <Catalog Number> (698)
S7772

>  <Synonyms> (698)
N/A

>  <Target> (698)
P-gp

>  <Form> (698)
Free Base

>  <URL> (698)
http://www.selleckchem.com/products/elacridar-gf120918.html

>  <CAS Number> (698)
143664-11-3

>  <ALogP> (698)
5.742

>  <HBA_Count> (698)
5

>  <HBD_Count> (698)
2

>  <Num_RotatableBonds> (698)
8

$$$$
Erlotinib free Base.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (699)
1915

>  <Formula> (699)
C22H23N3O4

>  <MolWeight> (699)
393.43572

>  <Item Name> (699)
Erlotinib

>  <Catalog Number> (699)
S7786

>  <Synonyms> (699)
CP358774, NSC 718781

>  <Target> (699)
EGFR

>  <Form> (699)
Free Base

>  <URL> (699)
http://www.selleckchem.com/products/erlotinib.html

>  <CAS Number> (699)
183321-74-6

>  <ALogP> (699)
4.309

>  <HBA_Count> (699)
6

>  <HBD_Count> (699)
1

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10

$$$$
CL-387785.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (700)
1916

>  <Formula> (700)
C18H13BrN4O

>  <MolWeight> (700)
381.22602

>  <Item Name> (700)
CL-387785 (EKI-785)

>  <Catalog Number> (700)
S7557

>  <Synonyms> (700)
N/A

>  <Target> (700)
EGFR

>  <Form> (700)
Free Base

>  <URL> (700)
http://www.selleckchem.com/products/cl-387785-eki-785.html

>  <CAS Number> (700)
194423-06-8

>  <ALogP> (700)
4.568

>  <HBA_Count> (700)
3

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2

>  <Num_RotatableBonds> (700)
4

$$$$
PF-2341066.cdx
csChFnd80/03021816112D

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>  <Item Name> (701)
Crizotinib (PF-02341066)

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>  <Synonyms> (701)
N/A

>  <Target> (701)
c-Met, ALK

>  <Form> (701)
Free Base

>  <URL> (701)
http://www.selleckchem.com/products/PF-2341066.html

>  <CAS Number> (701)
877399-52-5, 877399-53-6 (acetate)

>  <ALogP> (701)
3.693

>  <HBA_Count> (701)
3

>  <HBD_Count> (701)
2

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5

$$$$
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csChFnd80/03021816112D

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>  <Mol_ID> (702)
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>  <Formula> (702)
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>  <Item Name> (702)
MI-773 (SAR405838)

>  <Catalog Number> (702)
S7649

>  <Synonyms> (702)
N/A

>  <Target> (702)
Mdm2

>  <Form> (702)
Free Base

>  <URL> (702)
http://www.selleckchem.com/products/mi-773-sar405838.html

>  <CAS Number> (702)
1303607-60-4

>  <ALogP> (702)
4.856

>  <HBA_Count> (702)
2

>  <HBD_Count> (702)
4

>  <Num_RotatableBonds> (702)
5

$$$$
STF-083010.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (703)
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>  <Formula> (703)
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>  <MolWeight> (703)
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>  <Item Name> (703)
STF-083010

>  <Catalog Number> (703)
S7771

>  <Synonyms> (703)
N/A

>  <Target> (703)
Others

>  <Form> (703)
Free Base

>  <URL> (703)
http://www.selleckchem.com/products/stf-083010.html

>  <CAS Number> (703)
307543-71-1

>  <ALogP> (703)
3.454

>  <HBA_Count> (703)
3

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1

>  <Num_RotatableBonds> (703)
3

$$$$
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csChFnd80/03021816112D

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>  <Mol_ID> (704)
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Ro-3306

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S7747

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N/A

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CDK

>  <Form> (705)
Free Base

>  <URL> (705)
http://www.selleckchem.com/products/ro-3306.html

>  <CAS Number> (705)
872573-93-8

>  <ALogP> (705)
3.712

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3

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1

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4

$$$$
BRD73954.cdx
csChFnd80/03021816112D

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1926

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C16H16N2O3

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BRD73954

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S7726

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N/A

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HDAC

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Free Base

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http://www.selleckchem.com/products/brd73954.html

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1440209-96-0

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1.957

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2

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2

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5

$$$$
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csChFnd80/03021816112D

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EGFR

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850140-73-7

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0.96

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9

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12

$$$$
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M  CFW   7 BOND_GSTEREO 4
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M  END
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IAP

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 Trifluoroacetic acid salt

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N/A

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Akt

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1047644-62-1

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PI3K

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 29 30  1  0  0  0  0
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 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (711)
1933

>  <Formula> (711)
C26H24F3N7O3S

>  <MolWeight> (711)
571.5740696

>  <Item Name> (711)
CB-839

>  <Catalog Number> (711)
S7655

>  <Synonyms> (711)
N/A

>  <Target> (711)
Glutaminase

>  <Form> (711)
Free Base

>  <URL> (711)
http://www.selleckchem.com/products/cb-839.html

>  <CAS Number> (711)
1439399-58-2

>  <ALogP> (711)
5.597

>  <HBA_Count> (711)
8

>  <HBD_Count> (711)
2

>  <Num_RotatableBonds> (711)
13

$$$$
LDN-214117.cdx
csChFnd80/03021816112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    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
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  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14  8  1  0  0  0  0
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 19  7  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 20  1  0  0  0  0
 13 26  1  0  0  0  0
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 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (712)
1934

>  <Formula> (712)
C25H29N3O3

>  <MolWeight> (712)
419.51606

>  <Item Name> (712)
LDN-214117

>  <Catalog Number> (712)
S7627

>  <Synonyms> (712)
N/A

>  <Target> (712)
TGF-beta/Smad

>  <Form> (712)
Free Base

>  <URL> (712)
http://www.selleckchem.com/products/ldn-214117.html

>  <CAS Number> (712)
1627503-67-6

>  <ALogP> (712)
3.533

>  <HBA_Count> (712)
4

>  <HBD_Count> (712)
1

>  <Num_RotatableBonds> (712)
6

$$$$
Purvalanol A.cdx
csChFnd80/03021816112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (713)
1936

>  <Formula> (713)
C19H25ClN6O

>  <MolWeight> (713)
388.8944

>  <Item Name> (713)
Purvalanol A

>  <Catalog Number> (713)
S7793

>  <Synonyms> (713)
N/A

>  <Target> (713)
CDK

>  <Form> (713)
Free Base

>  <URL> (713)
http://www.selleckchem.com/products/purvalanol-a.html

>  <CAS Number> (713)
212844-53-6

>  <ALogP> (713)
4.462

>  <HBA_Count> (713)
3

>  <HBD_Count> (713)
3

>  <Num_RotatableBonds> (713)
7

$$$$
AZD2932.cdx
csChFnd80/03021816112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    4.9077    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
  1 11  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (714)
1937

>  <Formula> (714)
C24H25N5O4

>  <MolWeight> (714)
447.4864

>  <Item Name> (714)
AZD2932

>  <Catalog Number> (714)
S7003

>  <Synonyms> (714)
N/A

>  <Target> (714)
PDGFR

>  <Form> (714)
Free Base

>  <URL> (714)
http://www.selleckchem.com/products/azd2932.html

>  <CAS Number> (714)
883986-34-3

>  <ALogP> (714)
3.65

>  <HBA_Count> (714)
7

>  <HBD_Count> (714)
1

>  <Num_RotatableBonds> (714)
8

$$$$
MHY1485.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (715)
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MHY1485

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N/A

>  <Target> (715)
mTOR

>  <Form> (715)
Free Base

>  <URL> (715)
http://www.selleckchem.com/products/mhy1485.html

>  <CAS Number> (715)
326914-06-1

>  <ALogP> (715)
2.653

>  <HBA_Count> (715)
5

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1

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5

$$$$
ERK5-IN-1.cdx
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M  END
>  <Mol_ID> (716)
1942

>  <Formula> (716)
C36H46N8O3

>  <MolWeight> (716)
638.80224

>  <Item Name> (716)
ERK5-IN-1

>  <Catalog Number> (716)
S7334

>  <Synonyms> (716)
N/A

>  <Target> (716)
ERK

>  <Form> (716)
Free Base

>  <URL> (716)
http://www.selleckchem.com/products/erk5-in-1.html

>  <CAS Number> (716)
1435488-37-1

>  <ALogP> (716)
4.794

>  <HBA_Count> (716)
5

>  <HBD_Count> (716)
1

>  <Num_RotatableBonds> (716)
7

$$$$
SU6656.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (717)
1943

>  <Formula> (717)
C19H21N3O3S

>  <MolWeight> (717)
371.45334

>  <Item Name> (717)
SU6656

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S7774

>  <Synonyms> (717)
N/A

>  <Target> (717)
Src

>  <Form> (717)
Free Base

>  <URL> (717)
http://www.selleckchem.com/products/su6656.html

>  <CAS Number> (717)
330161-87-0

>  <ALogP> (717)
2.616

>  <HBA_Count> (717)
3

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2

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3

$$$$
KNK437.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (718)
1945

>  <Formula> (718)
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245.23074

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S7750

>  <Synonyms> (718)
N/A

>  <Target> (718)
HSP (e.g. HSP90)

>  <Form> (718)
Free Base

>  <URL> (718)
http://www.selleckchem.com/products/knk437.html

>  <CAS Number> (718)
218924-25-5

>  <ALogP> (718)
1.22

>  <HBA_Count> (718)
4

>  <HBD_Count> (718)
0

>  <Num_RotatableBonds> (718)
1

$$$$
cyclo(RGDfK).cdx
csChFnd80/03021816112D

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Integrin

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triflouroacetate

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161552-03-0

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Free Base

>  <URL> (720)
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301836-43-1

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4

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M  END
>  <Mol_ID> (722)
1949

>  <Formula> (722)
C16H18Cl3N5O2

>  <MolWeight> (722)
418.70542

>  <Item Name> (722)
AT7519 HCl

>  <Catalog Number> (722)
S7808

>  <Synonyms> (722)
N/A

>  <Target> (722)
CDK

>  <Form> (722)
Hydrochloride

>  <URL> (722)
http://www.selleckchem.com/products/at7519-hcl.html

>  <CAS Number> (722)
902135-91-5

>  <ALogP> (722)
1.98

>  <HBA_Count> (722)
3

>  <HBD_Count> (722)
4

>  <Num_RotatableBonds> (722)
4

$$$$
VER155008.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (723)
1950

>  <Formula> (723)
C25H23Cl2N7O4

>  <MolWeight> (723)
556.40062

>  <Item Name> (723)
VER155008

>  <Catalog Number> (723)
S7751

>  <Synonyms> (723)
C07

>  <Target> (723)
HSP (e.g. HSP90)

>  <Form> (723)
Free Base

>  <URL> (723)
http://www.selleckchem.com/products/ver155008.html

>  <CAS Number> (723)
1134156-31-2

>  <ALogP> (723)
3.253

>  <HBA_Count> (723)
5

>  <HBD_Count> (723)
4

>  <Num_RotatableBonds> (723)
8

$$$$
ARRY-614.cdx
csChFnd80/03021816112D

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 23 40  2  0  0  0  0
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M  END
>  <Mol_ID> (724)
1951

>  <Formula> (724)
C31H33FN6O3

>  <MolWeight> (724)
556.6305232

>  <Item Name> (724)
Pexmetinib (ARRY-614)

>  <Catalog Number> (724)
S7799

>  <Synonyms> (724)
N/A

>  <Target> (724)
p38 MAPK

>  <Form> (724)
Free Base

>  <URL> (724)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

>  <CAS Number> (724)
945614-12-0

>  <ALogP> (724)
6.271

>  <HBA_Count> (724)
4

>  <HBD_Count> (724)
3

>  <Num_RotatableBonds> (724)
9

$$$$
GSK J1.cdx
csChFnd80/03021816112D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
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 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
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (725)
1952

>  <Formula> (725)
C22H23N5O2

>  <MolWeight> (725)
389.45032

>  <Item Name> (725)
GSK J1

>  <Catalog Number> (725)
S7581

>  <Synonyms> (725)
N/A

>  <Target> (725)
Histone Demethylase

>  <Form> (725)
Free Base

>  <URL> (725)
http://www.selleckchem.com/products/gsk-j1.html

>  <CAS Number> (725)
1373422-53-7

>  <ALogP> (725)
3.707

>  <HBA_Count> (725)
4

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1

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6

$$$$
BG45.cdx
csChFnd80/03021816112D

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1954

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BG45

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N/A

>  <Target> (726)
HDAC

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Free Base

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http://www.selleckchem.com/products/bg45.html

>  <CAS Number> (726)
926259-99-6

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-0.005

>  <HBA_Count> (726)
3

>  <HBD_Count> (726)
2

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2

$$$$
HTH-01-015.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (727)
1955

>  <Formula> (727)
C26H28N8O

>  <MolWeight> (727)
468.55352

>  <Item Name> (727)
HTH-01-015

>  <Catalog Number> (727)
S7318

>  <Synonyms> (727)
N/A

>  <Target> (727)
AMPK

>  <Form> (727)
Free Base

>  <URL> (727)
http://www.selleckchem.com/products/hth-01-015.html

>  <CAS Number> (727)
1613724-42-7

>  <ALogP> (727)
2.993

>  <HBA_Count> (727)
4

>  <HBD_Count> (727)
2

>  <Num_RotatableBonds> (727)
3

$$$$
PLX3397.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (728)
1956

>  <Formula> (728)
C20H15ClF3N5

>  <MolWeight> (728)
417.8148096

>  <Item Name> (728)
Pexidartinib (PLX3397)

>  <Catalog Number> (728)
S7818

>  <Synonyms> (728)
N/A

>  <Target> (728)
CSF-1R

>  <Form> (728)
Free Base

>  <URL> (728)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

>  <CAS Number> (728)
1029044-16-3

>  <ALogP> (728)
4.811

>  <HBA_Count> (728)
3

>  <HBD_Count> (728)
2

>  <Num_RotatableBonds> (728)
6

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (729)
1957

>  <Formula> (729)
C21H21F3IN3O2

>  <MolWeight> (729)
531.3100196

>  <Item Name> (729)
Cobimetinib (GDC-0973, RG7420)

>  <Catalog Number> (729)
S8041

>  <Synonyms> (729)
XL518

>  <Target> (729)
MEK

>  <Form> (729)
Free Base

>  <URL> (729)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

>  <CAS Number> (729)
934660-93-2

>  <ALogP> (729)
3.701

>  <HBA_Count> (729)
1

>  <HBD_Count> (729)
2

>  <Num_RotatableBonds> (729)
4

$$$$
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csChFnd80/03021816112D

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M  END
>  <Mol_ID> (730)
1958

>  <Formula> (730)
C21H22Cl2N4O2

>  <MolWeight> (730)
433.33098

>  <Item Name> (730)
Ulixertinib (BVD-523, VRT752271)

>  <Catalog Number> (730)
S7854

>  <Synonyms> (730)
N/A

>  <Target> (730)
ERK

>  <Form> (730)
Free Base

>  <URL> (730)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

>  <CAS Number> (730)
869886-67-9

>  <ALogP> (730)
4.266

>  <HBA_Count> (730)
2

>  <HBD_Count> (730)
4

>  <Num_RotatableBonds> (730)
7

$$$$
BPTES.cdx
csChFnd80/03021816112D

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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
M  END
>  <Mol_ID> (731)
1960

>  <Formula> (731)
C24H24N6O2S3

>  <MolWeight> (731)
524.68136

>  <Item Name> (731)
BPTES

>  <Catalog Number> (731)
S7753

>  <Synonyms> (731)
N/A

>  <Target> (731)
Glutaminase

>  <Form> (731)
Free Base

>  <URL> (731)
http://www.selleckchem.com/products/bptes.html

>  <CAS Number> (731)
314045-39-1

>  <ALogP> (731)
3.432

>  <HBA_Count> (731)
6

>  <HBD_Count> (731)
2

>  <Num_RotatableBonds> (731)
12

$$$$
Licochalcone A.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (732)
1961

>  <Formula> (732)
C21H22O4

>  <MolWeight> (732)
338.39698

>  <Item Name> (732)
Licochalcone A

>  <Catalog Number> (732)
S7828

>  <Synonyms> (732)
N/A

>  <Target> (732)
Estrogen/progestogen Receptor

>  <Form> (732)
Free Base

>  <URL> (732)
http://www.selleckchem.com/products/licochalcone-a.html

>  <CAS Number> (732)
58749-22-7

>  <ALogP> (732)
4.667

>  <HBA_Count> (732)
2

>  <HBD_Count> (732)
2

>  <Num_RotatableBonds> (732)
6

$$$$
Endoxifen HCl.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (733)
1964

>  <Formula> (733)
C25H28ClNO2

>  <MolWeight> (733)
409.94832

>  <Item Name> (733)
Endoxifen HCl

>  <Catalog Number> (733)
S7839

>  <Synonyms> (733)
N/A

>  <Target> (733)
Estrogen/progestogen Receptor

>  <Form> (733)
Hydrochloride

>  <URL> (733)
http://www.selleckchem.com/products/endoxifen-hcl.html

>  <CAS Number> (733)
1032008-74-4

>  <ALogP> (733)
5.923

>  <HBA_Count> (733)
1

>  <HBD_Count> (733)
2

>  <Num_RotatableBonds> (733)
8

$$$$
CPI-169.cdx
csChFnd80/03021816112D

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N/A

>  <Target> (734)
Histone Methyltransferase

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Free Base

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http://www.selleckchem.com/products/cpi-169.html

