untitled.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C47H55ClF3N5O6S3

>  <MolWeight> (1)
974.6127096

>  <Item Name> (1)
ABT-263 (Navitoclax)

>  <Catalog Number> (1)
S1001

>  <Synonyms> (1)
N/A

>  <Target> (1)
Bcl-2

>  <Form> (1)
Free Base

>  <URL> (1)
http://www.selleckchem.com/products/ABT-263.html

>  <CAS Number> (1)
923564-51-6

$$$$
Molecule
csChFnd80/12301616362D

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>  <Mol_ID> (2)
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>  <Catalog Number> (2)
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>  <Synonyms> (2)
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>  <Target> (2)
Bcl-2

>  <Form> (2)
Free Base

>  <URL> (2)
http://www.selleckchem.com/products/ABT-737.html

>  <CAS Number> (2)
852808-04-9

>  <ALogP> (2)
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>  <HBA_Count> (2)
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$$$$
untitled.cdx
csChFnd80/12301616362D

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S1029

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CC-5013

>  <Target> (3)
TNF-alpha

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Free Base

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

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191732-72-6

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untitled.cdx

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C21H23N3O4S

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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

>  <URL> (4)
http://www.selleckchem.com/products/Obatoclax-Mesylate.html

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803712-79-0

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1.cdx

$$$$
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40

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548472-68-0

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nutlin-3.cdx

$$$$
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$$$$
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M  END
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365

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C13H11N3O4

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Pomalidomide

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CC-4047

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TNF-alpha, COX

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Free Base

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http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

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19171-19-8

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ALVESCO (ciclesonide).cdx

$$$$
AT101.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (12)
412

>  <Formula> (12)
C32H34O10

>  <MolWeight> (12)
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AT101

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S2812

>  <Synonyms> (12)
N/A

>  <Target> (12)
Bcl-2

>  <Form> (12)
Free Base

>  <URL> (12)
http://www.selleckchem.com/products/at101.html

>  <CAS Number> (12)
866541-93-7

>  <ALogP> (12)
6.388

>  <HBA_Count> (12)
3

>  <HBD_Count> (12)
6

>  <Num_RotatableBonds> (12)
5

>  <Name> (12)
AT101.cdx

$$$$
VX 765.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (13)
629

>  <Formula> (13)
C24H33ClN4O6

>  <MolWeight> (13)
508.99502

>  <Item Name> (13)
Belnacasan (VX-765)

>  <Catalog Number> (13)
S2228

>  <Synonyms> (13)
N/A

>  <Target> (13)
Caspase

>  <Form> (13)
Free Base

>  <URL> (13)
http://www.selleckchem.com/products/VX-765.html

>  <CAS Number> (13)
273404-37-8

>  <ALogP> (13)
1.698

>  <HBA_Count> (13)
6

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3

>  <Num_RotatableBonds> (13)
8

>  <Name> (13)
VX 765.cdx

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (14)
644

>  <Formula> (14)
C20H16N2O5

>  <MolWeight> (14)
364.35144

>  <Item Name> (14)
10-Hydroxycamptothecin

>  <Catalog Number> (14)
S2423

>  <Synonyms> (14)
N/A

>  <Target> (14)
Topoisomerase

>  <Form> (14)
Free Base

>  <URL> (14)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (14)
19685-09-7

>  <ALogP> (14)
1.504

>  <HBA_Count> (14)
4

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1

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1

>  <Name> (14)
10-Hydroxycamptothecin.cdx

$$$$
PAC1.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (15)
878

>  <Formula> (15)
C23H28N4O2

>  <MolWeight> (15)
392.49402

>  <Item Name> (15)
PAC-1

>  <Catalog Number> (15)
S2738

>  <Synonyms> (15)
Procaspase activating compound 1

>  <Target> (15)
Caspase

>  <Form> (15)
Free Base

>  <URL> (15)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (15)
315183-21-2

>  <ALogP> (15)
3.331

>  <HBA_Count> (15)
2

>  <HBD_Count> (15)
2

>  <Num_RotatableBonds> (15)
8

>  <Name> (15)
PAC1.cdx

$$$$
RITA (NSC 652287).cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (16)
994

