ABT-888(Veliparib).cdx
csChFnd80/03021816062D

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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
csChFnd80/03021816062D

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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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3

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2

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5

$$$$
untitled.cdx
csChFnd80/03021816062D

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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
csChFnd80/03021816062D

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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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>  <Mol_ID> (5)
5

>  <Formula> (5)
C31H33N5O4

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539.62482

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

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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

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4

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2

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8

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/03021816062D

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>  <Mol_ID> (6)
6

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

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>  <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

$$$$
Dasatinib.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (7)
9

>  <Formula> (7)
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>  <MolWeight> (7)
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>  <Item Name> (7)
Dasatinib (BMS-354825)

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>  <Synonyms> (7)
Sprycel

>  <Target> (7)
Src, Bcr-Abl, c-Kit

>  <Form> (7)
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>  <URL> (7)
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>  <CAS Number> (7)
302962-49-8

>  <ALogP> (7)
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4

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3

>  <Num_RotatableBonds> (7)
7

$$$$
untitled.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (8)
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>  <Formula> (8)
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>  <Item Name> (8)
Gefitinib (ZD1839)

>  <Catalog Number> (8)
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>  <Synonyms> (8)
ZD-1839

>  <Target> (8)
EGFR

>  <Form> (8)
Free Base

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1

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>  <Form> (9)
Free Base

>  <URL> (9)
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>  <CAS Number> (9)
923564-51-6

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$$$$

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$$$$
untitled.cdx
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M  END
>  <Mol_ID> (11)
13

>  <Formula> (11)
C21H18FN5O

>  <MolWeight> (11)
375.3989232

>  <Item Name> (11)
Linifanib (ABT-869)

>  <Catalog Number> (11)
S1003

>  <Synonyms> (11)
AL-39324

>  <Target> (11)
PDGFR, VEGFR

>  <Form> (11)
Free Base

>  <URL> (11)
http://www.selleckchem.com/products/ABT-869.html

>  <CAS Number> (11)
796967-16-3

>  <ALogP> (11)
4.169

>  <HBA_Count> (11)
2

>  <HBD_Count> (11)
4

>  <Num_RotatableBonds> (11)
3

$$$$
untitled.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (12)
15

>  <Formula> (12)
C13H13N3O3

>  <MolWeight> (12)
259.26062

>  <Item Name> (12)
Lenalidomide (CC-5013)

>  <Catalog Number> (12)
S1029

>  <Synonyms> (12)
CC-5013

>  <Target> (12)
TNF-alpha

>  <Form> (12)
Free Base

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

>  <CAS Number> (12)
191732-72-6

>  <ALogP> (12)
-0.515

>  <HBA_Count> (12)
3

>  <HBD_Count> (12)
2

>  <Num_RotatableBonds> (12)
1

$$$$
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csChFnd80/03021816062D

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>  <Mol_ID> (13)
16

>  <Formula> (13)
C22H29N5O9P2

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>  <Item Name> (13)
Motesanib Diphosphate (AMG-706)

>  <Catalog Number> (13)
S1032

>  <Synonyms> (13)
AMG-706

>  <Target> (13)
VEGFR, PDGFR, c-Kit

>  <Form> (13)
Diphosphate

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

>  <CAS Number> (13)
857876-30-3

>  <ALogP> (13)
1.783

>  <HBA_Count> (13)
3

>  <HBD_Count> (13)
3

>  <Num_RotatableBonds> (13)
5

$$$$
untitled.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (14)
17

>  <Formula> (14)
C28H22F3N7O

>  <MolWeight> (14)
529.5157896

>  <Item Name> (14)
Nilotinib (AMN-107)

>  <Catalog Number> (14)
S1033

>  <Synonyms> (14)
Tasigna

>  <Target> (14)
Bcr-Abl

>  <Form> (14)
Free Base

>  <URL> (14)
http://www.selleckchem.com/products/Nilotinib.html

>  <CAS Number> (14)
641571-10-0

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untitled.cdx
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PD0325901

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S1036

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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/PD-0325901.html

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391210-10-9

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2.578

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2

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7

$$$$
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PI-103

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>  <Target> (16)
DNA-PK, PI3K, mTOR

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Free Base

>  <URL> (16)
http://www.selleckchem.com/products/PI-103.html

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371935-74-9

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2.798

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5

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1

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$$$$
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>  <Mol_ID> (17)
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Rapamycin (Sirolimus)

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mTOR

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53123-88-9

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$$$$

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 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (18)
24

>  <Formula> (18)
C28H24ClF3N4O6S

>  <MolWeight> (18)
637.0265696

>  <Item Name> (18)
Sorafenib Tosylate

>  <Catalog Number> (18)
S1040

>  <Synonyms> (18)
Bay 43-9006

>  <Target> (18)
VEGFR, PDGFR, Raf

>  <Form> (18)
Tosylate

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

>  <CAS Number> (18)
475207-59-1

>  <ALogP> (18)
5.824

>  <HBA_Count> (18)
4

>  <HBD_Count> (18)
3

>  <Num_RotatableBonds> (18)
7

$$$$
Trichostatin A.cdx
csChFnd80/03021816062D

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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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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (19)
25