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1450655-76-1

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1.74

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SC79.cdx
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SC79

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>  <Synonyms> (735)
N/A

>  <Target> (735)
Akt

>  <Form> (735)
Free Base

>  <URL> (735)
http://www.selleckchem.com/products/sc79.html

>  <CAS Number> (735)
305834-79-1

>  <ALogP> (735)
2.427

>  <HBA_Count> (735)
5

>  <HBD_Count> (735)
1

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7

$$$$
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csChFnd80/03021816112D

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>  <Item Name> (736)
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>  <Synonyms> (736)
N/A

>  <Target> (736)
MEK

>  <Form> (736)
Free Base

>  <URL> (736)
http://www.selleckchem.com/products/bi-847325.html

>  <CAS Number> (736)
1207293-36-4

>  <ALogP> (736)
4.041

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2

>  <HBD_Count> (736)
3

>  <Num_RotatableBonds> (736)
8

$$$$
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>  <Mol_ID> (737)
1968

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>  <Synonyms> (737)
N/A

>  <Target> (737)
EGFR

>  <Form> (737)
Free Base

>  <URL> (737)
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>  <CAS Number> (737)
1421373-98-9

>  <ALogP> (737)
4.465

>  <HBA_Count> (737)
4

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3

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10

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Xanthohumol.cdx
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    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (738)
1969

>  <Formula> (738)
C21H22O5

>  <MolWeight> (738)
354.39638

>  <Item Name> (738)
Xanthohumol

>  <Catalog Number> (738)
S7889

>  <Synonyms> (738)
N/A

>  <Target> (738)
COX

>  <Form> (738)
Free Base

>  <URL> (738)
http://www.selleckchem.com/products/xanthohumol.html

>  <CAS Number> (738)
6754-58-1

>  <ALogP> (738)
4.816

>  <HBA_Count> (738)
2

>  <HBD_Count> (738)
3

>  <Num_RotatableBonds> (738)
6

$$$$
AMI-1.cdx
csChFnd80/03021816112D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7406    7.6879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4399    9.4083    0.0000 Na  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 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
 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
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 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
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 12 35  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (739)
1977

>  <Formula> (739)
C21H14N2Na2O9S2

>  <MolWeight> (739)
548.4534

>  <Item Name> (739)
AMI-1

>  <Catalog Number> (739)
S7884

>  <Synonyms> (739)
N/A

>  <Target> (739)
Histone Methyltransferase

>  <Form> (739)
disodium salt

>  <URL> (739)
http://www.selleckchem.com/products/ami-1.html

>  <CAS Number> (739)
20324-87-2

>  <ALogP> (739)
2.703

>  <HBA_Count> (739)
3

>  <HBD_Count> (739)
4

>  <Num_RotatableBonds> (739)
6

$$$$
GDC0623.cdx
csChFnd80/03021816112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0057    4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8286    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  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
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 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  2 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (740)
1978

>  <Formula> (740)
C16H14FIN4O3

>  <MolWeight> (740)
456.2102332

>  <Item Name> (740)
GDC-0623

>  <Catalog Number> (740)
S7553

>  <Synonyms> (740)
G-868

>  <Target> (740)
MEK

>  <Form> (740)
Free Base

>  <URL> (740)
http://www.selleckchem.com/products/gdc-0623.html

>  <CAS Number> (740)
1168091-68-6

>  <ALogP> (740)
2.284

>  <HBA_Count> (740)
3

>  <HBD_Count> (740)
3

>  <Num_RotatableBonds> (740)
6

$$$$
G007-LK.cdx
csChFnd80/03021816112D

 37 41  0  0  0  0  0  0  0  0999 V2000
   12.6080    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4358    0.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9592    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9592    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7485    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3287    4.4981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.2386    1.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5717    2.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  3  0  0  0  0
  6 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  6  1  0  0  0  0
 27 28  1  0  0  0  0
  7 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  7  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (741)
1979

>  <Formula> (741)
C25H16ClN7O3S

>  <MolWeight> (741)
529.95764

>  <Item Name> (741)
G007-LK

>  <Catalog Number> (741)
S7239

>  <Synonyms> (741)
N/A

>  <Target> (741)
PARP

>  <Form> (741)
Free Base

>  <URL> (741)
http://www.selleckchem.com/products/g007-lk.html

>  <CAS Number> (741)
1380672-07-0

>  <ALogP> (741)
4.347

>  <HBA_Count> (741)
8

>  <HBD_Count> (741)
0

>  <Num_RotatableBonds> (741)
6

$$$$
PF-4989216.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (742)
1980

>  <Formula> (742)
C18H13FN6OS

>  <MolWeight> (742)
380.3988232

>  <Item Name> (742)
PF-4989216

>  <Catalog Number> (742)
S7675

>  <Synonyms> (742)
N/A

>  <Target> (742)
PI3K

>  <Form> (742)
Free Base

>  <URL> (742)
http://www.selleckchem.com/products/pf-4989216.html

>  <CAS Number> (742)
1276553-09-3

>  <ALogP> (742)
2.924

>  <HBA_Count> (742)
3

>  <HBD_Count> (742)
1

>  <Num_RotatableBonds> (742)
3

$$$$
AZD8186.cdx
csChFnd80/03021816112D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (743)
1981

>  <Formula> (743)
C24H25F2N3O4

>  <MolWeight> (743)
457.4698064

>  <Item Name> (743)
AZD8186

>  <Catalog Number> (743)
S7694

>  <Synonyms> (743)
N/A

>  <Target> (743)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (743)
Free Base

>  <URL> (743)
http://www.selleckchem.com/products/azd8186.html

>  <CAS Number> (743)
1627494-13-6

>  <ALogP> (743)
3.418

>  <HBA_Count> (743)
4

>  <HBD_Count> (743)
1

>  <Num_RotatableBonds> (743)
5

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (744)
1990

>  <Formula> (744)
C11H13BrFN7O4S

>  <MolWeight> (744)
438.2328232

>  <Item Name> (744)
Epacadostat (INCB024360)

>  <Catalog Number> (744)
S7910

>  <Synonyms> (744)
N/A

>  <Target> (744)
IDO

>  <Form> (744)
Free Base

>  <URL> (744)
http://www.selleckchem.com/products/epacadostat-incb024360.html

>  <CAS Number> (744)
1204669-58-8

>  <ALogP> (744)
0.378

>  <HBA_Count> (744)
6

>  <HBD_Count> (744)
4

>  <Num_RotatableBonds> (744)
8

$$$$
TH287.cdx
csChFnd80/03021816112D

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 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (745)
1992

>  <Formula> (745)
C11H10Cl2N4

>  <MolWeight> (745)
269.1299

>  <Item Name> (745)
TH287

>  <Catalog Number> (745)
S7631

>  <Synonyms> (745)
N/A

>  <Target> (745)
MTH1

>  <Form> (745)
Free Base

>  <URL> (745)
http://www.selleckchem.com/products/th287.html

>  <CAS Number> (745)
1609960-30-6

>  <ALogP> (745)
3.449

>  <HBA_Count> (745)
2

>  <HBD_Count> (745)
2

>  <Num_RotatableBonds> (745)
2

$$$$
GSK503.cdx
csChFnd80/03021816112D

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   13.3284    9.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   13.2879    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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M  END
>  <Mol_ID> (746)
1994

>  <Formula> (746)
C31H38N6O2

>  <MolWeight> (746)
526.67242

>  <Item Name> (746)
GSK503

>  <Catalog Number> (746)
S7804

>  <Synonyms> (746)
N/A

>  <Target> (746)
Histone Methyltransferase

>  <Form> (746)
Free Base

>  <URL> (746)
http://www.selleckchem.com/products/gsk503.html

>  <CAS Number> (746)
1346572-63-1

>  <ALogP> (746)
4.126

>  <HBA_Count> (746)
3

>  <HBD_Count> (746)
2

>  <Num_RotatableBonds> (746)
6

$$$$
Oltipraz.cdx
csChFnd80/03021816112D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    5.0354    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (747)
1995

>  <Formula> (747)
C8H6N2S3

>  <MolWeight> (747)
226.34164

>  <Item Name> (747)
Oltipraz

>  <Catalog Number> (747)
S7864

>  <Synonyms> (747)
N/A

>  <Target> (747)
Nrf2

>  <Form> (747)
Free Base

>  <URL> (747)
http://www.selleckchem.com/products/oltipraz.html

>  <CAS Number> (747)
64224-21-1

>  <ALogP> (747)
2.225

>  <HBA_Count> (747)
2

>  <HBD_Count> (747)
0

>  <Num_RotatableBonds> (747)
1

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/03021816112D

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 13  3  1  0  0  0  0
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 17 11  1  0  0  0  0
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 10 29  1  1  0  0  0
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 16 31  1  6  0  0  0
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 13 40  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (748)
1998

>  <Formula> (748)
C26H44NNaO6S

>  <MolWeight> (748)
521.68543

>  <Item Name> (748)
Sodium Tauroursodeoxycholate (TUDC)

>  <Catalog Number> (748)
S7896

>  <Synonyms> (748)
N/A

>  <Target> (748)
Antifection

>  <Form> (748)
sodium salt

>  <URL> (748)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

>  <CAS Number> (748)
35807-85-3

>  <ALogP> (748)
3.088

>  <HBA_Count> (748)
2

>  <HBD_Count> (748)
3

>  <Num_RotatableBonds> (748)
8

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/03021816112D

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    6.2318    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (749)
1999

>  <Formula> (749)
C24H28N8O2

>  <MolWeight> (749)
460.53152

>  <Item Name> (749)
GDC-0032

>  <Catalog Number> (749)
S7103

>  <Synonyms> (749)
RG7604

>  <Target> (749)
PI3K

>  <Form> (749)
Free Base

>  <URL> (749)
http://www.selleckchem.com/products/gdc-0032.html

>  <CAS Number> (749)
1282512-48-4

>  <ALogP> (749)
2.47

>  <HBA_Count> (749)
6

>  <HBD_Count> (749)
1

>  <Num_RotatableBonds> (749)
5

$$$$
ONO-4059.cdx
csChFnd80/03021816112D

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  8 34  2  0  0  0  0
M  END
>  <Mol_ID> (750)
2001

>  <Formula> (750)
C25H24N6O3

>  <MolWeight> (750)
456.49646

>  <Item Name> (750)
ONO-4059

>  <Catalog Number> (750)
S7877

>  <Synonyms> (750)
ONO-WG-307

>  <Target> (750)
BTK

>  <Form> (750)
Free Base

>  <URL> (750)
http://www.selleckchem.com/products/ono-4059.html

>  <CAS Number> (750)
1351635-67-0

>  <ALogP> (750)
3.38

>  <HBA_Count> (750)
5

>  <HBD_Count> (750)
1

>  <Num_RotatableBonds> (750)
5

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/03021816112D

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  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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  7 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (751)
2008

>  <Formula> (751)
C25H29N3O3

>  <MolWeight> (751)
419.51606

>  <Item Name> (751)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Catalog Number> (751)
S7912

>  <Synonyms> (751)
N/A

>  <Target> (751)
PD-1/PD-L1

>  <Form> (751)
Free Base

>  <URL> (751)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

>  <CAS Number> (751)
1675203-84-5

>  <ALogP> (751)
4.043

>  <HBA_Count> (751)
4

>  <HBD_Count> (751)
2

>  <Num_RotatableBonds> (751)
10

$$$$
GSK2801.cdx
csChFnd80/03021816112D

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    4.8413    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8045    0.0000 N   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (752)
2010

>  <Formula> (752)
C20H21NO4S

>  <MolWeight> (752)
371.45004

>  <Item Name> (752)
GSK2801

>  <Catalog Number> (752)
S7231

>  <Synonyms> (752)
N/A

>  <Target> (752)
Epigenetic Reader Domain

>  <Form> (752)
Free Base

>  <URL> (752)
http://www.selleckchem.com/products/gsk2801.html

>  <CAS Number> (752)
1619994-68-1

>  <ALogP> (752)
3.594

>  <HBA_Count> (752)
4

>  <HBD_Count> (752)
0

>  <Num_RotatableBonds> (752)
6

$$$$
MCB-613.cdx
csChFnd80/03021816112D

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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
  1  8  2  0  0  0  0
  5  9  2  0  0  0  0
  8 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
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 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
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 21 10  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (753)
2012

>  <Formula> (753)
C20H20N2O

>  <MolWeight> (753)
304.3856

>  <Item Name> (753)
MCB-613

>  <Catalog Number> (753)
S7913

>  <Synonyms> (753)
N/A

>  <Target> (753)
Others

>  <Form> (753)
Free Base

>  <URL> (753)
http://www.selleckchem.com/products/mcb-613.html

>  <CAS Number> (753)
1162656-22-5

>  <ALogP> (753)
3.544

>  <HBA_Count> (753)
3

>  <HBD_Count> (753)
0

>  <Num_RotatableBonds> (753)
3

$$$$
AZD6738.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (754)
2014

>  <Formula> (754)
C20H24N6O2S

>  <MolWeight> (754)
412.50856

>  <Item Name> (754)
AZD6738

>  <Catalog Number> (754)
S7693

>  <Synonyms> (754)
N/A

>  <Target> (754)
ATM/ATR

>  <Form> (754)
Free Base

>  <URL> (754)
http://www.selleckchem.com/products/azd6738.html

>  <CAS Number> (754)
1352226-88-0

>  <ALogP> (754)
2.427

>  <HBA_Count> (754)
5

>  <HBD_Count> (754)
1

>  <Num_RotatableBonds> (754)
4

$$$$
DDR1-IN-1.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (755)
2016

>  <Formula> (755)
C30H31F3N4O3

>  <MolWeight> (755)
552.5873496

>  <Item Name> (755)
DDR1-IN-1

>  <Catalog Number> (755)
S7498

>  <Synonyms> (755)
N/A

>  <Target> (755)
Others

>  <Form> (755)
Free Base

>  <URL> (755)
http://www.selleckchem.com/products/ddr1-in-1.html

>  <CAS Number> (755)
1449685-96-4

>  <ALogP> (755)
4.972

>  <HBA_Count> (755)
3

>  <HBD_Count> (755)
2

>  <Num_RotatableBonds> (755)
8

$$$$
SU5402.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (756)
2017

>  <Formula> (756)
C17H16N2O3

>  <MolWeight> (756)
296.32054

>  <Item Name> (756)
SU5402

>  <Catalog Number> (756)
S7667

>  <Synonyms> (756)
N/A

>  <Target> (756)
VEGFR

>  <Form> (756)
Free Base

>  <URL> (756)
http://www.selleckchem.com/products/su5402.html

>  <CAS Number> (756)
215543-92-3

>  <ALogP> (756)
2.723

>  <HBA_Count> (756)
2

>  <HBD_Count> (756)
2

>  <Num_RotatableBonds> (756)
4

$$$$
UNC2025.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (757)
2020

>  <Formula> (757)
C28H41ClN6O

>  <MolWeight> (757)
513.11774

>  <Item Name> (757)
UNC-2025

>  <Catalog Number> (757)
S7576

>  <Synonyms> (757)
N/A

>  <Target> (757)
TAM Receptor

>  <Form> (757)
hydrochloride salt

>  <URL> (757)
http://www.selleckchem.com/products/unc-2025.html

>  <CAS Number> (757)
1429881-91-3

>  <ALogP> (757)
4.96

>  <HBA_Count> (757)
2

>  <HBD_Count> (757)
2

>  <Num_RotatableBonds> (757)
8

$$$$
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>  <Mol_ID> (758)
2022

>  <Formula> (758)
C32H34O10

>  <MolWeight> (758)
578.60636

>  <Item Name> (758)
gossypol-Acetic acid 

>  <Catalog Number> (758)
S2303

>  <Synonyms> (758)
Pogosin, AT101

>  <Target> (758)
Dehydrogenase

>  <Form> (758)
Acetate

>  <URL> (758)
http://www.selleckchem.com/products/Gossypol.html

>  <CAS Number> (758)
12542-36-8

>  <ALogP> (758)
6.388

>  <HBA_Count> (758)
3

>  <HBD_Count> (758)
6

>  <Num_RotatableBonds> (758)
5

$$$$
S1096-JNJ26481585.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (759)
2023

>  <Formula> (759)
C21H28Cl2N6O2

>  <MolWeight> (759)
467.39202

>  <Item Name> (759)
Quisinostat (JNJ-26481585) 2HCl

>  <Catalog Number> (759)
S1096

>  <Synonyms> (759)
N/A

>  <Target> (759)
HDAC

>  <Form> (759)
Dihydrochloride

>  <URL> (759)
http://www.selleckchem.com/products/JNJ-26481585.html

>  <CAS Number> (759)
875320-31-3

>  <ALogP> (759)
2.749

>  <HBA_Count> (759)
3

>  <HBD_Count> (759)
2

>  <Num_RotatableBonds> (759)
6

$$$$
ONC201.cdx
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>  <Mol_ID> (760)
2024

>  <Formula> (760)
C24H26N4O

>  <MolWeight> (760)
386.48944

>  <Item Name> (760)
TIC10

>  <Catalog Number> (760)
S7963

>  <Synonyms> (760)
N/A

>  <Target> (760)
Akt

>  <Form> (760)
Free Base

>  <URL> (760)
http://www.selleck.cn/products/tic-10.html

>  <CAS Number> (760)
1616632-77-9

>  <ALogP> (760)
3.212

>  <HBA_Count> (760)
2

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0

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4

$$$$
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1608125-21-8

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4

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Androgen Receptor

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1297538-32-9

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S1P Receptor

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915385-81-8

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Autophagy

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M  END
>  <Mol_ID> (776)
2052