>  <Formula> (16)
C14H12O3S2

>  <MolWeight> (16)
292.37328

>  <Item Name> (16)
RITA (NSC 652287)

>  <Catalog Number> (16)
S2781

>  <Synonyms> (16)
SOS BISMETHANOL

>  <Target> (16)
p53

>  <Form> (16)
Free Base

>  <URL> (16)
http://www.selleckchem.com/products/rita-nsc-652287.html

>  <CAS Number> (16)
213261-59-7

>  <ALogP> (16)
3.407

>  <HBA_Count> (16)
1

>  <HBD_Count> (16)
2

>  <Num_RotatableBonds> (16)
4

>  <Name> (16)
RITA (NSC 652287).cdx

$$$$
Thalidomide.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (17)
1041

>  <Formula> (17)
C13H10N2O4

>  <MolWeight> (17)
258.2295

>  <Item Name> (17)
Thalidomide

>  <Catalog Number> (17)
S1193

>  <Synonyms> (17)
Thalomid

>  <Target> (17)
Others

>  <Form> (17)
Free Base

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

>  <CAS Number> (17)
50-35-1

>  <ALogP> (17)
0.097

>  <HBA_Count> (17)
4

>  <HBD_Count> (17)
1

>  <Num_RotatableBonds> (17)
1

>  <Name> (17)
Thalidomide.cdx

$$$$
Gambogic acid.cdx
csChFnd80/12301616362D

 46 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (18)
1126

>  <Formula> (18)
C38H44O8

>  <MolWeight> (18)
628.75116

>  <Item Name> (18)
Gambogic Acid

>  <Catalog Number> (18)
S2448

>  <Synonyms> (18)
N/A

>  <Target> (18)
Others

>  <Form> (18)
Free Base

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

>  <CAS Number> (18)
2752-65-0

>  <ALogP> (18)
6.957

>  <HBA_Count> (18)
6

>  <HBD_Count> (18)
1

>  <Num_RotatableBonds> (18)
8

>  <Name> (18)
Gambogic acid.cdx

$$$$
Apoptosis Activator II.cdx
csChFnd80/12301616362D

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Caspase

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p53

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TNF-alpha

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Bcl-2

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1257044-40-8

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ABT-199.cdx

$$$$
Birinapant (TL32711).cdx
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C42H56F2N8O6

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Caspase

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Free Base

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1260251-31-7

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Birinapant (TL32711).cdx

$$$$
Embelin.cdx
csChFnd80/12301616362D

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1412

>  <Formula> (25)
C17H26O4

>  <MolWeight> (25)
294.38594

>  <Item Name> (25)
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S7025

>  <Synonyms> (25)
Embelic Acid

>  <Target> (25)
IAP

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Free Base

>  <URL> (25)
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550-24-3

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Embelin.cdx

$$$$
b-AP15.cdx
csChFnd80/12301616362D

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DUB

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GSK2656157.cdx

$$$$
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 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (35)
1803

>  <Formula> (35)
C25H35ClN4O2S

>  <MolWeight> (35)
491.089

>  <Item Name> (35)
Tenovin-6

>  <Catalog Number> (35)
S4900

>  <Synonyms> (35)
N/A

>  <Target> (35)
p53

>  <Form> (35)
HCl salt

>  <URL> (35)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (35)
1011557-82-6