>  <Formula> (19)
C17H22N2O3

>  <MolWeight> (19)
302.36818

>  <Item Name> (19)
Trichostatin A (TSA)

>  <Catalog Number> (19)
S1045

>  <Synonyms> (19)
TSA

>  <Target> (19)
HDAC

>  <Form> (19)
Free Base

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

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

>  <ALogP> (19)
2.772

>  <HBA_Count> (19)
2

>  <HBD_Count> (19)
1

>  <Num_RotatableBonds> (19)
6

$$$$
vorinostat.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (20)
27

>  <Formula> (20)
C14H20N2O3

>  <MolWeight> (20)
264.3202

>  <Item Name> (20)
Vorinostat (SAHA, MK0683)

>  <Catalog Number> (20)
S1047

>  <Synonyms> (20)
Zolinza, MK-0683

>  <Target> (20)
HDAC

>  <Form> (20)
Free Base

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

>  <CAS Number> (20)
149647-78-9

>  <ALogP> (20)
2.005

>  <HBA_Count> (20)
2

>  <HBD_Count> (20)
2

>  <Num_RotatableBonds> (20)
8

$$$$
untitled.cdx
csChFnd80/03021816062D

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 20  9  1  0  0  0  0
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M  END
>  <Mol_ID> (21)
28

>  <Formula> (21)
C23H28N8OS

>  <MolWeight> (21)
464.58642

>  <Item Name> (21)
VX-680 (MK-0457, Tozasertib)

>  <Catalog Number> (21)
S1048

>  <Synonyms> (21)
N/A

>  <Target> (21)
Aurora Kinase

>  <Form> (21)
Free Base

>  <URL> (21)
http://www.selleckchem.com/products/VX-680(MK-0457).html

>  <CAS Number> (21)
639089-54-6

>  <ALogP> (21)
4.445

>  <HBA_Count> (21)
4

>  <HBD_Count> (21)
3

>  <Num_RotatableBonds> (21)
7

$$$$
Y-27632 2HCL.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (22)
29

>  <Formula> (22)
C14H23Cl2N3O

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320.25792

>  <Item Name> (22)
Y-27632 2HCl

>  <Catalog Number> (22)
S1049

>  <Synonyms> (22)
N/A

>  <Target> (22)
ROCK

>  <Form> (22)
Dihydrochloride

>  <URL> (22)
http://www.selleckchem.com/products/Y-27632.html

>  <CAS Number> (22)
129830-38-2

>  <ALogP> (22)
1.871

>  <HBA_Count> (22)
2

>  <HBD_Count> (22)
2

>  <Num_RotatableBonds> (22)
3

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (23)
30

>  <Formula> (23)
C19H20N4O2S2

>  <MolWeight> (23)
400.5177

>  <Item Name> (23)
Elesclomol (STA-4783)

>  <Catalog Number> (23)
S1052

>  <Synonyms> (23)
STA-4783

>  <Target> (23)
HSP

>  <Form> (23)
Free Base

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

>  <CAS Number> (23)
488832-69-5

>  <ALogP> (23)
2.885

>  <HBA_Count> (23)
2

>  <HBD_Count> (23)
2

>  <Num_RotatableBonds> (23)
8

$$$$
untitled.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (24)
31

>  <Formula> (24)
C21H20N4O3

>  <MolWeight> (24)
376.4085

>  <Item Name> (24)
Entinostat (MS-275, SNDX-275)

>  <Catalog Number> (24)
S1053

>  <Synonyms> (24)
SNDX-275

>  <Target> (24)
HDAC

>  <Form> (24)
Free Base

>  <URL> (24)
http://www.selleckchem.com/products/MS-275.html

>  <CAS Number> (24)
209783-80-2

>  <ALogP> (24)
2.071

>  <HBA_Count> (24)
4

>  <HBD_Count> (24)
3

>  <Num_RotatableBonds> (24)
7

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (25)
32

>  <Formula> (25)
C32H29N5O2

>  <MolWeight> (25)
515.60496

>  <Item Name> (25)
Enzastaurin (LY317615)

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S1055

>  <Synonyms> (25)
N/A

>  <Target> (25)
PKC

>  <Form> (25)
Free Base

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

>  <CAS Number> (25)
170364-57-5

>  <ALogP> (25)
4.32

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3

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1

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5

$$$$
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Obatoclax mesylate (GX15-070)

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N/A

>  <Target> (26)
Bcl-2

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Mesylate

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

>  <CAS Number> (26)
803712-79-0

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3.757

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2

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2

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3

$$$$
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csChFnd80/03021816062D

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>  <Mol_ID> (27)
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Olaparib (AZD2281, Ku-0059436)