>  <Formula> (776)
C35H38N8O4

>  <MolWeight> (776)
634.72742

>  <Item Name> (776)
FIIN-2

>  <Catalog Number> (776)
S7714

>  <Synonyms> (776)
N/A

>  <Target> (776)
FGFR

>  <Form> (776)
Free Base

>  <URL> (776)
http://www.selleckchem.com/products/fiin-2.html

>  <CAS Number> (776)
1633044-56-0

>  <ALogP> (776)
5.007

>  <HBA_Count> (776)
6

>  <HBD_Count> (776)
2

>  <Num_RotatableBonds> (776)
10

$$$$
untitled.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (777)
2066

>  <Formula> (777)
C53H84NO14P

>  <MolWeight> (777)
990.206121

>  <Item Name> (777)
Deforolimus (MK-8669) 

>  <Catalog Number> (777)
S1022

>  <Synonyms> (777)
AP23573, MK-8669

>  <Target> (777)
mTOR

>  <Form> (777)
Free Base

>  <URL> (777)
http://www.selleckchem.com/products/Deforolimus.html

>  <CAS Number> (777)
572924-54-0

>  <ALogP> (777)
6.303

>  <HBA_Count> (777)
12

>  <HBD_Count> (777)
1

>  <Num_RotatableBonds> (777)
8

$$$$
Leucovorin Calcium.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (778)
2073

>  <Formula> (778)
C20H31CaN7O12

>  <MolWeight> (778)
601.57784

>  <Item Name> (778)
Leucovorin Calcium Pentahydrate

>  <Catalog Number> (778)
S1236

>  <Synonyms> (778)
Calcium, Calcium Folinatc, Citrovorum Factor

>  <Target> (778)
Others

>  <Form> (778)
Calcium salt & 5hydrate

>  <URL> (778)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

>  <CAS Number> (778)
6035-45-6

>  <ALogP> (778)
-5.597

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4

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5

>  <Num_RotatableBonds> (778)
9

$$$$
SAR131675.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (779)
2079

>  <Formula> (779)
C18H22N4O4

>  <MolWeight> (779)
358.39168

>  <Item Name> (779)
SAR131675

>  <Catalog Number> (779)
S2842

>  <Synonyms> (779)
N/A

>  <Target> (779)
VEGFR

>  <Form> (779)
Free Base

>  <URL> (779)
http://www.selleckchem.com/products/sar131675.html

>  <CAS Number> (779)
N/A

>  <ALogP> (779)
0.769

>  <HBA_Count> (779)
4

>  <HBD_Count> (779)
2

>  <Num_RotatableBonds> (779)
6

$$$$
untitled.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (780)
2082

>  <Formula> (780)
C21H46NO4P

>  <MolWeight> (780)
407.568001

>  <Item Name> (780)
Miltefosine (Hexadecylphosphocholine)

>  <Catalog Number> (780)
S3056

>  <Synonyms> (780)
N/A

>  <Target> (780)
Akt

>  <Form> (780)
Free Base

>  <URL> (780)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

>  <CAS Number> (780)
58066-85-6

>  <ALogP> (780)
3.722

>  <HBA_Count> (780)
2

>  <HBD_Count> (780)
0

>  <Num_RotatableBonds> (780)
20

$$$$
L-NAME HCl.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (781)
2084

>  <Formula> (781)
C7H16ClN5O4

>  <MolWeight> (781)
269.68604

>  <Item Name> (781)
L-NAME HCl

>  <Catalog Number> (781)
S2877

>  <Synonyms> (781)
N/A

>  <Target> (781)
NOS

>  <Form> (781)
Hydrochloride

>  <URL> (781)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (781)
51298-62-5

>  <ALogP> (781)
1.463

>  <HBA_Count> (781)
2

>  <HBD_Count> (781)
3

>  <Num_RotatableBonds> (781)
9

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (782)
2097

>  <Formula> (782)
C9H12ClF2N3O4

>  <MolWeight> (782)
299.6590864

>  <Item Name> (782)
Gemcitabine HCl (Gemzar)

>  <Catalog Number> (782)
S1149

>  <Synonyms> (782)
Gemzar

>  <Target> (782)
DNA/RNA Synthesis

>  <Form> (782)
Hydrochloride

>  <URL> (782)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

>  <CAS Number> (782)
122111-03-9

>  <ALogP> (782)
-1.012

>  <HBA_Count> (782)
3

>  <HBD_Count> (782)
3

>  <Num_RotatableBonds> (782)
2

$$$$
Carboplatin.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (783)
2098

>  <Formula> (783)
C6H12N2O4Pt

>  <MolWeight> (783)
371.24848

>  <Item Name> (783)
Carboplatin

>  <Catalog Number> (783)
S1215

>  <Synonyms> (783)
Paraplatin

>  <Target> (783)
DNA/RNA Synthesis

>  <Form> (783)
Free Base

>  <URL> (783)
http://www.selleckchem.com/products/Carboplatin.html

>  <CAS Number> (783)
41575-94-4

>  <ALogP> (783)
-3

>  <HBA_Count> (783)
0

>  <HBD_Count> (783)
0

>  <Num_RotatableBonds> (783)
2

$$$$
S1037.cdx
csChFnd80/03021816112D

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M  END
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>  <Formula> (784)
C25H52NO4P

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Perifosine (KRX-0401)

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NSC639966

>  <Target> (784)
Akt

>  <Form> (784)
Free Base

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157716-52-4

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csChFnd80/03021816112D

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>  <Mol_ID> (785)
2111

>  <Formula> (785)
C24H22O6

>  <MolWeight> (785)
406.42788

>  <Item Name> (785)
Palomid 529

>  <Catalog Number> (785)
S2238

>  <Synonyms> (785)
P529

>  <Target> (785)
mTOR

>  <Form> (785)
Free Base

>  <URL> (785)
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>  <CAS Number> (785)
914913-88-5

>  <ALogP> (785)
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>  <HBA_Count> (785)
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>  <HBD_Count> (785)
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6

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (786)
2114

>  <Formula> (786)
C9H13N3O5

>  <MolWeight> (786)
243.21662

>  <Item Name> (786)
Cytarabine

>  <Catalog Number> (786)
S1648

>  <Synonyms> (786)
N/A

>  <Target> (786)
Others

>  <Form> (786)
Free Base

>  <URL> (786)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

>  <CAS Number> (786)
147-94-4

>  <ALogP> (786)
-2.396

>  <HBA_Count> (786)
3

>  <HBD_Count> (786)
4

>  <Num_RotatableBonds> (786)
2

$$$$
Metformin hydrochloride.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (787)
2116

>  <Formula> (787)
C4H12ClN5

>  <MolWeight> (787)
165.62458

>  <Item Name> (787)
Metformin hydrochloride (Glucophage)

>  <Catalog Number> (787)
S1950

>  <Synonyms> (787)
Glucophage, Riomet, Diabex

>  <Target> (787)
Others

>  <Form> (787)
Hydrochloride

>  <URL> (787)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

>  <CAS Number> (787)
1115-70-4

>  <ALogP> (787)
-0.36

>  <HBA_Count> (787)
0

>  <HBD_Count> (787)
2

>  <Num_RotatableBonds> (787)
3

$$$$
Sodium butyrate.cdx
csChFnd80/03021816112D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2118

>  <Formula> (788)
C4H7NaO2

>  <MolWeight> (788)
110.08695

>  <Item Name> (788)
Sodium butyrate

>  <Catalog Number> (788)
S1999

>  <Synonyms> (788)
Butyric acid sodium salt

>  <Target> (788)
HDAC

>  <Form> (788)
Sodium Salt

>  <URL> (788)
http://www.selleckchem.com/products/Sodium-butyrate.html

>  <CAS Number> (788)
156-54-7

>  <ALogP> (788)
-0.556

>  <HBA_Count> (788)
0

>  <HBD_Count> (788)
0

>  <Num_RotatableBonds> (788)
2

$$$$
Tanshinone I.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (789)
2121

>  <Formula> (789)
C18H12O3

>  <MolWeight> (789)
276.28608

>  <Item Name> (789)
Tanshinone I

>  <Catalog Number> (789)
S2364

>  <Synonyms> (789)
N/A

>  <Target> (789)
Others

>  <Form> (789)
Free Base

>  <URL> (789)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (789)
568-73-0

>  <ALogP> (789)
4.084

>  <HBA_Count> (789)
3

>  <HBD_Count> (789)
0

>  <Num_RotatableBonds> (789)
0

$$$$
Neratinib.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (790)
2125

>  <Formula> (790)
C30H29ClN6O3

>  <MolWeight> (790)
557.04266

>  <Item Name> (790)
Neratinib (HKI-272)

>  <Catalog Number> (790)
S2150

>  <Synonyms> (790)
N/A

>  <Target> (790)
HER2, EGFR

>  <Form> (790)
Free Base

>  <URL> (790)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

>  <CAS Number> (790)
698387-09-6

>  <ALogP> (790)
4.881

>  <HBA_Count> (790)
5

>  <HBD_Count> (790)
2

>  <Num_RotatableBonds> (790)
11

$$$$
SB743921.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (791)
2127

>  <Formula> (791)
C31H34Cl2N2O3

>  <MolWeight> (791)
553.51926

>  <Item Name> (791)
SB 743921HCl

>  <Catalog Number> (791)
S2182

>  <Synonyms> (791)
N/A

>  <Target> (791)
Kinesin

>  <Form> (791)
Hydrochloride

>  <URL> (791)
http://www.selleckchem.com/products/SB-743921.html

>  <CAS Number> (791)
940929-33-9

>  <ALogP> (791)
6.536

>  <HBA_Count> (791)
3

>  <HBD_Count> (791)
1

>  <Num_RotatableBonds> (791)
9

$$$$
dihydroartemisinin.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (792)
2128

>  <Formula> (792)
C15H24O5

>  <MolWeight> (792)
284.34806

>  <Item Name> (792)
Dihydroartemisinin (DHA)

>  <Catalog Number> (792)
S2290

>  <Synonyms> (792)
N/A

>  <Target> (792)
Others

>  <Form> (792)
Free Base

>  <URL> (792)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

>  <CAS Number> (792)
71939-50-9

>  <ALogP> (792)
1.621

>  <HBA_Count> (792)
4

>  <HBD_Count> (792)
0

>  <Num_RotatableBonds> (792)
0

$$$$
Limonin.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (793)
2130

>  <Formula> (793)
C26H30O8

>  <MolWeight> (793)
470.5116

>  <Item Name> (793)
Limonin

>  <Catalog Number> (793)
S2319

>  <Synonyms> (793)
N/A

>  <Target> (793)
Others

>  <Form> (793)
Free Base

>  <URL> (793)
http://www.selleckchem.com/products/Limonin.html

>  <CAS Number> (793)
1180-71-8

>  <ALogP> (793)
1.447

>  <HBA_Count> (793)
8

>  <HBD_Count> (793)
0

>  <Num_RotatableBonds> (793)
1

$$$$
Oridonin.cdx
csChFnd80/03021816112D

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 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
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M  END
>  <Mol_ID> (794)
2131

>  <Formula> (794)
C20H28O6

>  <MolWeight> (794)
364.43272

>  <Item Name> (794)
Oridonin (Isodonol)

>  <Catalog Number> (794)
S2335

>  <Synonyms> (794)
Isodonol

>  <Target> (794)
Others

>  <Form> (794)
Free Base

>  <URL> (794)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

>  <CAS Number> (794)
28957-04-2

>  <ALogP> (794)
0.2

>  <HBA_Count> (794)
2

>  <HBD_Count> (794)
3

>  <Num_RotatableBonds> (794)
0

$$$$
Dihydromyricetin.cdx
csChFnd80/03021816112D

 23 25  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> (795)
2132

>  <Formula> (795)
C15H12O8

>  <MolWeight> (795)
320.25098

>  <Item Name> (795)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (795)
S2399

>  <Synonyms> (795)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (795)
Others

>  <Form> (795)
Free Base

>  <URL> (795)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (795)
27200-12-0

>  <ALogP> (795)
1.237

>  <HBA_Count> (795)
2

>  <HBD_Count> (795)
6

>  <Num_RotatableBonds> (795)
1

$$$$
GSK1070916.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (796)
2145

>  <Formula> (796)
C30H33N7O

>  <MolWeight> (796)
507.62932

>  <Item Name> (796)
GSK1070916

>  <Catalog Number> (796)
S2740

>  <Synonyms> (796)
N/A

>  <Target> (796)
Aurora Kinase

>  <Form> (796)
Free Base

>  <URL> (796)
http://www.selleckchem.com/products/gsk1070916.html

>  <CAS Number> (796)
942918-07-2

>  <ALogP> (796)
4.841

>  <HBA_Count> (796)
3

>  <HBD_Count> (796)
2

>  <Num_RotatableBonds> (796)
7

$$$$
Calcium levofolinate.cdx
csChFnd80/03021816112D

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 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (797)
2146

>  <Formula> (797)
C20H21CaN7O7

>  <MolWeight> (797)
511.50144

>  <Item Name> (797)
Calcium levofolinate (Calcium Folinate)

>  <Catalog Number> (797)
S2588

>  <Synonyms> (797)
N/A

>  <Form> (797)
Calcium salt

>  <URL> (797)
http://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

>  <CAS Number> (797)
80433-71-2

>  <ALogP> (797)
-4.561

>  <HBA_Count> (797)
4

>  <HBD_Count> (797)
5

>  <Num_RotatableBonds> (797)
9

$$$$
Pirarubicin.cdx
csChFnd80/03021816112D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  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
    3.6331    4.1927    0.0000 C   0  0  2  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
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 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
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (798)
2159

>  <Formula> (798)
C32H37NO12

>  <MolWeight> (798)
627.63568

>  <Item Name> (798)
Pirarubicin

>  <Catalog Number> (798)
S1393

>  <Synonyms> (798)
N/A

>  <Target> (798)
Topoisomerase

>  <Form> (798)
Free Base

>  <URL> (798)
http://www.selleckchem.com/products/Pirarubicin.html

>  <CAS Number> (798)
72496-41-4

>  <ALogP> (798)
1.091

>  <HBA_Count> (798)
8

>  <HBD_Count> (798)
4

>  <Num_RotatableBonds> (798)
7

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/03021816112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    4.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5082    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    3.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    5.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    7.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8144    2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    8.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    8.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    9.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   10.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8876    9.3660    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  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (799)
2163

>  <Formula> (799)
C20H28N4O4

>  <MolWeight> (799)
388.46072

>  <Item Name> (799)
Ilomastat (GM6001, Galardin)

>  <Catalog Number> (799)
S7157

>  <Synonyms> (799)
Galardin, Ilomastat

>  <Target> (799)
MMP

>  <Form> (799)
Free Base

>  <URL> (799)
https://www.selleckchem.com/products/gm6001.html

>  <CAS Number> (799)
142880-36-2

>  <ALogP> (799)
1.624

>  <HBA_Count> (799)
3

>  <HBD_Count> (799)
4

>  <Num_RotatableBonds> (799)
9

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/03021816112D

 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
    0.5124    1.1386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.2196    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245    2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3269    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7269    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3244    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  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
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (800)
2177

>  <Formula> (800)
C18H19Na2O8P

>  <MolWeight> (800)
440.291961

>  <Item Name> (800)
Fosbretabulin (Combretastatin A4 Phosphate,

>  <Catalog Number> (800)
S7204

>  <Synonyms> (800)
N/A

>  <Target> (800)
Microtubule Associated

>  <Form> (800)
Disodium salt

>  <URL> (800)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (800)
168555-66-6

>  <ALogP> (800)
1.077

>  <HBA_Count> (800)
5

>  <HBD_Count> (800)
0

>  <Num_RotatableBonds> (800)
8

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/03021816112D

 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
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    5.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    7.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    8.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   10.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    1.3845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   10.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   11.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    6.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    5.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    6.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    7.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    8.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   10.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   10.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    3.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    2.8000    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  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 28  1  0  0  0  0
 10 27  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 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> (801)
2178

>  <Formula> (801)
C26H27N5O5S2

>  <MolWeight> (801)
553.65308

>  <Item Name> (801)
Ro 31-8220 Mesylate

>  <Catalog Number> (801)
S7207

>  <Synonyms> (801)
Bisindolylmaleimide IX Mesylate

>  <Target> (801)
PKC

>  <Form> (801)
Mesylate

>  <URL> (801)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

>  <CAS Number> (801)
138489-18-6

>  <ALogP> (801)
3.452

>  <HBA_Count> (801)
2

>  <HBD_Count> (801)
2

>  <Num_RotatableBonds> (801)
7

$$$$
Bardoxolone Methyl.cdx
csChFnd80/03021816112D

 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
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    5.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    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  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  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (802)
2179

>  <Formula> (802)
C32H43NO4

>  <MolWeight> (802)
505.68812

>  <Item Name> (802)
Bardoxolone Methyl

>  <Catalog Number> (802)
S8078

>  <Synonyms> (802)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (802)
I¦ÊB/IKK

>  <Form> (802)
Free Base

>  <URL> (802)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (802)
218600-53-4

>  <ALogP> (802)
5.798

>  <HBA_Count> (802)
4

>  <HBD_Count> (802)
0

>  <Num_RotatableBonds> (802)
2

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/03021816112D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    6.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0287    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  4 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 18  1  0  0  0  0
 22 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
M  END
>  <Mol_ID> (803)
2180