>  <ALogP> (35)
5.7

>  <HBA_Count> (35)
2

>  <HBD_Count> (35)
3

>  <Num_RotatableBonds> (35)
11

>  <Name> (35)
Tenovin-6 HCl.cdx

$$$$
YH239-EE.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (36)
1814

>  <Formula> (36)
C25H27Cl2N3O4

>  <MolWeight> (36)
504.40558

>  <Item Name> (36)
YH239-EE

>  <Catalog Number> (36)
S7489

>  <Synonyms> (36)
N/A

>  <Target> (36)
Mdm2

>  <Form> (36)
Free Base

>  <URL> (36)
http://www.selleckchem.com/products/yh239-ee.html

>  <CAS Number> (36)
1364488-67-4

>  <ALogP> (36)
4.912

>  <HBA_Count> (36)
4

>  <HBD_Count> (36)
2

>  <Num_RotatableBonds> (36)
9

>  <Name> (36)
YH239-EE.cdx

$$$$
LCL161.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (37)
1917

>  <Formula> (37)
C26H33FN4O3S

>  <MolWeight> (37)
500.6286232

>  <Item Name> (37)
LCL161

>  <Catalog Number> (37)
S7009

>  <Synonyms> (37)
N/A

>  <Target> (37)
IAP

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/lcl161.html

>  <CAS Number> (37)
1005342-46-0

>  <ALogP> (37)
3.785

>  <HBA_Count> (37)
4

>  <HBD_Count> (37)
2

>  <Num_RotatableBonds> (37)
8

>  <Name> (37)
LCL161.cdx

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (38)
1918

>  <Formula> (38)
C15H17ClIN3O3

>  <MolWeight> (38)
449.67125

>  <Item Name> (38)
K-Ras(G12C) inhibitor 12

>  <Catalog Number> (38)
S7331

>  <Synonyms> (38)
N/A

>  <Target> (38)
Rho

>  <Form> (38)
Free Base

>  <URL> (38)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

>  <CAS Number> (38)
1469337-95-8

>  <ALogP> (38)
1.819

>  <HBA_Count> (38)
2

>  <HBD_Count> (38)
2

>  <Num_RotatableBonds> (38)
4

>  <Name> (38)
K-Ras(G12C) inhibitor 12.cdx

$$$$
AGK 2.cdx
csChFnd80/12301616362D

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Sirtuin

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304896-28-4

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Calpain inhibitor-1

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Cysteine Protease

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110044-82-1

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Bcl-2

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Free Base

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518303-20-3

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MI-3 (Menin-MLL Inhibitor)

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Histone Methyltransferase

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Free Base

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MI-3.cdx

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>  <Mol_ID> (43)
1949

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(-)-Nutlin-3

>  <Target> (43)
Mdm2

>  <Form> (43)
Free Base

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http://www.selleckchem.com/products/nutlin-3a.html

>  <CAS Number> (43)
675576-98-4

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Nutlin-3a.cdx

$$$$
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>  <Mol_ID> (44)
1950

>  <Formula> (44)
C30H30Cl2N4O4

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>  <Item Name> (44)
Nutlin-3b

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S8065

>  <Synonyms> (44)
(+)-Nutlin-3

>  <Target> (44)
Mdm2

>  <Form> (44)
Free Base

>  <URL> (44)
http://www.selleckchem.com/products/nutlin-3b.html

>  <CAS Number> (44)
675576-97-3

>  <ALogP> (44)
5.434

>  <HBA_Count> (44)
5

>  <HBD_Count> (44)
1

>  <Num_RotatableBonds> (44)
6

>  <Name> (44)
Nutlin-3b.cdx

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/12301616362D

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>  <Mol_ID> (45)
1954

>  <Formula> (45)
C20H28ClN7O3S

>  <MolWeight> (45)
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>  <Item Name> (45)
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S7634

>  <Synonyms> (45)
N/A

>  <Target> (45)
JAK

>  <Form> (45)
Salt

>  <URL> (45)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

>  <CAS Number> (45)
1369761-01-2

>  <ALogP> (45)
1.862

>  <HBA_Count> (45)
5

>  <HBD_Count> (45)
3

>  <Num_RotatableBonds> (45)
8

>  <Name> (45)
Cerdulatinib (PRT-062070).cdx

$$$$
RG7388.cdx
csChFnd80/12301616362D

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>  <Mol_ID> (46)
1957

>  <Formula> (46)
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>  <Item Name> (46)
Idasanutlin (RG-7388)