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S1060

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KU-0059436

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PARP

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Free Base

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http://www.selleckchem.com/products/AZD2281(Olaparib).html

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763113-22-0

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2.127

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1

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4

$$$$
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35

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C30H30Cl2N4O4

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Nutlin-3

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Mdm2

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Free Base

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548472-68-0

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5

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1

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$$$$
untitled.cdx
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$$$$
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M  END
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38

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C22H16N4O3

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N/A

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TGF-beta/Smad

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Free Base

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http://www.selleckchem.com/products/SB-431542.html

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301836-41-9

>  <ALogP> (30)
3.447

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5

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2

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4

$$$$
NVP-AUY922 .cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (31)
39

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C26H31N3O5

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465.54144

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AUY922 (NVP-AUY922)

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S1069

>  <Synonyms> (31)
N/A

>  <Target> (31)
HSP

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/NVP-AUY922.html

>  <CAS Number> (31)
747412-49-3

>  <ALogP> (31)
4.069

>  <HBA_Count> (31)
4

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3

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7

$$$$
1.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (32)
40

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C19H21F2N7O2

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ZSTK474

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S1072

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N/A

>  <Target> (32)
PI3K

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Free Base

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http://www.selleckchem.com/products/ZSTK474.html

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475110-96-4

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3.366

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6

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0

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4

$$$$
1.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (33)
41

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S1075

>  <Synonyms> (33)
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>  <Target> (33)
GSK-3

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Free Base

>  <URL> (33)
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>  <CAS Number> (33)
280744-09-4

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2

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2

$$$$

csChFnd80/03021816062D

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MK-2206 dihydrochloride

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N/A

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Akt

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Dihydrochloride

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http://www.selleckchem.com/products/MK-2206.html

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1032350-13-2

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4.183

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2

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untitled.cdx
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44

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C28H30ClN5O4S

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SU11274

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S1080

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PKI-SU11274

>  <Target> (35)
c-Met

>  <Form> (35)
Free Base

>  <URL> (35)
http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (35)
658084-23-2

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3.477

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4

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2

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5

$$$$
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>  <Mol_ID> (36)
45

>  <Formula> (36)
C19H14Cl2N2O3S

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>  <Item Name> (36)
Vismodegib (GDC-0449)

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S1082

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N/A

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Hedgehog, P-gp

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Free Base

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http://www.selleckchem.com/products/GDC-0449.html

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879085-55-9

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4.265

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4

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1

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$$$$
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>  <Mol_ID> (37)
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>  <Item Name> (37)
Belinostat (PXD101)

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S1085

>  <Synonyms> (37)
N/A

>  <Target> (37)
HDAC

>  <Form> (37)
Free Base

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

>  <CAS Number> (37)
414864-00-9

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1.8

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3

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$$$$
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PARP

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160003-66-7

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1.304

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1

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1

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CRA-02478

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HDAC

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Free Base

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http://www.selleckchem.com/products/PCI-24781.html

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783355-60-2

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2.353

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2

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ATM

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$$$$
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N/A

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IGF-1R

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Free Base

>  <URL> (41)
http://www.selleckchem.com/products/GSK1904529A.html

>  <CAS Number> (41)
1089283-49-7

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6.571

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8

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2

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12

$$$$
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>  <Mol_ID> (42)
52

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C19H16N8O

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372.38334

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PF-04217903

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S1094

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N/A

>  <Target> (42)
c-Met

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/PF-04217903.html

>  <CAS Number> (42)
956905-27-4

>  <ALogP> (42)
1.561

>  <HBA_Count> (42)
6

>  <HBD_Count> (42)
1

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5

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>  <Mol_ID> (43)
54

>  <Formula> (43)
C19H21FN3O5P

>  <MolWeight> (43)
421.3593042

>  <Item Name> (43)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Catalog Number> (43)
S1098

>  <Synonyms> (43)
AG-014447

>  <Target> (43)
PARP

>  <Form> (43)
Phosphate

>  <URL> (43)
http://www.selleckchem.com/products/AG-014699.html

>  <CAS Number> (43)
459868-92-9

>  <ALogP> (43)
2.49

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1

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3

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3

$$$$
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>  <Mol_ID> (44)
56

>  <Formula> (44)
C20H17Cl3N4

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419.73478

>  <Item Name> (44)
Vatalanib (PTK787) 2HCl

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S1101

>  <Synonyms> (44)
ZK222584

>  <Target> (44)
VEGFR, c-Kit, Flt

>  <Form> (44)
Dihydrochloride

>  <URL> (44)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

>  <CAS Number> (44)
212141-51-0

>  <ALogP> (44)
5.469

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3

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1

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4

$$$$
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>  <Mol_ID> (45)
59

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C19H18N4O2

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334.37182

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GDC-0879

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S1104

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N/A

>  <Target> (45)
Raf

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/GDC-0879.html

>  <CAS Number> (45)
905281-76-7

>  <ALogP> (45)
2.387

>  <HBA_Count> (45)
3

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1

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4

$$$$
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N/A

>  <Target> (47)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

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Free Base

>  <URL> (47)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

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827318-97-8

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PLK

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c-Met

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M  END
>  <Mol_ID> (50)
69

>  <Formula> (50)
C53H83NO14

>  <MolWeight> (50)
958.22442

>  <Item Name> (50)
Everolimus (RAD001)