>  <Formula> (803)
C24H27Cl2N5O

>  <MolWeight> (803)
472.41008

>  <Item Name> (803)
Dorsomorphin (Compound C) 2HCl

>  <Catalog Number> (803)
S7306

>  <Synonyms> (803)
BML-275,Compound C

>  <Target> (803)
AMPK

>  <Form> (803)
Dihydrochloride

>  <URL> (803)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (803)
1219168-18-9

>  <ALogP> (803)
3.792

>  <HBA_Count> (803)
4

>  <HBD_Count> (803)
0

>  <Num_RotatableBonds> (803)
6

$$$$
AZ191.cdx
csChFnd80/03021816112D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    8.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    7.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6034    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992    7.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4686    8.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075    3.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9811    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4137    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4769    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  7 11  1  0  0  0  0
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M  END
>  <Mol_ID> (804)
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>  <Formula> (804)
C24H27N7O

>  <MolWeight> (804)
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>  <Item Name> (804)
AZ191

>  <Catalog Number> (804)
S7338

>  <Synonyms> (804)
N/A

>  <Target> (804)
DYRK

>  <Form> (804)
Free Base

>  <URL> (804)
http://www.selleckchem.com/products/az191.html

>  <ALogP> (804)
3.521

>  <HBA_Count> (804)
4

>  <HBD_Count> (804)
1

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5

$$$$
ASP3026   structure.cdx
csChFnd80/03021816112D

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M  END
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2185

>  <Formula> (805)
C29H40N8O3S

>  <MolWeight> (805)
580.7447

>  <Item Name> (805)
ASP3026

>  <Catalog Number> (805)
S8054

>  <Synonyms> (805)
N/A

>  <Target> (805)
ALK

>  <Form> (805)
Free Base

>  <URL> (805)
http://www.selleckchem.com/products/asp3026.html

>  <CAS Number> (805)
1097917-15-1

>  <ALogP> (805)
4.554

>  <HBA_Count> (805)
6

>  <HBD_Count> (805)
2

>  <Num_RotatableBonds> (805)
9

$$$$
LDN193189 HCl.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (806)
2186

>  <Formula> (806)
C25H23ClN6

>  <MolWeight> (806)
442.94332

>  <Item Name> (806)
LDN193189 HCl

>  <Catalog Number> (806)
S7507

>  <Synonyms> (806)
N/A

>  <Target> (806)
TGF-beta/Smad

>  <Form> (806)
Hydrochloride

>  <URL> (806)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <CAS Number> (806)
1062368-62-0

>  <ALogP> (806)
3.291

>  <HBA_Count> (806)
3

>  <HBD_Count> (806)
1

>  <Num_RotatableBonds> (806)
3

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (807)
2187

>  <Formula> (807)
C6H9NO5

>  <MolWeight> (807)
175.13936

>  <Item Name> (807)
DMOG

>  <Catalog Number> (807)
S7483

>  <Synonyms> (807)
Dimethyloxalylglycine

>  <Target> (807)
Hydroxylase

>  <Form> (807)
Free Base

>  <URL> (807)
http://www.selleckchem.com/products/dmog.html

>  <CAS Number> (807)
89464-63-1

>  <ALogP> (807)
-0.918

>  <HBA_Count> (807)
5

>  <HBD_Count> (807)
1

>  <Num_RotatableBonds> (807)
5

$$$$
BMS863233.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (808)
2190

>  <Formula> (808)
C14H13Cl2N3O2

>  <MolWeight> (808)
326.17792

>  <Item Name> (808)
XL413 (BMS-863233)

>  <Catalog Number> (808)
S7547

>  <Synonyms> (808)
N/A

>  <Target> (808)
CDK

>  <Form> (808)
Hydrochloride

>  <URL> (808)
http://www.selleckchem.com/products/xl413-bms-863233.html

>  <CAS Number> (808)
1169562-71-3

>  <ALogP> (808)
2.537

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3

>  <HBD_Count> (808)
2

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1

$$$$
NMS-P937.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (809)
2198

>  <Formula> (809)
C24H27F3N8O3

>  <MolWeight> (809)
532.5181896

>  <Item Name> (809)
NMS-P937 (NMS1286937)

>  <Catalog Number> (809)
S7255

>  <Synonyms> (809)
N/A

>  <Target> (809)
PLK

>  <Form> (809)
Free Base

>  <URL> (809)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

>  <CAS Number> (809)
1034616-18-6

>  <ALogP> (809)
4.742

>  <HBA_Count> (809)
5

>  <HBD_Count> (809)
3

>  <Num_RotatableBonds> (809)
8

$$$$
Nedaplatin.cdx
csChFnd80/03021816112D

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A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (810)
2202

>  <Formula> (810)
C2H2O3PtR2

>  <MolWeight> (810)
269.11348

>  <Item Name> (810)
Nedaplatin

>  <Catalog Number> (810)
S1826

>  <Synonyms> (810)
N/A

>  <Target> (810)
DNA/RNA Synthesis

>  <Form> (810)
Free Base

>  <URL> (810)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

>  <CAS Number> (810)
95734-82-0

>  <ALogP> (810)
1.142

>  <HBA_Count> (810)
3

>  <HBD_Count> (810)
0

>  <Num_RotatableBonds> (810)
0

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (811)
2203

>  <Formula> (811)
C25H31N7O6

>  <MolWeight> (811)
525.55694

>  <Item Name> (811)
ENMD-2076 L-(+)-Tartaric acid

>  <Catalog Number> (811)
S2018

>  <Synonyms> (811)
N/A

>  <Target> (811)
FLT3

>  <Form> (811)
L-(+)-Tartaric acid salt

>  <URL> (811)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

>  <CAS Number> (811)
1291074-87-7

>  <ALogP> (811)
-0.683

>  <HBA_Count> (811)
5

>  <HBD_Count> (811)
4

>  <Num_RotatableBonds> (811)
8

$$$$
TH588.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (812)
2207

>  <Formula> (812)
C13H12Cl2N4

>  <MolWeight> (812)
295.16718

>  <Item Name> (812)
TH588

>  <Catalog Number> (812)
S7632

>  <Synonyms> (812)
N/A

>  <Target> (812)
MTH1

>  <Form> (812)
Free Base

>  <URL> (812)
http://www.selleckchem.com/products/th588.html

>  <CAS Number> (812)
1609960-31-7

>  <ALogP> (812)
3.938

>  <HBA_Count> (812)
2

>  <HBD_Count> (812)
2

>  <Num_RotatableBonds> (812)
3

$$$$
Salirasib.cdx
csChFnd80/03021816112D

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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (813)
2208

>  <Formula> (813)
C22H30O2S

>  <MolWeight> (813)
358.5374

>  <Item Name> (813)
Salirasib

>  <Catalog Number> (813)
S7684

>  <Synonyms> (813)
N/A

>  <Target> (813)
Rho

>  <Form> (813)
Free Base

>  <URL> (813)
http://www.selleckchem.com/products/salirasib.html

>  <CAS Number> (813)
162520-00-5

>  <ALogP> (813)
7.12

>  <HBA_Count> (813)
1

>  <HBD_Count> (813)
0

>  <Num_RotatableBonds> (813)
10

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/03021816112D

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A   34
5/2H2O
M  END
>  <Mol_ID> (814)
2209

>  <Formula> (814)
C20H19N5Na2O6R

>  <MolWeight> (814)
471.3743

>  <Item Name> (814)
Pemetrexed Disodium Hydrate

>  <Catalog Number> (814)
S7785

>  <Synonyms> (814)
LY-231514 Disodium Hydrate

>  <Target> (814)
DHFR

>  <Form> (814)
Disodium Hydrat

>  <URL> (814)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

>  <CAS Number> (814)
357166-30-4

>  <ALogP> (814)
2.06

>  <HBA_Count> (814)
7

>  <HBD_Count> (814)
4

>  <Num_RotatableBonds> (814)
11

$$$$
PF-00080665.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (815)
2211

>  <Formula> (815)
C26H35N7O6S

>  <MolWeight> (815)
573.6644

>  <Item Name> (815)
PD 0332991 (Palbociclib) Isethionate

>  <Catalog Number> (815)
S1579

>  <Synonyms> (815)
N/A

>  <Target> (815)
CDK

>  <Form> (815)
Isethionate

>  <URL> (815)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <CAS Number> (815)
827022-33-3, 571190-30-2(free base)

>  <ALogP> (815)
1.847

>  <HBA_Count> (815)
5

>  <HBD_Count> (815)
3

>  <Num_RotatableBonds> (815)
7

$$$$
CHS828 (GMX1777).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (816)
2216

>  <Formula> (816)
C19H22ClN5O

>  <MolWeight> (816)
371.86388

>  <Item Name> (816)
GMX1778 (CHS828)

>  <Catalog Number> (816)
S8117

>  <Synonyms> (816)
N/A

>  <Target> (816)
NAMPT

>  <Form> (816)
Free Base

>  <URL> (816)
http://www.selleckchem.com/products/gmx1778-chs828.html

>  <CAS Number> (816)
200484-11-3

>  <ALogP> (816)
3.84

>  <HBA_Count> (816)
3

>  <HBD_Count> (816)
2

>  <Num_RotatableBonds> (816)
11

$$$$
VTX-2337.cdx
csChFnd80/03021816112D

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M  END
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>  <Formula> (817)
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>  <Synonyms> (817)
N/A

>  <Target> (817)
TLR

>  <Form> (817)
Free Base

>  <URL> (817)
http://www.selleckchem.com/products/motolimod-vtx-2337.html

>  <CAS Number> (817)
926927-61-9

>  <ALogP> (817)
3.854

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3

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1

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7

$$$$
NCT-501.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (818)
2219

>  <Formula> (818)
C21H32N6O3

>  <MolWeight> (818)
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>  <Item Name> (818)
NCT-501

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S7941

>  <Synonyms> (818)
N/A

>  <Target> (818)
Dehydrogenase

>  <Form> (818)
Free Base

>  <URL> (818)
http://www.selleckchem.com/products/nct-501.html

>  <CAS Number> (818)
1802088-50-1

>  <ALogP> (818)
1.722

>  <HBA_Count> (818)
4

>  <HBD_Count> (818)
0

>  <Num_RotatableBonds> (818)
6

$$$$
CB-5083.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (819)
2224

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>  <Synonyms> (819)
N/A

>  <Target> (819)
ATPase

>  <Form> (819)
Free Base

>  <URL> (819)
http://www.selleckchem.com/products/cb-5083.html

>  <CAS Number> (819)
1542705-92-9

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3.748

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4

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2

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5

$$$$
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csChFnd80/03021816112D

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>  <Mol_ID> (820)
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>  <Target> (820)
ERK

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>  <URL> (820)
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896720-20-0

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4

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$$$$
AZD3759.cdx
csChFnd80/03021816112D

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S7971

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N/A

>  <Target> (821)
EGFR

>  <Form> (821)
Free Base

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http://www.selleckchem.com/products/azd3759.html

>  <CAS Number> (821)
1626387-80-1

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$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/03021816112D

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M  END
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2230

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C13H14N6O

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S7646

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N/A

>  <Target> (822)
PI3K

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934493-76-2

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4

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2

$$$$
Mitomycin C.cdx
csChFnd80/03021816112D

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2231

>  <Formula> (823)
C15H18N4O5

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334.32722

>  <Item Name> (823)
Mitomycin C

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S8146

>  <Synonyms> (823)
N/A
N/A
N/A

>  <Target> (823)
DNA/RNA Synthesis

>  <Form> (823)
Free Base

>  <URL> (823)
http://www.selleckchem.com/products/mitomycin-c.html

>  <CAS Number> (823)
50-07-7

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-1.547

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5

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3

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4

$$$$
PS-1145.cdx
csChFnd80/03021816112D

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2232

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>  <Item Name> (824)
PS-1145

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S7691

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N/A

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I¦ÊB/IKK

>  <Form> (824)
Free base

>  <URL> (824)
http://www.selleckchem.com/products/ps-1145.html

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431898-65-6

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2.471

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2

$$$$
LJI308.cdx
csChFnd80/03021816112D

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LJI308

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N/A

>  <Target> (825)
S6 Kinase

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Thioredoxin

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Histone Methyltransferase

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1687736-54-4

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p53

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ATM/ATR

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Free Base

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N/A

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Adenosine Receptor

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160098-96-4

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1

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MS023.cdx
csChFnd80/03021816112D

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1383716-33-3

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1645286-75-4

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p53

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2274

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C20H13FO6

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368.3120232

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WZB117

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S7927

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N/A

>  <Target> (843)
GLUT1

>  <Form> (843)
Free Base

>  <URL> (843)
http://www.selleckchem.com/products/wzb117.html

>  <CAS Number> (843)
1223397-11-2

>  <ALogP> (843)
4.415

>  <HBA_Count> (843)
4

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2

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6

$$$$
MLN2480.cdx
csChFnd80/03021816112D

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Raf

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>  <URL> (844)
http://www.selleckchem.com/products/mln2480.html

>  <CAS Number> (844)
1096708-71-2

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3

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6

$$$$
Acalabrutinib.cdx
csChFnd80/03021816112D

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>  <Item Name> (845)
Acalabrutinib (ACP-196)

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BTK

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

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1420477-60-6

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LTX-315.cdx
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M  END
>  <Mol_ID> (846)
2279

>  <Formula> (846)
C78H106N18O9

>  <MolWeight> (846)
1439.79144

>  <Item Name> (846)
LTX-315

>  <Catalog Number> (846)
S8199

>  <Synonyms> (846)
Oncopore

>  <Target> (846)
Others

>  <Form> (846)
Free Base

>  <URL> (846)
http://www.selleckchem.com/products/ltx-315.html

>  <CAS Number> (846)
1345407-05-7

>  <ALogP> (846)
3.102

>  <HBA_Count> (846)
9

>  <HBD_Count> (846)
18

>  <Num_RotatableBonds> (846)
46

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (847)
2280

>  <Formula> (847)
C22H28N4O2

>  <MolWeight> (847)
380.48332

>  <Item Name> (847)
GSK591 (EPZ015866,GSK3203591)

>  <Catalog Number> (847)
S8111

>  <Synonyms> (847)
EPZ015866, GSK3203591

>  <Target> (847)
Histone Methyltransferase

>  <Form> (847)
Free Base

>  <URL> (847)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

>  <CAS Number> (847)
1616391-87-7

>  <ALogP> (847)
2.467

>  <HBA_Count> (847)
2

>  <HBD_Count> (847)
3

>  <Num_RotatableBonds> (847)
7

$$$$
HLCL-61.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (848)
2285

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C23H25ClN2O

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HLCL61

>  <Target> (848)
Histone Methyltransferase

>  <Form> (848)
Hydrochloride

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GSK602

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Epigenetic Reader Domain

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Free Base

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>  <CAS Number> (849)
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307538-42-7

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RSL3.cdx
csChFnd80/03021816112D

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TRPV

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C-DIM12.cdx
csChFnd80/03021816112D

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Immunology & Inflammation 

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Free Base

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Bithionol.cdx
csChFnd80/03021816112D

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2330

>  <Formula> (862)
C12H6Cl4O2S

>  <MolWeight> (862)
356.05184

>  <Item Name> (862)
Bithionol

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S4552

>  <Synonyms> (862)
Actamer

>  <Target> (862)
cAMP

>  <Form> (862)
Free Base

>  <URL> (862)
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>  <CAS Number> (862)
97-18-7

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6.122

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0

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2

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2

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Danthron.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (863)
2334

>  <Formula> (863)
C14H8O4

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>  <Item Name> (863)
Danthron

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S4561

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chrysazin, Antrapurol

>  <Target> (863)
Others

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Free Base

>  <URL> (863)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (863)
117-10-2

>  <ALogP> (863)
2.324

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2

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2

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0

$$$$
BI-78D3.cdx
csChFnd80/03021816112D

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2338

>  <Formula> (864)
C13H9N5O5S2

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379.37106

>  <Item Name> (864)
BI-78D3

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S8201

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N/A

>  <Target> (864)
JNK

>  <Form> (864)
Free Base

>  <URL> (864)
http://www.selleckchem.com/products/bi-78d3.html

>  <CAS Number> (864)
883065-90-5

>  <ALogP> (864)
2.738

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5

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1

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4

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FCCP.cdx
csChFnd80/03021816112D

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2339

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FCCP

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Trifluoromethoxy carbonylcyanide phenylhydrazone

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ATPase

>  <Form> (865)
Free Base

>  <URL> (865)
http://www.selleckchem.com/products/fccp.html

>  <CAS Number> (865)
370-86-5

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APTSTAT3-9R.cdx
csChFnd80/03021816112D

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STAT

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Free Base

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>  <CAS Number> (866)
C223H330N80O51

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170

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>  <Formula> (867)
C18H17NO4

>  <MolWeight> (867)
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IC261

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S8237

>  <Synonyms> (867)
SU-5607

>  <Target> (867)
Casein Kinase

>  <Form> (867)
Free Base

>  <URL> (867)
http://www.selleckchem.com/products/ic261.html

>  <CAS Number> (867)
186611-52-9

>  <ALogP> (867)
2.681

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4

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1

>  <Num_RotatableBonds> (867)
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2350

>  <Formula> (868)
C19H27N3O2

>  <MolWeight> (868)
329.43658

>  <Item Name> (868)
A-366

>  <Catalog Number> (868)
S7572

>  <Synonyms> (868)
N/A

>  <Target> (868)
Histone Methyltransferase

>  <Form> (868)
Free Base

>  <URL> (868)
http://www.selleckchem.com/products/a-366.html

>  <CAS Number> (868)
1527503-11-2

>  <ALogP> (868)
2.467

>  <HBA_Count> (868)
3

>  <HBD_Count> (868)
1

>  <Num_RotatableBonds> (868)
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Urethane.cdx
csChFnd80/03021816112D