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>  <Synonyms> (46)
N/A

>  <Target> (46)
Mdm2

>  <Form> (46)
Free Base

>  <URL> (46)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

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1229705-06-9

>  <ALogP> (46)
3.85

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3

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>  <Name> (46)
RG7388.cdx

$$$$
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N/A

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Histone Methyltransferase

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Free Base

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>  <Formula> (48)
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>  <Target> (48)
ALK

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Free Base

>  <URL> (48)
http://www.selleckchem.com/products/pf-06463922.html

>  <CAS Number> (48)
1454846-35-5

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>  <Mol_ID> (49)
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>  <Formula> (49)
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>  <MolWeight> (49)
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>  <Catalog Number> (49)
S7680

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N/A

>  <Target> (49)
Histone Demethylase

>  <Form> (49)
Free Base

>  <URL> (49)
http://www.selleckchem.com/products/sp2509.html

>  <CAS Number> (49)
1423715-09-6

>  <ALogP> (49)
1.891

>  <HBA_Count> (49)
5

>  <HBD_Count> (49)
2

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>  <Name> (49)
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>  <Mol_ID> (50)
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Epigenetic Reader Domain

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 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (51)
1972

>  <Formula> (51)
C23H26N4O2

>  <MolWeight> (51)
390.47814

>  <Item Name> (51)
EI1

>  <Catalog Number> (51)
S7611

>  <Synonyms> (51)
N/A

>  <Target> (51)
Histone Methyltransferase

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/ei1.html

>  <CAS Number> (51)
1418308-27-6

>  <ALogP> (51)
3.54

>  <HBA_Count> (51)
2

>  <HBD_Count> (51)
2

>  <Num_RotatableBonds> (51)
6

>  <Name> (51)
EI1.cdx

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/12301616362D

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 13  5  1  0  0  0  0
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 16 12  1  0  0  0  0
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 22 24  1  0  0  0  0
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 14 30  2  0  0  0  0
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M  END
>  <Mol_ID> (52)
1976

>  <Formula> (52)
C22H22O8

>  <MolWeight> (52)
414.40528

>  <Item Name> (52)
Picropodophyllin (PPP)

>  <Catalog Number> (52)
S7668

>  <Synonyms> (52)
AXL1717

>  <Target> (52)
IGF-1R

>  <Form> (52)
Free Base

>  <URL> (52)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (52)
477-47-4

>  <ALogP> (52)
2.111

>  <HBA_Count> (52)
7

>  <HBD_Count> (52)
1

>  <Num_RotatableBonds> (52)
4

>  <Name> (52)
S7668-Picropodophyllin (PPP).cdx

$$$$
YK-4-279.cdx
csChFnd80/12301616362D

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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (53)
1977

>  <Formula> (53)
C17H13Cl2NO4

>  <MolWeight> (53)
366.19542

>  <Item Name> (53)
YK-4-279

>  <Catalog Number> (53)
S7679

>  <Synonyms> (53)
N/A

>  <Target> (53)
DNA/RNA Synthesis

>  <Form> (53)
Free Base

>  <URL> (53)
http://www.selleckchem.com/products/yk-4-279.html

>  <CAS Number> (53)
1037184-44-3

>  <ALogP> (53)
2.946

>  <HBA_Count> (53)
3

>  <HBD_Count> (53)
1

>  <Num_RotatableBonds> (53)
4

>  <Name> (53)
YK-4-279.cdx

$$$$
SU 9516.cdx
csChFnd80/12301616362D

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  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (54)
1981

>  <Formula> (54)
C13H11N3O2

>  <MolWeight> (54)
241.24534

>  <Item Name> (54)
SU9516

>  <Catalog Number> (54)
S7636

>  <Synonyms> (54)
N/A

>  <Target> (54)
CDK

>  <Form> (54)
Free Base

>  <URL> (54)
http://www.selleckchem.com/products/su9516.html

>  <CAS Number> (54)
377090-84-1

>  <ALogP> (54)
0.893

>  <HBA_Count> (54)
3

>  <HBD_Count> (54)
2

>  <Num_RotatableBonds> (54)
2

>  <Name> (54)
SU 9516.cdx

$$$$
PND-1186 (VS-471).cdx
csChFnd80/12301616362D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (55)
1987