>  <Catalog Number> (50)
S1120

>  <Synonyms> (50)
Certican, Zortress, Afinitor

>  <Target> (50)
mTOR

>  <Form> (50)
Free Base

>  <URL> (50)
http://www.selleckchem.com/products/Everolimus(RAD001).html

>  <CAS Number> (50)
159351-69-6

>  <ALogP> (50)
6.164

>  <HBA_Count> (50)
11

>  <HBD_Count> (50)
2

>  <Num_RotatableBonds> (50)
9

$$$$
TW 37.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (51)
70

>  <Formula> (51)
C33H35NO6S

>  <MolWeight> (51)
573.6991

>  <Item Name> (51)
TW-37

>  <Catalog Number> (51)
S1121

>  <Synonyms> (51)
N/A

>  <Target> (51)
Bcl-2

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/TW-37.html

>  <CAS Number> (51)
877877-35-5

>  <ALogP> (51)
7.56

>  <HBA_Count> (51)
3

>  <HBD_Count> (51)
4

>  <Num_RotatableBonds> (51)
8

$$$$
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M  END
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71

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Mocetinostat (MGCD0103)

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S1122

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N/A

>  <Target> (52)
HDAC

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Free Base

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

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726169-73-9

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2.798

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4

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3

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6

$$$$
SRT1720.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (53)
72

>  <Formula> (53)
C25H24ClN7OS

>  <MolWeight> (53)
506.02236

>  <Item Name> (53)
SRT1720 HCl

>  <Catalog Number> (53)
S1129

>  <Synonyms> (53)
N/A

>  <Target> (53)
Sirtuin

>  <Form> (53)
Hydrochloride

>  <URL> (53)
http://www.selleckchem.com/products/SRT1720.html

>  <CAS Number> (53)
1001645-58-4

>  <ALogP> (53)
3.018

>  <HBA_Count> (53)
4

>  <HBD_Count> (53)
2

>  <Num_RotatableBonds> (53)
5

$$$$
mln8237.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (54)
74

>  <Formula> (54)
C27H20ClFN4O4

>  <MolWeight> (54)
518.9235032

>  <Item Name> (54)
MLN8237 (Alisertib)

>  <Catalog Number> (54)
S1133

>  <Synonyms> (54)
Alisertib

>  <Target> (54)
Aurora Kinase

>  <Form> (54)
Free Base

>  <URL> (54)
http://www.selleckchem.com/products/MLN8237.html

>  <CAS Number> (54)
1028486-01-2

>  <ALogP> (54)
5.954

>  <HBA_Count> (54)
6

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1

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6

$$$$
untitled.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (55)
77

>  <Formula> (55)
C19H18F3N3O6

>  <MolWeight> (55)
441.3579296

>  <Item Name> (55)
Andarine (GTX-007)

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S1140

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GTX-007

>  <Target> (55)
Androgen Receptor

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Free Base

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

>  <CAS Number> (55)
401900-40-1

>  <ALogP> (55)
2.314

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3

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2

>  <Num_RotatableBonds> (55)
8

$$$$
17-DMAG.cdx
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80

>  <Formula> (56)
C32H49ClN4O8

>  <MolWeight> (56)
653.20646

>  <Item Name> (56)
17-DMAG HCl (Alvespimycin)

>  <Catalog Number> (56)
S1142

>  <Synonyms> (56)
NSC 707545

>  <Target> (56)
HSP

>  <Form> (56)
Hydrochloride

>  <URL> (56)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

>  <CAS Number> (56)
467214-21-7

>  <ALogP> (56)
2.428

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7

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4

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8

$$$$
untitled.cdx
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>  <Mol_ID> (57)
83

>  <Formula> (57)
C17H24N4O2S2

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380.52806

>  <Item Name> (57)
SNS-032 (BMS-387032)

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S1145

>  <Synonyms> (57)
BMS-387032

>  <Target> (57)
CDK

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Free Base

>  <URL> (57)
http://www.selleckchem.com/products/SNS-032.html

>  <CAS Number> (57)
345627-80-7

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2.07

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4

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2

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6

$$$$
untitled.cdx
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>  <Mol_ID> (58)
84

>  <Formula> (58)
C26H30FN7O3

>  <MolWeight> (58)
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>  <Item Name> (58)
Barasertib (AZD1152-HQPA)