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Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

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Free Base

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51-79-6

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M  END
>  <Mol_ID> (870)
2371

>  <Formula> (870)
C23H22FN7O3

>  <MolWeight> (870)
463.4642832

>  <Item Name> (870)
AMG 337

>  <Catalog Number> (870)
S8167

>  <Synonyms> (870)
N/A

>  <Target> (870)
c-Met

>  <Form> (870)
Free Base

>  <URL> (870)
http://www.selleckchem.com/products/amg-337.html

>  <CAS Number> (870)
1173699-31-4

>  <ALogP> (870)
1.188

>  <HBA_Count> (870)
7

>  <HBD_Count> (870)
0

>  <Num_RotatableBonds> (870)
7

$$$$
SKF96365.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (871)
2373

>  <Formula> (871)
C22H27ClN2O3

>  <MolWeight> (871)
402.91438

>  <Item Name> (871)
SKF96365

>  <Catalog Number> (871)
S7999

>  <Synonyms> (871)
N/A

>  <Target> (871)
Calcium Channel

>  <Form> (871)
Hydrochloride

>  <URL> (871)
http://www.selleckchem.com/products/skf96365.html

>  <CAS Number> (871)
130495-35-1

>  <ALogP> (871)
4.114

>  <HBA_Count> (871)
4

>  <HBD_Count> (871)
0

>  <Num_RotatableBonds> (871)
10

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (872)
2384

>  <Formula> (872)
C13H12N2O3S

>  <MolWeight> (872)
276.31098

>  <Item Name> (872)
Sulfabenzamide

>  <Catalog Number> (872)
S4576

>  <Synonyms> (872)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (872)
Antifection

>  <Form> (872)
Free Base

>  <URL> (872)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (872)
127-71-9

>  <ALogP> (872)
1.442

>  <HBA_Count> (872)
3

>  <HBD_Count> (872)
2

>  <Num_RotatableBonds> (872)
3

$$$$
NQDI-1.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (873)
2391

>  <Formula> (873)
C19H13NO4

>  <MolWeight> (873)
319.31082

>  <Item Name> (873)
NQDI-1

>  <Catalog Number> (873)
S8289

>  <Synonyms> (873)
N/A

>  <Target> (873)
Caspase

>  <Form> (873)
Free Base

>  <URL> (873)
http://www.selleckchem.com/products/nqdi-1.html

>  <CAS Number> (873)
175026-96-7

>  <ALogP> (873)
2.469

>  <HBA_Count> (873)
4

>  <HBD_Count> (873)
1

>  <Num_RotatableBonds> (873)
3

$$$$
Kobe0065.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (874)
2413

>  <Formula> (874)
C15H11ClF3N5O4S

>  <MolWeight> (874)
449.7921496

>  <Item Name> (874)
Kobe0065

>  <Catalog Number> (874)
S8303

>  <Synonyms> (874)
N/A

>  <Target> (874)
Rho

>  <Form> (874)
Free Base

>  <URL> (874)
http://www.selleckchem.com/products/kobe0065.html

>  <CAS Number> (874)
436133-68-5

>  <ALogP> (874)
5.921

>  <HBA_Count> (874)
0

>  <HBD_Count> (874)
3

>  <Num_RotatableBonds> (874)
8

$$$$
MK-886 (L-663,536).cdx
csChFnd80/03021816112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (875)
2414

>  <Formula> (875)
C27H34ClNO2S

>  <MolWeight> (875)
472.08236

>  <Item Name> (875)
MK-886 (L-663,536)

>  <Catalog Number> (875)
S8236

>  <Synonyms> (875)
L-663536

>  <Target> (875)
Lipoxygenase

>  <Form> (875)
Free Base

>  <URL> (875)
http://www.selleckchem.com/products/mk-886-l-663-536.html

>  <CAS Number> (875)
118414-82-7

>  <ALogP> (875)
8.114

>  <HBA_Count> (875)
1

>  <HBD_Count> (875)
0

>  <Num_RotatableBonds> (875)
8

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/03021816112D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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
    7.2746    4.9000    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (876)
2415

>  <Formula> (876)
C26H26N6O2S

>  <MolWeight> (876)
486.58864

>  <Item Name> (876)
Olmutinib (HM61713, BI 1482694)

>  <Catalog Number> (876)
S8294

>  <Synonyms> (876)
BI 1482694, HM61713, HM71224

>  <Target> (876)
EGFR

>  <Form> (876)
Free Base

>  <URL> (876)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

>  <CAS Number> (876)
1353550-13-6

>  <ALogP> (876)
5.449

>  <HBA_Count> (876)
4

>  <HBD_Count> (876)
2

>  <Num_RotatableBonds> (876)
7

$$$$
IQ-1.cdx
csChFnd80/03021816112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (877)
2432

>  <Formula> (877)
C21H22N4O2

>  <MolWeight> (877)
362.42498

>  <Item Name> (877)
IQ-1

>  <Catalog Number> (877)
S8248

>  <Synonyms> (877)
N/A

>  <Target> (877)
Wnt/beta-catenin

>  <Form> (877)
Free Base

>  <URL> (877)
http://www.selleckchem.com/products/iq-1.html

>  <CAS Number> (877)
331001-62-8

>  <ALogP> (877)
3.005

>  <HBA_Count> (877)
4

>  <HBD_Count> (877)
2

>  <Num_RotatableBonds> (877)
4

$$$$
5-Iodotubercidin.cdx
csChFnd80/03021816112D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (878)
2433

>  <Formula> (878)
C11H13IN4O4

>  <MolWeight> (878)
392.14979

>  <Item Name> (878)
5-Iodotubercidin

>  <Catalog Number> (878)
S8314

>  <Synonyms> (878)
NSC 113939, 5-ITu

>  <Target> (878)
Adenosine Receptor

>  <Form> (878)
Free Base

>  <URL> (878)
http://www.selleckchem.com/products/5-iodotubercidin.html

>  <CAS Number> (878)
24386-93-4

>  <ALogP> (878)
-0.525

>  <HBA_Count> (878)
3

>  <HBD_Count> (878)
4

>  <Num_RotatableBonds> (878)
2

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/03021816112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 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
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (879)
2459

>  <Formula> (879)
C9H5ClINO

>  <MolWeight> (879)
305.49957

>  <Item Name> (879)
Clioquinol

>  <Catalog Number> (879)
S4601

>  <Synonyms> (879)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (879)
Antifection

>  <Form> (879)
Free Base

>  <URL> (879)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (879)
130-26-7

>  <ALogP> (879)
3.016

>  <HBA_Count> (879)
1

>  <HBD_Count> (879)
1

>  <Num_RotatableBonds> (879)
0

$$$$
S4690 Vitamin E.cdx
csChFnd80/03021816112D

 31 32  0  0  0  0  0  0  0  0999 V2000
    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
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    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  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  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
 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> (880)
2466

>  <Formula> (880)
C29H50O2

>  <MolWeight> (880)
430.7061

>  <Item Name> (880)
Vitamin E

>  <Catalog Number> (880)
S4686

>  <Synonyms> (880)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (880)
COX,VEGFR

>  <Form> (880)
Free Base

>  <URL> (880)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (880)
59-02-9

>  <ALogP> (880)
10.44

>  <HBA_Count> (880)
1

>  <HBD_Count> (880)
1

>  <Num_RotatableBonds> (880)
12

$$$$
CCF642.cdx
csChFnd80/03021816112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    1.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1570    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5494    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1188    3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784    4.1176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4882    3.4719    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8506    4.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4782    2.4819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  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  8  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 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 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
  7 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (881)
2471

>  <Formula> (881)
C15H10N2O4S3

>  <MolWeight> (881)
378.4459

>  <Item Name> (881)
CCF642

>  <Catalog Number> (881)
S8281

>  <Synonyms> (881)
AC1LYELL

>  <Target> (881)
Thioredoxin

>  <Form> (881)
Free Base

>  <URL> (881)
http://www.selleckchem.com/products/ccf642.html

>  <CAS Number> (881)
346640-08-2

>  <ALogP> (881)
4.579

>  <HBA_Count> (881)
2

>  <HBD_Count> (881)
0

>  <Num_RotatableBonds> (881)
4

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/03021816112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (882)
2476

>  <Formula> (882)
C26H28N4O4S

>  <MolWeight> (882)
492.58992

>  <Item Name> (882)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (882)
S7625

>  <Synonyms> (882)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (882)
PARP

>  <Form> (882)
Tosylate

>  <URL> (882)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (882)
1038915-73-9

>  <ALogP> (882)
4.267

>  <HBA_Count> (882)
2

>  <HBD_Count> (882)
2

>  <Num_RotatableBonds> (882)
4

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/03021816112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    5.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    3.9944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    0.7493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (883)
2478

>  <Formula> (883)
C13H7Cl2N3O

>  <MolWeight> (883)
292.12018

>  <Item Name> (883)
ITSA-1 (ITSA1)

>  <Catalog Number> (883)
S8323

>  <Synonyms> (883)
N/A

>  <Target> (883)
HDAC

>  <Form> (883)
Free Base

>  <URL> (883)
http://www.selleckchem.com/products/itsa-1-itsa1.html

>  <CAS Number> (883)
200626-61-5

>  <ALogP> (883)
4.418

>  <HBA_Count> (883)
3

>  <HBD_Count> (883)
0

>  <Num_RotatableBonds> (883)
1

$$$$
LY3023414.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (884)
2480

>  <Formula> (884)
C23H26N4O3

>  <MolWeight> (884)
406.47754

>  <Item Name> (884)
LY3023414

>  <Catalog Number> (884)
S8322

>  <Synonyms> (884)
GTPL8918

>  <Target> (884)
Akt

>  <Form> (884)
Free Base

>  <URL> (884)
http://www.selleckchem.com/products/ly3023414.html

>  <CAS Number> (884)
1386874-06-1

>  <ALogP> (884)
1.883

>  <HBA_Count> (884)
4

>  <HBD_Count> (884)
0

>  <Num_RotatableBonds> (884)
5

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/03021816112D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0995    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (885)
2483

>  <Formula> (885)
C24H24FN7O

>  <MolWeight> (885)
445.4920632

>  <Item Name> (885)
Selonsertib (GS-4997)

>  <Catalog Number> (885)
S8292

>  <Synonyms> (885)
N/A

>  <Target> (885)
Caspase

>  <Form> (885)
Free Base

>  <URL> (885)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

>  <CAS Number> (885)
1448428-04-3

>  <ALogP> (885)
4.054

>  <HBA_Count> (885)
5

>  <HBD_Count> (885)
1

>  <Num_RotatableBonds> (885)
6

$$$$
Ellagic acid.cdx
csChFnd80/03021816112D

 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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M  END
>  <Mol_ID> (886)
2503

>  <Formula> (886)
C14H6O8

>  <MolWeight> (886)
302.19264

>  <Item Name> (886)
Ellagic acid

>  <Catalog Number> (886)
S1327

>  <Synonyms> (886)
N/A

>  <Target> (886)
Topoisomerases

>  <Form> (886)
Free Base

>  <URL> (886)
http://www.selleckchem.com/products/Ellagic-acid.html

>  <CAS Number> (886)
476-66-4

>  <ALogP> (886)
1.584

>  <Num_RotatableBonds> (886)
0

$$$$
ALENDRONATE SODIUM (alendronate sodium).cdx
csChFnd80/03021816112D

 18 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (887)
2508

>  <Formula> (887)
C4H19NNaO10P2

>  <MolWeight> (887)
326.131652

>  <Item Name> (887)
Alendronate sodium trihydrate

>  <Catalog Number> (887)
S1624

>  <Synonyms> (887)
N/A

>  <Target> (887)
Others

>  <Form> (887)
Sodium Salt

>  <URL> (887)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

>  <CAS Number> (887)
121268-17-5

>  <ALogP> (887)
-1.825

>  <Num_RotatableBonds> (887)
5

$$$$
3.cdx
csChFnd80/03021816112D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (888)
2513

>  <Formula> (888)
C26H24F4N6O

>  <MolWeight> (888)
512.5019728

>  <Item Name> (888)
Taladegib (LY2940680)

>  <Catalog Number> (888)
S2157

>  <Synonyms> (888)
N/A

>  <Target> (888)
Hedgehog, Smoothened

>  <Form> (888)
Free Base

>  <URL> (888)
http://www.selleckchem.com/products/ly2940680.html

>  <CAS Number> (888)
1258861-20-9

>  <ALogP> (888)
4.892

>  <Num_RotatableBonds> (888)
5

$$$$
Vinblastine sulfate.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (889)
2534

>  <Formula> (889)
C46H60N4O13S

>  <MolWeight> (889)
909.0526

>  <Item Name> (889)
Vinblastine sulfate

>  <Catalog Number> (889)
S4505

>  <Synonyms> (889)
NSC49842

>  <Target> (889)
Microtubule Associated

>  <Form> (889)
Free Base

>  <URL> (889)
http://www.selleckchem.com/products/vinblastine-sulfate.html

>  <CAS Number> (889)
143-67-9

>  <ALogP> (889)
4.28

>  <HBA_Count> (889)
7

>  <HBD_Count> (889)
1

>  <Num_RotatableBonds> (889)
10

$$$$
NS-187.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (890)
2536

>  <Formula> (890)
C30H31F3N8O

>  <MolWeight> (890)
576.6153496

>  <Item Name> (890)
Bafetinib (INNO-406)

>  <Catalog Number> (890)
S1369

>  <Synonyms> (890)
NS-187

>  <Target> (890)
Abl,Lyn

>  <Form> (890)
Free Base

>  <URL> (890)
http://www.selleckchem.com/products/Bafetinib.html

>  <CAS Number> (890)
859212-16-1

>  <ALogP> (890)
4.197

>  <HBA_Count> (890)
5

>  <HBD_Count> (890)
2

>  <Num_RotatableBonds> (890)
9

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (891)
2537

>  <Formula> (891)
C5H5N5S

>  <MolWeight> (891)
167.1917

>  <Item Name> (891)
Thioguanine

>  <Catalog Number> (891)
S1774

>  <Synonyms> (891)
6-Thioguanine

>  <Target> (891)
Others

>  <Form> (891)
Free Base

>  <URL> (891)
http://www.selleckchem.com/products/Thioguanine.html

>  <CAS Number> (891)
154-42-7

>  <ALogP> (891)
0.236

>  <HBA_Count> (891)
2

>  <HBD_Count> (891)
3

>  <Num_RotatableBonds> (891)
0

$$$$
Thiotepa.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (892)
2538

>  <Formula> (892)
C6H12N3PS

>  <MolWeight> (892)
189.218341

>  <Item Name> (892)
Thiotepa (Thioplex)

>  <Catalog Number> (892)
S1775

>  <Synonyms> (892)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide

>  <Target> (892)
Others

>  <Form> (892)
Free Base

>  <URL> (892)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

>  <CAS Number> (892)
52-24-4

>  <ALogP> (892)
-0.762

>  <HBA_Count> (892)
0

>  <HBD_Count> (892)
0

>  <Num_RotatableBonds> (892)
3

$$$$
Arry-380.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (893)
2540

>  <Formula> (893)
C29H27N7O4S

>  <MolWeight> (893)
569.63418

>  <Item Name> (893)
HER2 Inhibitor 1

>  <Catalog Number> (893)
S2752

>  <Synonyms> (893)
N/A

>  <Target> (893)
HER2, EGFR

>  <Form> (893)
Free Base

>  <URL> (893)
http://www.selleckchem.com/products/arry-380.html

>  <CAS Number> (893)
937265-83-3

>  <ALogP> (893)
4.446

>  <HBA_Count> (893)
8

>  <HBD_Count> (893)
2

>  <Num_RotatableBonds> (893)
10

$$$$
MLN-4924.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (894)
2542

>  <Formula> (894)
C21H25N5O4S

>  <MolWeight> (894)
443.5193

>  <Item Name> (894)
Pevonedistat (MLN4924)

>  <Catalog Number> (894)
S7109

>  <Synonyms> (894)
N/A

>  <Target> (894)
E1 Activating

>  <Form> (894)
Free Base

>  <URL> (894)
http://www.selleckchem.com/products/mln-4924.html

>  <CAS Number> (894)
905579-51-3

>  <ALogP> (894)
1.543

>  <HBA_Count> (894)
3

>  <HBD_Count> (894)
3

>  <Num_RotatableBonds> (894)
6

$$$$
LGX818.cdx
csChFnd80/03021816112D

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Encorafenib (LGX818)

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N/A

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Raf

>  <Form> (895)
Free Base

>  <URL> (895)
http://www.selleckchem.com/products/lgx818.html

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1269440-17-6

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3.645

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7

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10

$$$$
GDC0994.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (896)
2546

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C21H18ClFN6O2

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GDC-0994

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ERK

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Free Base

>  <URL> (896)
http://www.selleckchem.com/products/gdc-0994.html

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1453848-26-4

>  <ALogP> (896)
2.798

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4

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2

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6

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/03021816112D

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>  <Mol_ID> (897)
2547

>  <Formula> (897)
C42H40N2O8

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>  <Item Name> (897)
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S8061

>  <Synonyms> (897)
BI-97C1

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Bcl-2

>  <Form> (897)
Free Base

>  <URL> (897)
http://www.selleckchem.com/products/sabutoclax.html

>  <CAS Number> (897)
1228108-65-3

>  <ALogP> (897)
7.549

>  <HBA_Count> (897)
2

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8

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9

$$$$
Chaetocin.cdx
csChFnd80/03021816112D

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Chaetocin

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S8068

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N/A

>  <Target> (898)
Histone Methyltransferase

>  <Form> (898)
Free Base

>  <URL> (898)
http://www.selleckchem.com/products/chaetocin.html

>  <CAS Number> (898)
28097-03-2

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1.621

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4

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4

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3

$$$$
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>  <Formula> (899)
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>  <Item Name> (899)
Midostaurin(PKC412)