>  <Formula> (55)
C25H26F3N5O3

>  <MolWeight> (55)
501.5008496

>  <Item Name> (55)
PND-1186 (VS-4718)

>  <Catalog Number> (55)
S7653

>  <Synonyms> (55)
SR-2156

>  <Target> (55)
FAK

>  <Form> (55)
Free Base

>  <URL> (55)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

>  <CAS Number> (55)
1061353-68-1

>  <ALogP> (55)
4.302

>  <HBA_Count> (55)
4

>  <HBD_Count> (55)
3

>  <Num_RotatableBonds> (55)
8

>  <Name> (55)
PND-1186 (VS-471).cdx

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/12301616362D

 33 36  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    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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    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
  3 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 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
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Mol_ID> (56)
1993

>  <Formula> (56)
C23H21Cl2FN4O3

>  <MolWeight> (56)
491.3422432

>  <Item Name> (56)
Poziotinib (HM781-36B)

>  <Catalog Number> (56)
S7358

>  <Synonyms> (56)
NOV120101

>  <Target> (56)
EGFR

>  <Form> (56)
Free Base

>  <URL> (56)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

>  <CAS Number> (56)
1092364-38-9

>  <ALogP> (56)
5.046

>  <HBA_Count> (56)
5

>  <HBD_Count> (56)
1

>  <Num_RotatableBonds> (56)
6

>  <Name> (56)
Poziotinib (HM781-36B, NOV120101).cdx

$$$$
SecinH3.cdx
csChFnd80/12301616362D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4057    1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9681    6.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5844    7.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6280    6.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9580    7.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2443    8.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6719    6.7792    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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  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
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  7 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  7  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (57)
1998

>  <Formula> (57)
C24H20N4O4S

>  <MolWeight> (57)
460.505

>  <Item Name> (57)
SecinH3

>  <Catalog Number> (57)
S7685

>  <Synonyms> (57)
N/A

>  <Target> (57)
Others

>  <Form> (57)
Free Base

>  <URL> (57)
http://www.selleckchem.com/products/secinh3.html

>  <CAS Number> (57)
853625-60-2

>  <ALogP> (57)
4.748

>  <HBA_Count> (57)
6

>  <HBD_Count> (57)
1

>  <Num_RotatableBonds> (57)
7

>  <Name> (57)
SecinH3.cdx

$$$$
FTI 277 HCl.cdx
csChFnd80/12301616362D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (58)
2003

>  <Formula> (58)
C22H30ClN3O3S2

>  <MolWeight> (58)
484.0749

>  <Item Name> (58)
FTI 277 HCl

>  <Catalog Number> (58)
S7465

>  <Synonyms> (58)
N/A

>  <Target> (58)
Transferase

>  <Form> (58)
Salt

>  <URL> (58)
http://www.selleckchem.com/products/fti-277-hcl.html

>  <CAS Number> (58)
180977-34-8

>  <ALogP> (58)
2.897

>  <HBA_Count> (58)
3

>  <HBD_Count> (58)
3

>  <Num_RotatableBonds> (58)
12

>  <Name> (58)
FTI 277 HCl.cdx

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/12301616362D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (59)
2005

>  <Formula> (59)
C24H28Cl2N2O4

>  <MolWeight> (59)
479.39612

>  <Item Name> (59)
SBE 13 HCl

>  <Catalog Number> (59)
S7720

>  <Synonyms> (59)
N/A

>  <Target> (59)
PLK

>  <Form> (59)
Salt

>  <URL> (59)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <CAS Number> (59)
1052532-15-6