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AZD1152

>  <Target> (58)
Aurora Kinase

>  <Form> (58)
Free Base

>  <URL> (58)
http://www.selleckchem.com/products/AZD1152-HQPA.html

>  <CAS Number> (58)
722544-51-6

>  <ALogP> (58)
3.493

>  <HBA_Count> (58)
5

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4

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13

$$$$
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N/A

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Microtubule Associated

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Free Base

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http://www.selleckchem.com/products/Paclitaxel(Taxol).html

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33069-62-4

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$$$$
untitled.cdx
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Roscovitine (Seliciclib, CYC202)

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S1153

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N/A

>  <Target> (60)
CDK

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Free Base

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

>  <CAS Number> (60)
186692-46-6

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3.32

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3

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3

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8

$$$$
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>  <Mol_ID> (61)
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SNS-314 Mesylate

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>  <Target> (61)
Aurora Kinase

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Mesylate

>  <URL> (61)
http://www.selleckchem.com/products/SNS-314.html

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1146618-41-8

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$$$$
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>  <Mol_ID> (62)
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Captabin

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DNA/RNA Synthesis

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Free Base

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http://www.selleckchem.com/products/Capecitabine(Xeloda).html

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154361-50-9

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$$$$
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VDA

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Wnt/beta-catenin

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Flt, Aurora Kinase, VEGFR

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Telomerase

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109

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C17H19N5

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293.36626

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Anastrozole

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S1188

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Arimidex

>  <Target> (72)
Aromatase

>  <Form> (72)
Free Base

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

>  <CAS Number> (72)
120511-73-1

>  <ALogP> (72)
2.965

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2

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0

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4

$$$$
Aprepitant.cdx
csChFnd80/03021816062D

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110

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C23H21F7N4O3

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534.4266624

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Aprepitant (MK-0869)

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S1189

>  <Synonyms> (73)
MK-0869, MK-869, L-754030, Emend

>  <Target> (73)
Substance P

>  <Form> (73)
Free Base

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

>  <CAS Number> (73)
170729-80-3

>  <ALogP> (73)
4.635

>  <HBA_Count> (73)
4

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2

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8

$$$$
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csChFnd80/03021816062D

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>  <Mol_ID> (74)
111

>  <Formula> (74)
C18H14F4N2O4S

>  <MolWeight> (74)
430.3733728

>  <Item Name> (74)
Bicalutamide (Casodex)

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S1190

>  <Synonyms> (74)
N/A

>  <Target> (74)
Androgen Receptor, P450

>  <Form> (74)
Free Base

>  <URL> (74)
http://www.selleckchem.com/products/Bicalutamide(Casodex).html

>  <CAS Number> (74)
90357-06-5

>  <ALogP> (74)
2.926

>  <HBA_Count> (74)
3

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1

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6

$$$$
S119401 CUDC-101.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (75)
114

>  <Formula> (75)
C24H26N4O4

>  <MolWeight> (75)
434.48764

>  <Item Name> (75)
CUDC-101

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S1194

>  <Synonyms> (75)
N/A

>  <Target> (75)
HDAC, EGFR, HER2

>  <Form> (75)
Free Base

>  <URL> (75)
http://www.selleckchem.com/products/CUDC-101.html

>  <CAS Number> (75)
1012054-59-9

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5.376

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2

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11

$$$$
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M  END
>  <Mol_ID> (76)
115

>  <Formula> (76)
C20H24O2

>  <MolWeight> (76)
296.40336

>  <Item Name> (76)
Exemestane

>  <Catalog Number> (76)
S1196

>  <Synonyms> (76)
Aromasin

>  <Target> (76)
Aromatase

>  <Form> (76)
Free Base

>  <URL> (76)
http://www.selleckchem.com/products/Exemestane.html

>  <CAS Number> (76)
107868-30-4

>  <ALogP> (76)
3.606

>  <HBA_Count> (76)
2

>  <HBD_Count> (76)
0

>  <Num_RotatableBonds> (76)
0

$$$$
Cladribine.cdx
csChFnd80/03021816062D

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 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (77)
116

>  <Formula> (77)
C10H12ClN5O3

>  <MolWeight> (77)
285.68698

>  <Item Name> (77)
Cladribine

>  <Catalog Number> (77)
S1199

>  <Synonyms> (77)
Leustatin

>  <Target> (77)
DNA/RNA Synthesis

>  <Form> (77)
Free Base

>  <URL> (77)
http://www.selleckchem.com/products/Cladribine.html

>  <CAS Number> (77)
4291-63-8

>  <ALogP> (77)
-0.259

>  <HBA_Count> (77)
4

>  <HBD_Count> (77)
3

>  <Num_RotatableBonds> (77)
2

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/03021816062D

 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> (78)
117

>  <Formula> (78)
C8H12N4O4

>  <MolWeight> (78)
228.20528

>  <Item Name> (78)
Decitabine

>  <Catalog Number> (78)
S1200

>  <Synonyms> (78)
Dacogen

>  <Target> (78)
DNA/RNA Synthesis

>  <Form> (78)
Free Base

>  <URL> (78)
http://www.selleckchem.com/products/Decitabine.html

>  <CAS Number> (78)
2353-33-5

>  <ALogP> (78)
-1.093

>  <HBA_Count> (78)
4

>  <HBD_Count> (78)
3

>  <Num_RotatableBonds> (78)
2

$$$$
AV-951.cdx
csChFnd80/03021816062D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (79)
120