>  <Catalog Number> (899)
S8064

>  <Synonyms> (899)
N/A

>  <Target> (899)
PKC

>  <Form> (899)
Free Base

>  <URL> (899)
http://www.selleckchem.com/products/midostaurin-pkc412.html

>  <CAS Number> (899)
120685-11-2

>  <ALogP> (899)
5.279

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4

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1

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3

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/03021816112D

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Free Base

>  <URL> (900)
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1609402-14-3

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3.452

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4

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2

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6

$$$$
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p53

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5608-24-2

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$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (902)
2560

>  <Formula> (902)
C19H11N3Na2O7S2

>  <MolWeight> (902)
503.41608

>  <Item Name> (902)
NSC87877

>  <Catalog Number> (902)
S8182

>  <Synonyms> (902)
N/A

>  <Target> (902)
Others

>  <Form> (902)
sodium salt

>  <URL> (902)
http://www.selleckchem.com/products/nsc87877.html

>  <CAS Number> (902)
56932-43-5

>  <ALogP> (902)
3.899

>  <HBA_Count> (902)
5

>  <HBD_Count> (902)
1

>  <Num_RotatableBonds> (902)
6

$$$$
A-1155463.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (903)
2561

>  <Formula> (903)
C35H32FN5O4S2

>  <MolWeight> (903)
669.7880832

>  <Item Name> (903)
A-1155463

>  <Catalog Number> (903)
S7800

>  <Synonyms> (903)
N/A

>  <Target> (903)
Bcl-2

>  <Form> (903)
hydrochloride

>  <URL> (903)
http://www.selleckchem.com/products/a-1155463.html

>  <CAS Number> (903)
1235034-55-5

>  <ALogP> (903)
4.165

>  <HBA_Count> (903)
5

>  <HBD_Count> (903)
1

>  <Num_RotatableBonds> (903)
12

$$$$
Melphalan.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (904)
2562

>  <Formula> (904)
C13H18Cl2N2O2

>  <MolWeight> (904)
305.20022

>  <Item Name> (904)
Melphalan

>  <Catalog Number> (904)
S8266

>  <Synonyms> (904)
Alkeran, Sarcolysin, L-PAM

>  <Target> (904)
Others

>  <Form> (904)
Free Base

>  <URL> (904)
http://www.selleckchem.com/products/melphalan.html

>  <CAS Number> (904)
148-82-3

>  <ALogP> (904)
-0.113

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1

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1

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8

$$$$
MK-4101.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (905)
2564

>  <Formula> (905)
C24H24F5N5O

>  <MolWeight> (905)
493.472276

>  <Item Name> (905)
MK-4101

>  <Catalog Number> (905)
S8200

>  <Synonyms> (905)
N/A

>  <Target> (905)
Hedgehog/Smoothened

>  <Form> (905)
Free Base

>  <URL> (905)
http://www.selleckchem.com/products/mk-4101.html

>  <CAS Number> (905)
935273-79-3

>  <ALogP> (905)
4.784

>  <HBA_Count> (905)
5

>  <HBD_Count> (905)
0

>  <Num_RotatableBonds> (905)
5

$$$$
VO-Ohpic.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (906)
2565

>  <Formula> (906)
C12H15N2O11V

>  <MolWeight> (906)
414.1958

>  <Item Name> (906)
VO-Ohpic trihydrate

>  <Catalog Number> (906)
S8174

>  <Synonyms> (906)
N/A

>  <Target> (906)
Others

>  <Form> (906)
trihydrate

>  <URL> (906)
http://www.selleckchem.com/products/vo-ohpic.html

>  <CAS Number> (906)
476310-60-8

>  <ALogP> (906)
-0.342

>  <HBA_Count> (906)
7

>  <HBD_Count> (906)
1

>  <Num_RotatableBonds> (906)
0

$$$$
S4711 Esculetin.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (907)
2569

>  <Formula> (907)
C9H6O4

>  <MolWeight> (907)
178.14154

>  <Item Name> (907)
Esculetin

>  <Catalog Number> (907)
S4711

>  <Synonyms> (907)
Cichorigenin|Aesculetin

>  <Target> (907)
Others

>  <Form> (907)
Free Base

>  <URL> (907)
http://www.selleckchem.com/products/esculetin.html

>  <CAS Number> (907)
305-01-1

>  <ALogP> (907)
1.415

>  <HBA_Count> (907)
2

>  <HBD_Count> (907)
2

>  <Num_RotatableBonds> (907)
0

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (908)
2571

>  <Formula> (908)
C17H14N2

>  <MolWeight> (908)
246.30646

>  <Item Name> (908)
3,3'-Diindolylmethane

>  <Catalog Number> (908)
S4728

>  <Synonyms> (908)
DIM

>  <Target> (908)
Others

>  <Form> (908)
Free Base

>  <URL> (908)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

>  <CAS Number> (908)
1968-05-4

>  <ALogP> (908)
4.391

>  <HBA_Count> (908)
0

>  <HBD_Count> (908)
2

>  <Num_RotatableBonds> (908)
2

$$$$
S7801-A-1331852.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (909)
2577

>  <Formula> (909)
C38H38N6O3S

>  <MolWeight> (909)
658.81172

>  <Item Name> (909)
A-1331852

>  <Catalog Number> (909)
S7801

>  <Synonyms> (909)
N/A

>  <Target> (909)
Bcl-2

>  <Form> (909)
Free Base

>  <URL> (909)
http://www.selleckchem.com/products/a-1331852.html

>  <CAS Number> (909)
1430844-80-6

>  <ALogP> (909)
7.295

>  <HBA_Count> (909)
5

>  <HBD_Count> (909)
1

>  <Num_RotatableBonds> (909)
7

$$$$
EAI045.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (910)
2579

>  <Formula> (910)
C19H14FN3O3S

>  <MolWeight> (910)
383.3961632

>  <Item Name> (910)
EAI045

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S8242

>  <Synonyms> (910)
N/A

>  <Target> (910)
EGFR

>  <Form> (910)
Free Base

>  <URL> (910)
http://www.selleckchem.com/products/eai045.html

>  <CAS Number> (910)
1942114-09-1

>  <ALogP> (910)
2.313

>  <HBA_Count> (910)
3

>  <HBD_Count> (910)
2

>  <Num_RotatableBonds> (910)
4

$$$$
KYA1797K.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (911)
2585

>  <Formula> (911)
C17H11KN2O6S2

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442.50734

>  <Item Name> (911)
KYA1797K

>  <Catalog Number> (911)
S8327

>  <Synonyms> (911)
N/A

>  <Target> (911)
Wnt/beta-catenin

>  <Form> (911)
potassium salt

>  <URL> (911)
http://www.selleckchem.com/products/kya1797k.html

>  <CAS Number> (911)
1956356-56-1

>  <ALogP> (911)
3.967

>  <HBA_Count> (911)
4

>  <HBD_Count> (911)
0

>  <Num_RotatableBonds> (911)
7

$$$$
AZD8835.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (912)
2586

>  <Formula> (912)
C22H31N9O3

>  <MolWeight> (912)
469.54004

>  <Item Name> (912)
AZD8835

>  <Catalog Number> (912)
S7966

>  <Synonyms> (912)
N/A

>  <Target> (912)
PI3K

>  <Form> (912)
Free Base

>  <URL> (912)
http://www.selleckchem.com/products/azd8835.html

>  <CAS Number> (912)
1620576-64-8

>  <ALogP> (912)
0.942

>  <HBA_Count> (912)
8

>  <HBD_Count> (912)
2

>  <Num_RotatableBonds> (912)
7

$$$$
BAY-61-3606.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (913)
2588

>  <Formula> (913)
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>  <MolWeight> (913)
463.3172

>  <Item Name> (913)
BAY-61-3606

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S7006

>  <Synonyms> (913)
N/A

>  <Target> (913)
Syk

>  <Form> (913)
dihydrochloride

>  <URL> (913)
http://www.selleckchem.com/products/bay-61-3606.html

>  <CAS Number> (913)
648903-57-5

>  <ALogP> (913)
3.082

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6

>  <HBD_Count> (913)
2

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6

$$$$
RK-33.cdx
csChFnd80/03021816112D

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Others

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1790895-25-8

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Telomerase

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methyl sulfate

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390362-78-4

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M  END
>  <Mol_ID> (918)
2599

>  <Formula> (918)
C36H42N6O

>  <MolWeight> (918)
574.75828

>  <Item Name> (918)
LLY-507

>  <Catalog Number> (918)
S7575

>  <Synonyms> (918)
N/A

>  <Target> (918)
Histone Methyltransferase

>  <Form> (918)
Free Base

>  <URL> (918)
http://www.selleckchem.com/products/lly-507.html

>  <CAS Number> (918)
1793053-37-8

>  <ALogP> (918)
5.851

>  <HBA_Count> (918)
1

>  <HBD_Count> (918)
1

>  <Num_RotatableBonds> (918)
10

$$$$
Deguelin.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (919)
2600

>  <Formula> (919)
C23H22O6

>  <MolWeight> (919)
394.41718

>  <Item Name> (919)
Deguelin

>  <Catalog Number> (919)
S8132

>  <Synonyms> (919)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (919)
Akt

>  <Form> (919)
Free Base

>  <URL> (919)
http://www.selleckchem.com/products/deguelin.html

>  <CAS Number> (919)
522-17-8

>  <ALogP> (919)
3.567

>  <HBA_Count> (919)
6

>  <HBD_Count> (919)
0

>  <Num_RotatableBonds> (919)
2

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (920)
2606

>  <Formula> (920)
C15H14O6

>  <MolWeight> (920)
290.26806

>  <Item Name> (920)
(+)-Catechin

>  <Catalog Number> (920)
S4722

>  <Synonyms> (920)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (920)
Others

>  <Form> (920)
Free Base

>  <URL> (920)
http://www.selleckchem.com/products/catechin.html

>  <CAS Number> (920)
154-23-4

>  <ALogP> (920)
2.021

>  <HBA_Count> (920)
1

>  <HBD_Count> (920)
5

>  <Num_RotatableBonds> (920)
1

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/03021816112D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (921)
2609

>  <Formula> (921)
C22H15F3N4O2

>  <MolWeight> (921)
424.3753096

>  <Item Name> (921)
BAW2881 (NVP-BAW2881)

>  <Catalog Number> (921)
S8189

>  <Synonyms> (921)
N/A

>  <Target> (921)
VEGFR

>  <Form> (921)
Free Base

>  <URL> (921)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

>  <CAS Number> (921)
861875-60-7

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4.56

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4

>  <HBD_Count> (921)
2

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5

$$$$
CPI-0610.cdx
csChFnd80/03021816112D

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M  END
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2610

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C20H16ClN3O2

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365.81294

>  <Item Name> (922)
CPI-0610

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S7853

>  <Synonyms> (922)
N/A

>  <Target> (922)
Epigenetic Reader Domain

>  <Form> (922)
Free Base

>  <URL> (922)
http://www.selleckchem.com/products/cpi-0610.html

>  <CAS Number> (922)
1380087-89-7

>  <ALogP> (922)
3.483

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4

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1

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3

$$$$
GGTI 298.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (923)
2613

>  <Formula> (923)
C29H34F3N3O5S

>  <MolWeight> (923)
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>  <Item Name> (923)
GGTI 298 TFA salt

>  <Catalog Number> (923)
S7466

>  <Synonyms> (923)
N/A

>  <Target> (923)
Transferase

>  <Form> (923)
trifluoroacetat

>  <URL> (923)
http://www.selleckchem.com/products/ggti-298.html

>  <CAS Number> (923)
1217457-86-7

>  <ALogP> (923)
2.733

>  <HBA_Count> (923)
4

>  <HBD_Count> (923)
3

>  <Num_RotatableBonds> (923)
12

$$$$
Alantolactone.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (924)
2615

>  <Formula> (924)
C15H20O2

>  <MolWeight> (924)
232.3181

>  <Item Name> (924)
Alantolactone

>  <Catalog Number> (924)
S8318

>  <Synonyms> (924)
helenin, helenine, Eupatal

>  <Target> (924)
Others

>  <Form> (924)
Free Base

>  <URL> (924)
http://www.selleckchem.com/products/alantolactone.html

>  <CAS Number> (924)
546-43-0

>  <ALogP> (924)
3.311

>  <HBA_Count> (924)
2

>  <HBD_Count> (924)
0

>  <Num_RotatableBonds> (924)
0

$$$$
ML390.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (925)
2616

>  <Formula> (925)
C21H21F3N2O3

>  <MolWeight> (925)
406.3982496

>  <Item Name> (925)
ML390

>  <Catalog Number> (925)
S8382

>  <Synonyms> (925)
N/A

>  <Target> (925)
Dehydrogenase

>  <Form> (925)
Free Base

>  <URL> (925)
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>  <ALogP> (925)
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>  <HBA_Count> (925)
3

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2

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7

$$$$
BDA-366.cdx
csChFnd80/03021816112D

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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/bda-366.html

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1909226-00-1

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NVP-CGM097

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>  <Synonyms> (927)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (927)
E3 Ligase

>  <Form> (927)
Free Base

>  <URL> (927)
http://www.selleckchem.com/products/nvp-cgm097.html

>  <CAS Number> (927)
1313363-54-0

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6.455

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0

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9

$$$$
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>  <Item Name> (928)
BFH772

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VEGFR

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http://www.selleckchem.com/products/bfh772.html

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890128-81-1

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2627

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C25H25F3N2O2

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AZD9496

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S8372

>  <Synonyms> (929)
N/A

>  <Target> (929)
Estrogen/progestogen Receptor

>  <Form> (929)
Free Base

>  <URL> (929)
http://www.selleckchem.com/products/azd9496.html

>  <CAS Number> (929)
1639042-08-2

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2.903

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5

$$$$
NT157.cdx
csChFnd80/03021816112D

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2629

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C16H14BrNO5S

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NT157

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S8228

>  <Synonyms> (930)
N/A

>  <Target> (930)
IGF-1R

>  <Form> (930)
Free Base

>  <URL> (930)
http://www.selleckchem.com/products/nt157.html

>  <CAS Number> (930)
1384426-12-3

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3.721

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0

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6

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5

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/03021816112D

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>  <Mol_ID> (931)
2636

>  <Formula> (931)
C26H24N8O2

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480.52116

>  <Item Name> (931)
ARRY-380 (ONT-380)

>  <Catalog Number> (931)
S8362

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Tucatinib

>  <Target> (931)
HER2

>  <Form> (931)
Free Base

>  <URL> (931)
http://www.selleckchem.com/products/arry-380-ont-380.html

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937263-43-9

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4.744

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7

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2

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6

$$$$
CPI-455.cdx
csChFnd80/03021816112D

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2637

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C16H15ClN4O

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CPI-455 HCl

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>  <Synonyms> (932)
N/A

>  <Target> (932)
Histone Demethylase

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hydrochloride

>  <URL> (932)
http://www.selleckchem.com/products/cpi-455.html

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1628208-23-0(free base)

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$$$$
LY2801653 (Merestinib).cdx
csChFnd80/03021816112D

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XMD16-5

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S8273

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>  <Target> (937)
ACK

>  <Form> (937)
Free Base

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http://www.selleckchem.com/products/xmd16-5.html

>  <CAS Number> (937)
1345098-78-3

>  <ALogP> (937)
2.967

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3

>  <HBD_Count> (937)
3

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3

$$$$
JNJ-42756493 (Erdafitinib).cdx
csChFnd80/03021816112D

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2652

>  <Formula> (938)
C25H30N6O2

>  <MolWeight> (938)
446.5447

>  <Item Name> (938)
JNJ-42756493 (Erdafitinib)

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S8401

>  <Synonyms> (938)
N/A

>  <Target> (938)
FGFR

>  <Form> (938)
Free Base

>  <URL> (938)
http://www.selleckchem.com/products/jnj-42756493-erdafitinib.html

>  <CAS Number> (938)
1346242-81-6

>  <ALogP> (938)
3.943

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1

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9

$$$$
Apoptozole.cdx
csChFnd80/03021816112D

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>  <Formula> (939)
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>  <MolWeight> (939)
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>  <Item Name> (939)
Apoptozole

>  <Catalog Number> (939)
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>  <Synonyms> (939)
Apoptosis Activator VII

>  <Target> (939)
HSP

>  <Form> (939)
Free Base

>  <URL> (939)
http://www.selleckchem.com/products/apoptozole.html

>  <CAS Number> (939)
1054543-47-3

>  <ALogP> (939)
8.042

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4

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1

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$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/03021816112D

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p53

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>  <URL> (940)
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5291-32-7

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S4736 Trapidil.cdx
csChFnd80/03021816112D

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Trapidil

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Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (941)
PDGFR

>  <Form> (941)
Free Base

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15421-84-8

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2663

>  <Formula> (942)
C24H34F6O3

>  <MolWeight> (942)
484.5153792

>  <Item Name> (942)
NSC12

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S7940

>  <Synonyms> (942)
NSC 172285

>  <Target> (942)
FGFR

>  <Form> (942)
Free Base

>  <URL> (942)
http://www.selleckchem.com/products/nsc12.html

>  <CAS Number> (942)
102586-30-1

>  <ALogP> (942)
4.884

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0

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2

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5

$$$$
THZ1.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (943)
2665

>  <Formula> (943)
C31H30Cl3N7O2

>  <MolWeight> (943)
638.9746

>  <Item Name> (943)
THZ1 2HCl

>  <Catalog Number> (943)
S7549

>  <Synonyms> (943)
N/A

>  <Target> (943)
CDK

>  <Form> (943)
dihydrochloride

>  <URL> (943)
http://www.selleckchem.com/products/thz1.html

>  <CAS Number> (943)
1604810-83-4(free base)