>  <ALogP> (59)
4.895

>  <HBA_Count> (59)
5

>  <HBD_Count> (59)
1

>  <Num_RotatableBonds> (59)
11

>  <Name> (59)
SBE 13 hydrochloride.cdx

$$$$
Calpeptin.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (60)
2017

>  <Formula> (60)
C20H30N2O4

>  <MolWeight> (60)
362.4632

>  <Item Name> (60)
Calpeptin

>  <Catalog Number> (60)
S7396

>  <Synonyms> (60)
N/A

>  <Target> (60)
Cysteine Protease

>  <Form> (60)
Free Base

>  <URL> (60)
http://www.selleckchem.com/products/calpeptin.html

>  <CAS Number> (60)
117591-20-5

>  <ALogP> (60)
3.8

>  <HBA_Count> (60)
4

>  <HBD_Count> (60)
2

>  <Num_RotatableBonds> (60)
12

>  <Name> (60)
Calpeptin.cdx

$$$$
LM-3573.cdx
csChFnd80/12301616362D

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>  <Mol_ID> (61)
2029

>  <Formula> (61)
C22H28ClN7O3S

>  <MolWeight> (61)
506.02082

>  <Item Name> (61)
Dasatinib Monohydrate

>  <Catalog Number> (61)
S7782

>  <Synonyms> (61)
BMS-354825 Monohydrate

>  <Target> (61)
Src

>  <Form> (61)
Free Base

>  <URL> (61)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

>  <CAS Number> (61)
863127-77-9

>  <ALogP> (61)
3.232

>  <HBA_Count> (61)
4

>  <HBD_Count> (61)
3

>  <Num_RotatableBonds> (61)
7

>  <Name> (61)
LM-3573.cdx

$$$$
LM-3572.cdx
csChFnd80/12301616362D

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>  <Mol_ID> (62)
2030

>  <Formula> (62)
C22H27FN4O2

>  <MolWeight> (62)
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>  <Item Name> (62)
Sunitinib

>  <Catalog Number> (62)
S7781

>  <Synonyms> (62)
SU11248

>  <Target> (62)
PDGFR

>  <Form> (62)
Free Base

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

>  <CAS Number> (62)
557795-19-4

>  <ALogP> (62)
2.997

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2

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3

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7

>  <Name> (62)
LM-3572.cdx

$$$$
SAR405838 (MI-773).cdx
csChFnd80/12301616362D

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A   89
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M  CFW   7 BOND_GSTEREO 4
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M  END
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2049

>  <Formula> (66)
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>  <MolWeight> (66)
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IAP

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Free Base

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http://www.selleckchem.com/products/bv-6.html

>  <CAS Number> (66)
1001600-56-1

>  <ALogP> (66)
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BV-6.cdx

$$$$
Purvalanol A.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (67)
2055

>  <Formula> (67)
C19H25ClN6O

>  <MolWeight> (67)
388.8944

>  <Item Name> (67)
Purvalanol A

>  <Catalog Number> (67)
S7793

>  <Synonyms> (67)
N/A

>  <Target> (67)
CDK

>  <Form> (67)
Free Base

>  <URL> (67)
http://www.selleckchem.com/products/purvalanol-a.html

>  <CAS Number> (67)
212844-53-6

>  <ALogP> (67)
4.462

>  <HBA_Count> (67)
3

>  <HBD_Count> (67)
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>  <Num_RotatableBonds> (67)
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>  <Name> (67)
Purvalanol A.cdx

$$$$
Anisomycin.cdx
csChFnd80/12301616362D

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>  <Mol_ID> (68)
2059

>  <Formula> (68)
C14H19NO4

>  <MolWeight> (68)
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>  <Item Name> (68)
Anisomycin

>  <Catalog Number> (68)
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>  <Synonyms> (68)
Flagecidin

>  <Target> (68)
JNK

>  <Form> (68)
Free Base

>  <URL> (68)
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>  <CAS Number> (68)
22862-76-6

>  <ALogP> (68)
0.877

>  <HBA_Count> (68)
3

>  <HBD_Count> (68)
2

>  <Num_RotatableBonds> (68)
5

>  <Name> (68)
Anisomycin.cdx

$$$$
BG45.cdx
csChFnd80/12301616362D

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HDAC

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>  <CAS Number> (69)
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>  <Name> (69)
BG45.cdx

$$$$
PLX3397.cdx
csChFnd80/12301616362D

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BI-847325.cdx

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M  END
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2120

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CPI-360

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Histone Methyltransferase

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Free Base

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http://www.selleckchem.com/products/cpi-360.html