>  <Formula> (79)
C22H19ClN4O5

>  <MolWeight> (79)
454.86306

>  <Item Name> (79)
Tivozanib (AV-951)

>  <Catalog Number> (79)
S1207

>  <Synonyms> (79)
N/A

>  <Target> (79)
VEGFR, c-Kit, PDGFR

>  <Form> (79)
Free Base

>  <URL> (79)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (79)
475108-18-0

>  <ALogP> (79)
4.039

>  <HBA_Count> (79)
7

>  <HBD_Count> (79)
2

>  <Num_RotatableBonds> (79)
6

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/03021816062D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (80)
121

>  <Formula> (80)
C27H30ClNO11

>  <MolWeight> (80)
579.9802

>  <Item Name> (80)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (80)
S1208

>  <Synonyms> (80)
N/A

>  <Target> (80)
Topoisomerase

>  <Form> (80)
Hydrochloride

>  <URL> (80)
http://www.selleckchem.com/products/Adriamycin.html

>  <CAS Number> (80)
25316-40-9

>  <ALogP> (80)
0.338

>  <HBA_Count> (80)
6

>  <HBD_Count> (80)
5

>  <Num_RotatableBonds> (80)
5

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (81)
122

>  <Formula> (81)
C4H3FN2O2

>  <MolWeight> (81)
130.0772232

>  <Item Name> (81)
Adrucil (Fluorouracil)

>  <Catalog Number> (81)
S1209

>  <Synonyms> (81)
5-FU, Carac, Efudex, Fluoroplex

>  <Target> (81)
DNA/RNA Synthesis

>  <Form> (81)
Free Base

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

>  <CAS Number> (81)
51-21-8

>  <ALogP> (81)
-1.102

>  <HBA_Count> (81)
2

>  <HBD_Count> (81)
2

>  <Num_RotatableBonds> (81)
0

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (82)
123

>  <Formula> (82)
C20H22N8O5

>  <MolWeight> (82)
454.43928

>  <Item Name> (82)
Abitrexate (Methotrexate)

>  <Catalog Number> (82)
S1210

>  <Synonyms> (82)
Methotrexate, Rheumatrex, Trexall

>  <Target> (82)
DHFR

>  <Form> (82)
Free Base

>  <URL> (82)
http://www.selleckchem.com/products/Abitrexate.html

>  <CAS Number> (82)
59-05-2

>  <ALogP> (82)
0.114

>  <HBA_Count> (82)
7

>  <HBD_Count> (82)
3

>  <Num_RotatableBonds> (82)
9

$$$$
Bleomycin sulfate.cdx
csChFnd80/03021816062D

102106  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (83)
126

>  <Formula> (83)
C55H85N17O25S4

>  <MolWeight> (83)
1512.6223

>  <Item Name> (83)
Bleomycin sulfate

>  <Catalog Number> (83)
S1214

>  <Synonyms> (83)
Blenoxane

>  <Target> (83)
DNA/RNA Synthesis

>  <Form> (83)
Sulfate

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

>  <CAS Number> (83)
9041-93-4

>  <ALogP> (83)
-10.534

>  <HBA_Count> (83)
18

>  <HBD_Count> (83)
20

>  <Num_RotatableBonds> (83)
36

$$$$
Clofarabine.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (84)
127

>  <Formula> (84)
C10H11ClFN5O3

>  <MolWeight> (84)
303.6774432

>  <Item Name> (84)
Clofarabine

>  <Catalog Number> (84)
S1218

>  <Synonyms> (84)
Clolar, Evoltra

>  <Target> (84)
DNA/RNA Synthesis

>  <Form> (84)
Free Base

>  <URL> (84)
http://www.selleckchem.com/products/Clofarabine.html

>  <CAS Number> (84)
123318-82-1

>  <ALogP> (84)
-0.085

>  <HBA_Count> (84)
4

>  <HBD_Count> (84)
3

>  <Num_RotatableBonds> (84)
2

$$$$
OSI-930.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (85)
128

>  <Formula> (85)
C22H16F3N3O2S

>  <MolWeight> (85)
443.4415496

>  <Item Name> (85)
OSI-930

>  <Catalog Number> (85)
S1220

>  <Synonyms> (85)
N/A

>  <Target> (85)
c-Kit, VEGFR

>  <Form> (85)
Free Base

>  <URL> (85)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (85)
728033-96-3