>  <ALogP> (943)
6.383

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4

>  <HBD_Count> (943)
4

>  <Num_RotatableBonds> (943)
9

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (944)
2669

>  <Formula> (944)
C30H52O3

>  <MolWeight> (944)
460.73208

>  <Item Name> (944)
(20S)-Protopanaxadiol

>  <Catalog Number> (944)
S4746

>  <Synonyms> (944)
20-Epiprotopanaxadiol

>  <Target> (944)
Others

>  <Form> (944)
Free Base

>  <URL> (944)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

>  <CAS Number> (944)
30636-90-9

>  <ALogP> (944)
5.789

>  <HBA_Count> (944)
0

>  <HBD_Count> (944)
2

>  <Num_RotatableBonds> (944)
4

$$$$
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csChFnd80/03021816112D

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Others

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Monastrol

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N/A

>  <Target> (946)
Kinesin

>  <Form> (946)
Free Base

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>  <CAS Number> (946)
329689-23-8

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Gamma-secretase

>  <Form> (947)
Free Base

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http://www.selleckchem.com/products/ly3039478.html

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1421438-81-4

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$$$$
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EPZ020411 2HCl

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N/A

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Histone Methyltransferase

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dihydrochloride

>  <URL> (948)
http://www.selleckchem.com/products/epz020411.html

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1700663-41-7(free base)

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M  END
>  <Mol_ID> (949)
2679

>  <Formula> (949)
C22H22N4O4S

>  <MolWeight> (949)
438.49948

>  <Item Name> (949)
S49076

>  <Catalog Number> (949)
S8404

>  <Synonyms> (949)
N/A

>  <Target> (949)
c-Met  & FGFR

>  <Form> (949)
Free Base

>  <URL> (949)
http://www.selleckchem.com/products/s49076.html

>  <CAS Number> (949)
1265965-22-7

>  <ALogP> (949)
1.882

>  <HBA_Count> (949)
4

>  <HBD_Count> (949)
2

>  <Num_RotatableBonds> (949)
5

$$$$
ARQ 092.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (950)
2684

>  <Formula> (950)
C27H25ClN6

>  <MolWeight> (950)
468.9806

>  <Item Name> (950)
Miransertib (ARQ 092)HCl

>  <Catalog Number> (950)
S8339

>  <Synonyms> (950)
Miransertib

>  <Target> (950)
Akt

>  <Form> (950)
hydrochloride

>  <URL> (950)
http://www.selleckchem.com/products/arq-092.html

>  <CAS Number> (950)
1313883-00-9

>  <ALogP> (950)
4.98

>  <HBA_Count> (950)
3

>  <HBD_Count> (950)
2

>  <Num_RotatableBonds> (950)
4

$$$$
KRIBB11.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (951)
2687

>  <Formula> (951)
C13H12N6O2

>  <MolWeight> (951)
284.27338

>  <Item Name> (951)
KRIBB11

>  <Catalog Number> (951)
S8402

>  <Synonyms> (951)
N/A

>  <Target> (951)
HSP (e.g. HSP90)

>  <Form> (951)
Free Base

>  <URL> (951)
http://www.selleckchem.com/products/kribb11.html

>  <CAS Number> (951)
342639-96-7

>  <ALogP> (951)
2.654

>  <HBA_Count> (951)
2

>  <HBD_Count> (951)
3

>  <Num_RotatableBonds> (951)
4

$$$$
BP-1-102.cdx
csChFnd80/03021816112D

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 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  2  0  0  0  0
 30 43  2  0  0  0  0
M  END
>  <Mol_ID> (952)
2688

>  <Formula> (952)
C29H27F5N2O6S

>  <MolWeight> (952)
626.591496

>  <Item Name> (952)
BP-1-102

>  <Catalog Number> (952)
S7769

>  <Synonyms> (952)
N/A

>  <Target> (952)
STAT

>  <Form> (952)
Free Base

>  <URL> (952)
http://www.selleckchem.com/products/bp-1-102.html

>  <CAS Number> (952)
1334493-07-0

>  <ALogP> (952)
5.979

>  <HBA_Count> (952)
4

>  <HBD_Count> (952)
1

>  <Num_RotatableBonds> (952)
9

$$$$
OTS514.cdx
csChFnd80/03021816112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    0.1720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    1.4747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  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
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  8 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 13  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 21 26  2  0  0  0  0
M  END
>  <Mol_ID> (953)
2690

>  <Formula> (953)
C21H21ClN2O2S

>  <MolWeight> (953)
400.92164

>  <Item Name> (953)
OTS514 hydrochloride

>  <Catalog Number> (953)
S7652

>  <Synonyms> (953)
N/A

>  <Target> (953)
TOPK

>  <Form> (953)
hydrochloride

>  <URL> (953)
http://www.selleckchem.com/products/ots514.html

>  <CAS Number> (953)
1338540-63-8(free base)

>  <ALogP> (953)
4.147

>  <HBA_Count> (953)
1

>  <HBD_Count> (953)
3

>  <Num_RotatableBonds> (953)
3

$$$$
SAR-020106.cdx
csChFnd80/03021816112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    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    1.4000    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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.5000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
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  2 25  1  0  0  0  0
 14 26  1  0  0  0  0
 25 27  3  0  0  0  0
M  END
>  <Mol_ID> (954)
2691

>  <Formula> (954)
C19H19ClN6O

>  <MolWeight> (954)
382.84676

>  <Item Name> (954)
SAR-020106

>  <Catalog Number> (954)
S7740

>  <Synonyms> (954)
N/A

>  <Target> (954)
Chk

>  <Form> (954)
Free Base

>  <URL> (954)
http://www.selleckchem.com/products/sar-020106.html

>  <CAS Number> (954)
1184843-57-9

>  <ALogP> (954)
3.925

>  <HBA_Count> (954)
4

>  <HBD_Count> (954)
1

>  <Num_RotatableBonds> (954)
6

$$$$
Importazole.cdx
csChFnd80/03021816112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 11 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
M  END
>  <Mol_ID> (955)
2692

>  <Formula> (955)
C20H22N4

>  <MolWeight> (955)
318.41548

>  <Item Name> (955)
Importazole

>  <Catalog Number> (955)
S8446

>  <Synonyms> (955)
N/A

>  <Target> (955)
Others

>  <Form> (955)
Free Base

>  <URL> (955)
http://www.selleckchem.com/products/importazole.html

>  <CAS Number> (955)
662163-81-7

>  <ALogP> (955)
4.841

>  <HBA_Count> (955)
2

>  <HBD_Count> (955)
1

>  <Num_RotatableBonds> (955)
4

$$$$
MI-463.cdx
csChFnd80/03021816112D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3533    2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (956)
2693

>  <Formula> (956)
C24H23F3N6S

>  <MolWeight> (956)
484.5398296

>  <Item Name> (956)
MI-463

>  <Catalog Number> (956)
S7816

>  <Synonyms> (956)
N/A

>  <Target> (956)
Histone Methyltransferase

>  <Form> (956)
Free Base

>  <URL> (956)
http://www.selleckchem.com/products/mi-463.html

>  <CAS Number> (956)
1628317-18-9

>  <ALogP> (956)
5.372

>  <HBA_Count> (956)
2

>  <HBD_Count> (956)
2

>  <Num_RotatableBonds> (956)
6

$$$$
RRx-001.cdx
csChFnd80/03021816112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3356    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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MNK

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BAY 1217389

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Kinesin

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Free Base

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http://www.selleckchem.com/products/bay-1217389.html

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1554458-53-5

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csChFnd80/03021816112D

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2712

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>  <Item Name> (966)
Thiomyristoyl

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TM

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Sirtuin

>  <Form> (966)
Free Base

>  <URL> (966)
http://www.selleckchem.com/products/thiomyristoyl.html

>  <CAS Number> (966)
1429749-41-6

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3

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$$$$
MI-503.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (967)
2713

>  <Formula> (967)
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>  <Target> (967)
Histone Methyltransferase

>  <Form> (967)
Free Base

>  <URL> (967)
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1857417-13-0

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3

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2

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8

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/03021816112D

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 33 42  1  1  0  0  0
M  END
>  <Mol_ID> (968)
2714

>  <Formula> (968)
C30H42N8O3

>  <MolWeight> (968)
562.70628

>  <Item Name> (968)
ASP8273 (Naquotinib)

>  <Catalog Number> (968)
S8412

>  <Synonyms> (968)
N/A

>  <Target> (968)
EGFR

>  <Form> (968)
Free Base

>  <URL> (968)
http://www.selleckchem.com/products/naquotinib-asp8273.html

>  <CAS Number> (968)
1448232-80-1

>  <ALogP> (968)
2.756

>  <HBA_Count> (968)
5

>  <HBD_Count> (968)
2

>  <Num_RotatableBonds> (968)
9

$$$$
PACAP 1-38.cdx
csChFnd80/03021816112D

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2717

>  <Formula> (969)
C203H331N63O53S

>  <MolWeight> (969)
4534.25554

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PACAP 1-38

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S8415

>  <Synonyms> (969)
N/A

>  <Target> (969)
cAMP

>  <Form> (969)
Free Base

>  <URL> (969)
http://www.selleckchem.com/products/pacap-1-38.html

>  <CAS Number> (969)
137061-48-4

>  <ALogP> (969)
-21.727

>  <HBA_Count> (969)
44

>  <HBD_Count> (969)
66

>  <Num_RotatableBonds> (969)
164

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/03021816112D

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>  <Mol_ID> (970)
2719

>  <Formula> (970)
C25H23ClN6O3

>  <MolWeight> (970)
490.94152

>  <Item Name> (970)
ONO-4059 (GS-4059) hydrochloride

>  <Catalog Number> (970)
S8166

>  <Synonyms> (970)
N/A

>  <Target> (970)
BTK

>  <Form> (970)
hydrochloride

>  <URL> (970)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

>  <CAS Number> (970)
1439901-97-9

>  <ALogP> (970)
3.706

>  <HBA_Count> (970)
5

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1

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5

$$$$
Salermide.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (971)
2720

>  <Formula> (971)
C26H22N2O2

>  <MolWeight> (971)
394.46508

>  <Item Name> (971)
Salermide

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>  <Synonyms> (971)
N/A

>  <Target> (971)
Sirtuin

>  <Form> (971)
Free Base

>  <URL> (971)
http://www.selleckchem.com/products/salermide.html

>  <CAS Number> (971)
1105698-15-4

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2

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$$$$
YC-1.cdx
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S7958

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HIF

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csChFnd80/03021816112D

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ABBV-075 (Mivebresib)

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Epigenetic Reader Domain

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Free Base

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1445993-26-9

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3.027

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N/A

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Wnt/beta-catenin

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E7449.cdx
csChFnd80/03021816112D

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PARP

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PI3K

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http://www.selleckchem.com/products/tgr-1202.html

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1532533-67-7

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$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/03021816112D

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>  <Formula> (977)
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>  <Item Name> (977)
Nazartinib (EGF816, NVS-816)

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>  <Synonyms> (977)
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>  <Target> (977)
EGFR

>  <Form> (977)
Free Base

>  <URL> (977)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

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1508250-71-2

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3.705

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DNA/RNA Synthesis

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4

$$$$
OTS964.cdx
csChFnd80/03021816112D

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>  <Target> (979)
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dihydrochloride

>  <URL> (979)
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c-Myc

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FGFR

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PPAR

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Free Base

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http://www.selleckchem.com/products/troglitazone-cs-045.html

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97322-87-7

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2745

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C20H23ClN6O2

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414.88862

>  <Item Name> (985)
GSK2256098

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S8523

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GTPL7939

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FAK

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Free Base

>  <URL> (985)
http://www.selleckchem.com/products/gsk2256098.html

>  <CAS Number> (985)
1224887-10-8

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3.82

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4

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7

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SRT3025 HCl

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Sirtuin activator

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hydrochloride

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2070015-26-6

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CFI-400945

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S7552

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N/A

>  <Target> (988)
PLK

>  <Form> (988)
Free Base

>  <URL> (988)
http://www.selleckchem.com/products/cfi-400945.html

>  <CAS Number> (988)
1338806-73-7

>  <ALogP> (988)
5.169

>  <HBA_Count> (988)
4

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2

>  <Num_RotatableBonds> (988)
6

$$$$
BAY-876.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (989)
2749

>  <Formula> (989)
C24H16F4N6O2

>  <MolWeight> (989)
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>  <Item Name> (989)
BAY-876

>  <Catalog Number> (989)
S8452

>  <Synonyms> (989)
N/A

>  <Target> (989)
GLUT

>  <Form> (989)
Free Base

>  <URL> (989)
http://www.selleckchem.com/products/bay-876.html

>  <CAS Number> (989)
1799753-84-6

>  <ALogP> (989)
4.065

>  <HBA_Count> (989)
4

>  <HBD_Count> (989)
2

>  <Num_RotatableBonds> (989)
6

$$$$
AZD5153.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (990)
2751

>  <Formula> (990)
C36H41N7O6

>  <MolWeight> (990)
667.75404

>  <Item Name> (990)
AZD5153

>  <Catalog Number> (990)
S8344

>  <Synonyms> (990)
N/A

>  <Target> (990)
Epigenetic Reader Domain

>  <Form> (990)
2-Naphthalenecarboxylic acid

>  <URL> (990)
http://www.selleckchem.com/products/azd5153.html

>  <CAS Number> (990)
1869912-40-2

>  <ALogP> (990)
2.347

>  <HBA_Count> (990)
7

>  <HBD_Count> (990)
1

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8

$$$$
YU238259.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (991)
2752

>  <Formula> (991)
C22H22ClN3O4S

>  <MolWeight> (991)
459.94578

>  <Item Name> (991)
YU238259

>  <Catalog Number> (991)
S8379

>  <Synonyms> (991)
N/A

>  <Target> (991)
DNA-PK

>  <Form> (991)
Free Base

>  <URL> (991)
http://www.selleckchem.com/products/yu238259.html

>  <CAS Number> (991)
1943733-16-1

>  <ALogP> (991)
3.076

>  <HBA_Count> (991)
5

>  <HBD_Count> (991)
2

>  <Num_RotatableBonds> (991)
9

$$$$
VLX1570.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (992)
2754

>  <Formula> (992)
C23H17F2N3O6

>  <MolWeight> (992)
469.3943864

>  <Item Name> (992)
VLX1570

>  <Catalog Number> (992)
S8288

>  <Synonyms> (992)
N/A

>  <Target> (992)
DUB

>  <Form> (992)
free base

>  <URL> (992)
http://www.selleckchem.com/products/vlx1570.html

>  <CAS Number> (992)
1431280-51-1

>  <ALogP> (992)
4.385

>  <HBA_Count> (992)
2

>  <HBD_Count> (992)
0

>  <Num_RotatableBonds> (992)
5

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (993)
2755

>  <Formula> (993)
C30H44O7

>  <MolWeight> (993)
516.66616

>  <Item Name> (993)
Ganoderic acid A

>  <Catalog Number> (993)
S4753

>  <Synonyms> (993)
N/A

>  <Target> (993)
others

>  <Form> (993)
free base

>  <URL> (993)
http://www.selleckchem.com/products/ganoderic-acid-a.html

>  <CAS Number> (993)
81907-62-2

>  <ALogP> (993)
2.775

>  <HBA_Count> (993)
4

>  <HBD_Count> (993)
2

>  <Num_RotatableBonds> (993)
6

$$$$
KPT-8602.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (994)
2757

>  <Formula> (994)
C17H10F6N6O

>  <MolWeight> (994)
428.2913192

>  <Item Name> (994)
KPT-8602

>  <Catalog Number> (994)
S8397

>  <Synonyms> (994)
Eltanexor

>  <Target> (994)
XPO1

>  <Form> (994)
free base

>  <URL> (994)
http://www.selleckchem.com/products/kpt-8602.html

>  <CAS Number> (994)
1642300-52-4

>  <ALogP> (994)
2.002

>  <HBA_Count> (994)
5

>  <HBD_Count> (994)
1

>  <Num_RotatableBonds> (994)
6

$$$$
TAS-102.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (995)
2758

>  <Formula> (995)
C29H34Cl2F6N8O12

>  <MolWeight> (995)
871.5230792

>  <Item Name> (995)
TAS-102

>  <Catalog Number> (995)
S8539

>  <Synonyms> (995)
N/A

>  <Target> (995)
others

>  <Form> (995)
hydrochloride

>  <URL> (995)
http://www.selleckchem.com/products/tas-102.html

>  <CAS Number> (995)
733030-01-8

>  <ALogP> (995)
-1.951

>  <HBA_Count> (995)
8

>  <HBD_Count> (995)
8

>  <Num_RotatableBonds> (995)
8

$$$$
CRT0066101.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (996)
2760

>  <Formula> (996)
C18H24Cl2N6O

>  <MolWeight> (996)
411.32876

>  <Item Name> (996)
CRT0066101

>  <Catalog Number> (996)
S8366

>  <Synonyms> (996)
N/A

>  <Target> (996)
PKD1,PKD3,PKD2

>  <Form> (996)
dihydrochloride

>  <URL> (996)
http://www.selleckchem.com/products/crt0066101.html

>  <CAS Number> (996)
1883545-60-5

>  <ALogP> (996)
2.781

>  <HBA_Count> (996)
3

>  <HBD_Count> (996)
3

>  <Num_RotatableBonds> (996)
6

$$$$
RXDX-106 (CEP-40783).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (997)
2766