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1802175-06-9

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2.071

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CPI-360.cdx

$$$$
ONO-4059.cdx
csChFnd80/12301616362D

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2121

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C25H24N6O3

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S7877

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ONO-WG-307

>  <Target> (78)
BTK

>  <Form> (78)
Free Base

>  <URL> (78)
http://www.selleckchem.com/products/ono-4059.html

>  <CAS Number> (78)
1351635-67-0

>  <ALogP> (78)
3.38

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5

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1

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5

>  <Name> (78)
ONO-4059.cdx

$$$$
MMAE.cdx
csChFnd80/12301616362D

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M  END
>  <Mol_ID> (79)
2124

>  <Formula> (79)
C39H67N5O7

>  <MolWeight> (79)
717.97858

>  <Item Name> (79)
Monomethyl auristatin E (MMAE)

>  <Catalog Number> (79)
S7721

>  <Synonyms> (79)
N/A

>  <Target> (79)
Others

>  <Form> (79)
Free Base

>  <URL> (79)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

>  <CAS Number> (79)
474645-27-7

>  <ALogP> (79)
3.46

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6

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4

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20

>  <Name> (79)
MMAE.cdx

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/12301616362D

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$$$$
UNC2025.cdx
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Caspase-3 Inhibitor

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Caspase

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Free Base

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http://www.selleckchem.com/products/z-devd-fmk.html

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210344-95-9

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Z-DEVD-FMK.cdx

$$$$
NSC59984.cdx
csChFnd80/12301616362D

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p53

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Free Base

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803647-40-7

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0

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>  <Name> (92)
NSC59984.cdx

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/12301616362D

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N/A

>  <Target> (93)
Caspase

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

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Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx

$$$$
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csChFnd80/12301616362D

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Caspase

>  <Form> (94)
Free Base

>  <URL> (94)
http://www.selleckchem.com/products/q-vd-oph.html

>  <CAS Number> (94)
1135695-98-5

>  <ALogP> (94)
3.397

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6

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2

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11

>  <Name> (94)
Q-VD-OPh.cdx

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/12301616362D

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2408

>  <Formula> (95)
C29H33NO5

>  <MolWeight> (95)
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>  <Item Name> (95)
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>  <Catalog Number> (95)
S7911

>  <Synonyms> (95)
N/A

>  <Target> (95)
PD-1/PD-L1

>  <Form> (95)
Free Base

>  <URL> (95)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

>  <CAS Number> (95)
1675201-83-8

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>  <Name> (95)
PD-1PD-L1 inhibitor 1.cdx

$$$$
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csChFnd80/12301616362D

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C38H40N10

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p53

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81624-55-7

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4

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>  <Name> (96)
NSC348884.cdx

$$$$
GSK481.cdx
csChFnd80/12301616362D

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TNF-alpha

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$$$$
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Caspase

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NQDI-1.cdx

$$$$
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2643

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>  <Synonyms> (99)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (99)
Caspase

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Free Base

>  <URL> (99)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

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Emricasan (IDN-6556, PF-03491390).cdx

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/12301616362D

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>  <CAS Number> (100)
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>  <ALogP> (100)
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Selonsertib (GS-4997).cdx

$$$$
AT-406.cdx
csChFnd80/12301616362D

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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  1  0  0  0
 39 40  1  0  0  0  0
 20 22  1  1  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (101)
2656

>  <Formula> (101)
C32H43N5O4

>  <MolWeight> (101)
561.71492

>  <Item Name> (101)
AT-406

>  <Catalog Number> (101)
S2754

>  <Synonyms> (101)
N/A

>  <Target> (101)
IAP

>  <URL> (101)
http://www.selleckchem.com/products/at-406.html

>  <CAS Number> (101)
1071992-99-8, 1071992-57-8 (HCl)

>  <ALogP> (101)
2.264

>  <HBA_Count> (101)
4

>  <HBD_Count> (101)
3

>  <Num_RotatableBonds> (101)
9

>  <Name> (101)
AT-406.cdx

$$$$