>  <ALogP> (85)
6.266

>  <HBA_Count> (85)
3

>  <HBD_Count> (85)
2

>  <Num_RotatableBonds> (85)
7

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (86)
131

>  <Formula> (86)
C8H14N2O4Pt

>  <MolWeight> (86)
397.28576

>  <Item Name> (86)
Oxaliplatin (Eloxatin)

>  <Catalog Number> (86)
S1224

>  <Synonyms> (86)
Eloxatin

>  <Target> (86)
DNA/RNA Synthesis

>  <Form> (86)
Free Base

>  <URL> (86)
http://www.selleckchem.com/products/Eloxatin.html

>  <CAS Number> (86)
61825-94-3

>  <ALogP> (86)
-3.423

>  <HBA_Count> (86)
0

>  <HBD_Count> (86)
2

>  <Num_RotatableBonds> (86)
1

$$$$
Etoposide.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (87)
132

>  <Formula> (87)
C29H32O13

>  <MolWeight> (87)
588.55658

>  <Item Name> (87)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (87)
S1225

>  <Synonyms> (87)
Vepesid

>  <Target> (87)
Topoisomerase

>  <Form> (87)
Free Base

>  <URL> (87)
http://www.selleckchem.com/products/Etopophos.html

>  <CAS Number> (87)
33419-42-0

>  <ALogP> (87)
0.935

>  <HBA_Count> (87)
10

>  <HBD_Count> (87)
3

>  <Num_RotatableBonds> (87)
5

$$$$
KU-0063794.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (88)
133

>  <Formula> (88)
C25H31N5O4

>  <MolWeight> (88)
465.54474

>  <Item Name> (88)
Ku-0063794

>  <Catalog Number> (88)
S1226

>  <Synonyms> (88)
N/A

>  <Target> (88)
mTOR

>  <Form> (88)
Free Base

>  <URL> (88)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (88)
938440-64-3

>  <ALogP> (88)
3.274

>  <HBA_Count> (88)
6

>  <HBD_Count> (88)
1

>  <Num_RotatableBonds> (88)
5

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/03021816062D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (89)
134

>  <Formula> (89)
C28H28ClNO4S

>  <MolWeight> (89)
510.04422

>  <Item Name> (89)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (89)
S1227

>  <Synonyms> (89)
Raloxifene Hydrochloride, keoxifene

>  <Target> (89)
Estrogen/progestogen Receptor

>  <Form> (89)
Hydrochloride

>  <URL> (89)
http://www.selleckchem.com/products/Evista.html

>  <CAS Number> (89)
82640-04-8

>  <ALogP> (89)
6.843

>  <HBA_Count> (89)
2

>  <HBD_Count> (89)
2

>  <Num_RotatableBonds> (89)
7

$$$$
Topotecan.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (90)
136

>  <Formula> (90)
C23H24ClN3O5

>  <MolWeight> (90)
457.90676

>  <Item Name> (90)
Topotecan HCl

>  <Catalog Number> (90)
S1231

>  <Synonyms> (90)
Hycamtin, NSC 609699

>  <Target> (90)
Topoisomerase

>  <Form> (90)
Hydrochloride

>  <URL> (90)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

>  <CAS Number> (90)
119413-54-6

>  <ALogP> (90)
1.959

>  <HBA_Count> (90)
4

>  <HBD_Count> (90)
1

>  <Num_RotatableBonds> (90)
3

$$$$
2-Methoxyestradiol.cdx
csChFnd80/03021816062D

 25 28  0  0  0  0  0  0  0  0999 V2000
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2-Methoxyestradiol

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S1233

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2-ME2

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HIF

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Free Base

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http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

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362-07-2

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csChFnd80/03021816062D

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138

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C17H11N5

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285.30274

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Letrozole

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S1235

>  <Synonyms> (92)
Femara, Piroxicam

>  <Target> (92)
Aromatase

>  <Form> (92)
Free Base

>  <URL> (92)
http://www.selleckchem.com/products/Letrozole.html

>  <CAS Number> (92)
112809-51-5

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2.749

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2

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0

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3

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/03021816062D

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C6H6N6O2

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Temozolomide

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S1237

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Methazolastone, Temodar, Temodal

>  <Target> (93)
DNA/RNA Synthesis

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/Methazolastone.html

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

>  <ALogP> (93)
0.052

>  <HBA_Count> (93)
5

>  <HBD_Count> (93)
1

>  <Num_RotatableBonds> (93)
1

$$$$
MP-470.cdx
csChFnd80/03021816062D

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141

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C23H21N5O3S

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447.50954

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Amuvatinib (MP-470)

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S1244

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N/A

>  <Target> (94)
c-Met, c-Kit, PDGFR, Flt, c-RET

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Free Base

>  <URL> (94)
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850879-09-3

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csChFnd80/03021816062D

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N/A

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CDK, Aurora Kinase

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Free Base

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443797-96-4

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MDV3100.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (96)
144

>  <Formula> (96)
C21H16F4N4O2S

>  <MolWeight> (96)
464.4359528

>  <Item Name> (96)
MDV3100 (Enzalutamide)