>  <Formula> (997)
C31H26F2N4O6

>  <MolWeight> (997)
588.5581464

>  <Item Name> (997)
RXDX-106 (CEP-40783)

>  <Catalog Number> (997)
S8570

>  <Synonyms> (997)
N/A

>  <Target> (997)
Axl,c-Met,Tyro3,MER,Tyro3,VEGFR2

>  <Form> (997)
free base

>  <URL> (997)
http://www.selleckchem.com/products/rxdx-106-cep-40783.html

>  <CAS Number> (997)
1437321-24-8

>  <ALogP> (997)
4.572

>  <HBA_Count> (997)
7

>  <HBD_Count> (997)
1

>  <Num_RotatableBonds> (997)
8

$$$$
Senexin A.cdx
csChFnd80/03021816112D

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C17H14N4

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>  <Item Name> (998)
Senexin A

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S8520

>  <Synonyms> (998)
N/A

>  <Target> (998)
CDK19,CDK8

>  <Form> (998)
free base

>  <URL> (998)
http://www.selleckchem.com/products/senexin-a.html

>  <CAS Number> (998)
1366002-50-7

>  <ALogP> (998)
3.519

>  <HBA_Count> (998)
2

>  <HBD_Count> (998)
1

>  <Num_RotatableBonds> (998)
4

$$$$
TMP195.cdx
csChFnd80/03021816112D

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2770

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free base

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1314891-22-9

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6

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1

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7

$$$$
MSC2530818.cdx
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CDK8

>  <Form> (1,000)
free base

>  <URL> (1,000)
http://www.selleckchem.com/products/msc2530818.html

>  <CAS Number> (1,000)
1883423-59-3

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csChFnd80/03021816112D

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>  <Formula> (1,001)
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free base

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Marinopyrrole A (Maritoclax)

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N/A

>  <Target> (1,005)
Mcl-1

>  <Form> (1,005)
free base

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http://www.selleckchem.com/products/marinopyrrole-a-maritoclax.html

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1227962-62-0

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$$$$
Lys05.cdx
csChFnd80/03021816112D

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Autophagy

>  <Form> (1,006)
Trihydrochloride

>  <URL> (1,006)
http://www.selleckchem.com/products/lys05.html

>  <CAS Number> (1,006)
1391426-24-6

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$$$$
FX1.cdx
csChFnd80/03021816112D

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C14H9ClN2O4S2

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FX1

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N/A

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BCL6 BTB

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free base

>  <URL> (1,007)
http://www.selleckchem.com/products/fx1.html

>  <CAS Number> (1,007)
1426138-42-2

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3

$$$$
KRpep-2d.cdx
csChFnd80/03021816112D

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$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/03021816112D

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bichloroacetic acid, BCA

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PDK

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csChFnd80/03021816112D

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ALK,TRK

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HJC0152.cdx
csChFnd80/03021816112D

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hydrochloride

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BGB-283.cdx
csChFnd80/03021816112D

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csChFnd80/03021816112D

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M  END
>  <Mol_ID> (1,021)
2808

>  <Formula> (1,021)
C29H36O6

>  <MolWeight> (1,021)
480.59254

>  <Item Name> (1,021)
Demethylzeylasteral (T-96)

>  <Catalog Number> (1,021)
S3608

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
UGT1A6,UGT2B7

>  <Form> (1,021)
free base

>  <URL> (1,021)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

>  <CAS Number> (1,021)
107316-88-1

>  <ALogP> (1,021)
5.357

>  <HBA_Count> (1,021)
3

>  <HBD_Count> (1,021)
2

>  <Num_RotatableBonds> (1,021)
2

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (1,022)
2810

>  <Formula> (1,022)
C37H42Cl2N2O6

>  <MolWeight> (1,022)
681.64518

>  <Item Name> (1,022)
Berbamine (dihydrochloride)

>  <Catalog Number> (1,022)
S3609

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
NF-¦ÊB,bcr/abl

>  <Form> (1,022)
dihydrochloride

>  <URL> (1,022)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

>  <CAS Number> (1,022)
6078-17-7

>  <ALogP> (1,022)
7.756

>  <HBA_Count> (1,022)
5

>  <HBD_Count> (1,022)
1

>  <Num_RotatableBonds> (1,022)
3

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (1,023)
2811

>  <Formula> (1,023)
C18H16O8

>  <MolWeight> (1,023)
360.31484

>  <Item Name> (1,023)
Rosmarinic acid

>  <Catalog Number> (1,023)
S3612

>  <Synonyms> (1,023)
Rosemary acid

>  <Target> (1,023)
IKK ¦Â

>  <Form> (1,023)
free base

>  <URL> (1,023)
http://www.selleckchem.com/products/rosmarinic-acid.html

>  <CAS Number> (1,023)
20283-92-5

>  <ALogP> (1,023)
2.706

>  <HBA_Count> (1,023)
3

>  <HBD_Count> (1,023)
4

>  <Num_RotatableBonds> (1,023)
7

$$$$
S3606 Fangchinoline.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (1,024)
2815

>  <Formula> (1,024)
C37H40N2O6

>  <MolWeight> (1,024)
608.7233

>  <Item Name> (1,024)
Fangchinoline

>  <Catalog Number> (1,024)
S3606

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
HIV-1

>  <Form> (1,024)
free base

>  <URL> (1,024)
http://www.selleckchem.com/products/fangchinoline.html

>  <CAS Number> (1,024)
33889-68-8

>  <ALogP> (1,024)
6.992

>  <HBA_Count> (1,024)
5

>  <HBD_Count> (1,024)
1

>  <Num_RotatableBonds> (1,024)
3

$$$$
S3616 Asiaticoside.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (1,025)
2827

>  <Formula> (1,025)
C48H78O19

>  <MolWeight> (1,025)
959.12152

>  <Item Name> (1,025)
Asiaticoside

>  <Catalog Number> (1,025)
S3616

>  <Synonyms> (1,025)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,025)
Others

>  <Form> (1,025)
free base

>  <URL> (1,025)
http://www.selleckchem.com/products/asiaticoside.html

>  <CAS Number> (1,025)
16830-15-2

>  <ALogP> (1,025)
-0.101

>  <HBA_Count> (1,025)
7

>  <HBD_Count> (1,025)
12

>  <Num_RotatableBonds> (1,025)
10

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (1,026)
2833

>  <Formula> (1,026)
C37H40N2O6

>  <MolWeight> (1,026)
608.7233

>  <Item Name> (1,026)
(+)-Fangchinoline

>  <Catalog Number> (1,026)
S3611

>  <Synonyms> (1,026)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (1,026)
Others

>  <Form> (1,026)
free base

>  <URL> (1,026)
http://www.selleckchem.com/products/s-s-fangchinoline.html

>  <CAS Number> (1,026)
436-77-1

>  <ALogP> (1,026)
6.992

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5

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3

$$$$
S3613 Scoparone.cdx
csChFnd80/03021816112D

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    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    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
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,027)
2834

>  <Formula> (1,027)
C11H10O4

>  <MolWeight> (1,027)
206.1947

>  <Item Name> (1,027)
Scoparone

>  <Catalog Number> (1,027)
S3613

>  <Synonyms> (1,027)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (1,027)
Others

>  <Form> (1,027)
free base

>  <URL> (1,027)
http://www.selleckchem.com/products/scoparone.html

>  <CAS Number> (1,027)
120-08-1

>  <ALogP> (1,027)
1.866

>  <HBA_Count> (1,027)
4

>  <HBD_Count> (1,027)
0

>  <Num_RotatableBonds> (1,027)
2

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/03021816112D

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    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 17  2  0  0  0  0
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  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,028)
2835

>  <Formula> (1,028)
C15H18O2

>  <MolWeight> (1,028)
230.30222

>  <Item Name> (1,028)
Dehydrocostus Lactone

>  <Catalog Number> (1,028)
S3615

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
IKK¦Â

>  <Form> (1,028)
free base

>  <URL> (1,028)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

>  <CAS Number> (1,028)
477-43-0

>  <ALogP> (1,028)
3.282

>  <HBA_Count> (1,028)
2

>  <HBD_Count> (1,028)
0

>  <Num_RotatableBonds> (1,028)
0

$$$$
S3610 Cordycepin.cdx
csChFnd80/03021816112D

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    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
2838

>  <Formula> (1,029)
C10H13N5O3

>  <MolWeight> (1,029)
251.24192

>  <Item Name> (1,029)
Cordycepin

>  <Catalog Number> (1,029)
S3610

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
Others

>  <Form> (1,029)
free base

>  <URL> (1,029)
http://www.selleckchem.com/products/cordycepin.html

>  <CAS Number> (1,029)
73-03-0

>  <ALogP> (1,029)
-1.308

>  <HBA_Count> (1,029)
4

>  <HBD_Count> (1,029)
3

>  <Num_RotatableBonds> (1,029)
2

$$$$
S3626 Sesamol.cdx
csChFnd80/03021816112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    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
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
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  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
2842

>  <Formula> (1,030)
C7H6O3

>  <MolWeight> (1,030)
138.12074

>  <Item Name> (1,030)
Sesamol

>  <Catalog Number> (1,030)
S3626

>  <Synonyms> (1,030)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (1,030)
Others

>  <Form> (1,030)
free base

>  <URL> (1,030)
http://www.selleckchem.com/products/sesamol.html

>  <CAS Number> (1,030)
533-31-3

>  <ALogP> (1,030)
1.356

>  <HBA_Count> (1,030)
2

>  <HBD_Count> (1,030)
1

>  <Num_RotatableBonds> (1,030)
0

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/03021816112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    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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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,031)
2855

>  <Formula> (1,031)
C9H8O2

>  <MolWeight> (1,031)
148.15862

>  <Item Name> (1,031)
Cinnamic acid

>  <Catalog Number> (1,031)
S3677

>  <Synonyms> (1,031)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (1,031)
Others

>  <Form> (1,031)
free base

>  <URL> (1,031)
http://www.selleckchem.com/products/cinnamic-acid.html

>  <CAS Number> (1,031)
140-10-3

>  <ALogP> (1,031)
1.927

>  <HBA_Count> (1,031)
1

>  <HBD_Count> (1,031)
0

>  <Num_RotatableBonds> (1,031)
2

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/03021816112D

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    2.4249    3.5000    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,032)
2856

>  <Formula> (1,032)
C11H8O3

>  <MolWeight> (1,032)
188.17942

>  <Item Name> (1,032)
2-Methoxy-1,4-naphthoquinone

>  <Catalog Number> (1,032)
S3661

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
PKC

>  <Form> (1,032)
free base

>  <URL> (1,032)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

>  <CAS Number> (1,032)
2348-82-5

>  <ALogP> (1,032)
1.445

>  <HBA_Count> (1,032)
3

>  <HBD_Count> (1,032)
0

>  <Num_RotatableBonds> (1,032)
1

$$$$
S3668 Thymopentin.cdx
csChFnd80/03021816112D

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>  <MolWeight> (1,033)
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Thymopentin

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S3668

>  <Synonyms> (1,033)
TP5

>  <Target> (1,033)
Immunology & Inflammation related

>  <Form> (1,033)
free base

>  <URL> (1,033)
http://www.selleckchem.com/products/thymopentin.html

>  <CAS Number> (1,033)
69558-55-0

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$$$$
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csChFnd80/03021816112D

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>  <Formula> (1,034)
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Trolox

>  <Catalog Number> (1,034)
S3665

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
Vitamin

>  <Form> (1,034)
free base

>  <URL> (1,034)
http://www.selleckchem.com/products/trolox.html

>  <CAS Number> (1,034)
53188-07-1

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1

$$$$
S3725 ELR-510444.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (1,035)
2874

>  <Formula> (1,035)
C19H16N2O2S2

>  <MolWeight> (1,035)
368.47254

>  <Item Name> (1,035)
ELR-510444

>  <Catalog Number> (1,035)
S3725

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
microtubule

>  <Form> (1,035)
free base

>  <URL> (1,035)
http://www.selleckchem.com/products/elr-510444.html

>  <CAS Number> (1,035)
1233948-35-0

>  <ALogP> (1,035)
4.932

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4

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/03021816112D

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>  <Mol_ID> (1,036)
2875

>  <Formula> (1,036)
C9H12Cl2N4O2

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Tipiracil hydrochloride

>  <Catalog Number> (1,036)
S3731

>  <Synonyms> (1,036)
MA-1 hydrochloride

>  <Target> (1,036)
thymidine phosphorylase

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hydrochloride

>  <URL> (1,036)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

>  <CAS Number> (1,036)
183204-72-0

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$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/03021816112D

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2890

>  <Formula> (1,037)
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>  <MolWeight> (1,037)
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O6-Benzylguanine

>  <Catalog Number> (1,037)
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>  <Synonyms> (1,037)
O6-BG

>  <Target> (1,037)
O6-alkylguanine DNA alkyltransferase

>  <Form> (1,037)
free base

>  <URL> (1,037)
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>  <CAS Number> (1,037)
19916-73-5

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3

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (1,038)
2895

>  <Formula> (1,038)
C4H14Cl2N2S2

>  <MolWeight> (1,038)
225.20336

>  <Item Name> (1,038)
Cystamine dihydrochloride

>  <Catalog Number> (1,038)
S3695

>  <Synonyms> (1,038)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (1,038)
Antifection

>  <Form> (1,038)
dihydrochloride

>  <URL> (1,038)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

>  <CAS Number> (1,038)
56-17-7

>  <ALogP> (1,038)
0.491

>  <HBA_Count> (1,038)
0

>  <HBD_Count> (1,038)
2

>  <Num_RotatableBonds> (1,038)
5

$$$$
S3669 Carmustine.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (1,039)
2899

>  <Formula> (1,039)
C5H9Cl2N3O2

>  <MolWeight> (1,039)
214.04986

>  <Item Name> (1,039)
Carmustine

>  <Catalog Number> (1,039)
S3669

>  <Synonyms> (1,039)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (1,039)
Others

>  <Form> (1,039)
free base

>  <URL> (1,039)
http://www.selleckchem.com/products/carmustine.html

>  <CAS Number> (1,039)
154-93-8

>  <ALogP> (1,039)
1.201

>  <HBA_Count> (1,039)
2

>  <HBD_Count> (1,039)
1

>  <Num_RotatableBonds> (1,039)
5

$$$$
Colchicine.cdx
csChFnd80/03021816112D

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    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,040)
2946

>  <Formula> (1,040)
C22H25NO6

>  <MolWeight> (1,040)
399.437

>  <Item Name> (1,040)
Colchicine

>  <Catalog Number> (1,040)
S2284

>  <Synonyms> (1,040)
Colchineos, Colchisol, Colcin

>  <Target> (1,040)
Microtubule Associated inhibitor

>  <Form> (1,040)
free base

>  <URL> (1,040)
http://www.selleckchem.com/products/colchicine.html

>  <CAS Number> (1,040)
64-86-8

>  <ALogP> (1,040)
2.044

>  <HBA_Count> (1,040)
6

>  <HBD_Count> (1,040)
1

>  <Num_RotatableBonds> (1,040)
5

$$$$
Cinchonine.cdx
csChFnd80/03021816112D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,041)
2947

>  <Formula> (1,041)
C19H22N2O

>  <MolWeight> (1,041)
294.39078

>  <Catalog Number> (1,041)
S2283

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Others

>  <Form> (1,041)
free base

>  <URL> (1,041)
http://www.selleckchem.com/products/cinchonine.html

>  <CAS Number> (1,041)
118-10-5

>  <ALogP> (1,041)
2.75

>  <HBA_Count> (1,041)
1

>  <HBD_Count> (1,041)
1

>  <Num_RotatableBonds> (1,041)
3

$$$$
S3666 Ilaprazole.cdx
csChFnd80/03021816112D

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M  END
>  <Mol_ID> (1,042)
2949

>  <Formula> (1,042)
C19H18N4O2S

>  <MolWeight> (1,042)
366.43682

>  <Item Name> (1,042)
Ilaprazole

>  <Catalog Number> (1,042)
S3666

>  <Synonyms> (1,042)
IY-81149

>  <Target> (1,042)
Proton pump,TOPK

>  <Form> (1,042)
free base

>  <URL> (1,042)
http://www.selleckchem.com/products/ilaprazole.html

>  <CAS Number> (1,042)
172152-36-2

>  <ALogP> (1,042)
3.311

>  <HBA_Count> (1,042)
4

>  <HBD_Count> (1,042)
1

>  <Num_RotatableBonds> (1,042)
5

$$$$
S4754 Betulin.cdx
csChFnd80/03021816112D

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    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    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 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,043)
2955

>  <Formula> (1,043)
C30H50O2

>  <MolWeight> (1,043)
442.7168

>  <Item Name> (1,043)
Betulin

>  <Catalog Number> (1,043)
S4754

>  <Synonyms> (1,043)
betulinol, betuline, betulinic alcohol

>  <Target> (1,043)
Others

>  <Form> (1,043)
free base

>  <URL> (1,043)
http://www.selleckchem.com/products/betulin.html

>  <CAS Number> (1,043)
473-98-3

>  <ALogP> (1,043)
6.312

>  <HBA_Count> (1,043)
0

>  <HBD_Count> (1,043)
2

>  <Num_RotatableBonds> (1,043)
2

$$$$