>  <Catalog Number> (96)
S1250

>  <Synonyms> (96)
N/A

>  <Target> (96)
Androgen Receptor, P450

>  <Form> (96)
Free Base

>  <URL> (96)
http://www.selleckchem.com/products/MDV3100.html

>  <CAS Number> (96)
915087-33-1

>  <ALogP> (96)
4.954

>  <HBA_Count> (96)
2

>  <HBD_Count> (96)
1

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4

$$$$
Celecoxib.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (97)
151

>  <Formula> (97)
C17H14F3N3O2S

>  <MolWeight> (97)
381.3721696

>  <Item Name> (97)
Celecoxib

>  <Catalog Number> (97)
S1261

>  <Synonyms> (97)
Celebrex, Celebra

>  <Target> (97)
COX

>  <Form> (97)
Free Base

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

>  <CAS Number> (97)
169590-42-5

>  <ALogP> (97)
4.428

>  <HBA_Count> (97)
3

>  <HBD_Count> (97)
1

>  <Num_RotatableBonds> (97)
4

$$$$
PD173074.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (98)
153

>  <Formula> (98)
C28H41N7O3

>  <MolWeight> (98)
523.67024

>  <Item Name> (98)
PD173074

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S1264

>  <Synonyms> (98)
N/A

>  <Target> (98)
FGFR, VEGFR

>  <Form> (98)
Free Base

>  <URL> (98)
http://www.selleckchem.com/products/PD-173074.html

>  <CAS Number> (98)
219580-11-7

>  <ALogP> (98)
4.313

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6

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3

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13

$$$$
WYE-354.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (99)
154

>  <Formula> (99)
C24H29N7O5

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mTOR

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Free Base

>  <URL> (99)
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$$$$
PLX-4032.cdx
csChFnd80/03021816062D

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155

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C23H18ClF2N3O3S

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489.9221264

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Vemurafenib (PLX4032, RG7204)

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S1267

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RG7204

>  <Target> (100)
Raf

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Free Base

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http://www.selleckchem.com/products/PLX-4032.html

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918504-65-1

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4.953

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4

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2

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7

$$$$
Altretamine.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (101)
157

>  <Formula> (101)
C9H18N6

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210.27942

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Altretamine (Hexalen)

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S1278

>  <Synonyms> (101)
Hexalen

>  <Target> (101)
DNA alkylator

>  <Form> (101)
Free Base

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

>  <CAS Number> (101)
645-05-6

>  <ALogP> (101)
1.995

>  <HBA_Count> (101)
3

>  <HBD_Count> (101)
0

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3

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (102)
172

>  <Formula> (102)
C10H8Cl3N3O

>  <MolWeight> (102)
292.54902

>  <Item Name> (102)
Anagrelide hydrochloride

>  <Catalog Number> (102)
S3172

>  <Synonyms> (102)
N/A

>  <Target> (102)
PDE

>  <Form> (102)
Hydrochloride

>  <URL> (102)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (102)
58579-51-4

>  <ALogP> (102)
2.347

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2

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1

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0

$$$$
Flutamide .cdx
csChFnd80/03021816062D

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>  <Mol_ID> (103)
187

>  <Formula> (103)
C11H11F3N2O3

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276.2118496

>  <Item Name> (103)
Flutamide (Eulexin)

>  <Catalog Number> (103)
S1908

>  <Synonyms> (103)
Flutamin, Drogenil

>  <Target> (103)
P450

>  <Form> (103)
Free Base

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

>  <CAS Number> (103)
13311-84-7

>  <ALogP> (103)
2.916

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1

>  <HBD_Count> (103)
1

>  <Num_RotatableBonds> (103)
4

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (104)
188

>  <Formula> (104)
C24H25FNNaO4

>  <MolWeight> (104)
433.4477732

>  <Item Name> (104)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (104)
S1909

>  <Synonyms> (104)
Vastin

>  <Target> (104)
HMG-CoA Reductase

>  <Form> (104)
Sodium

>  <URL> (104)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (104)
93957-55-2

>  <ALogP> (104)
2.77

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0

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2

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8

$$$$
Megestrol Acetate.cdx
csChFnd80/03021816062D

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Megace, Megace ES

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Androgen Receptor

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Free Base

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http://www.selleckchem.com/products/Megestrol-Acetate.html

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595-33-5

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3.505

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4

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0

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Dexamethasone.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (106)
210

>  <Formula> (106)
C22H29FO5

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392.4610632

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Dexamethasone

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

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50-02-2

>  <ALogP> (106)
1.708

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2

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2

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2

$$$$
Pelitinib.cdx
csChFnd80/03021816062D

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WAY-EKB 569

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EGFR

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

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257933-82-7

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4.455

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$$$$
S1130.cdx
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>  <Mol_ID> (108)
251

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S1130

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N/A

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Survivin

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Bromide

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781661-94-7

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$$$$
Zileuton.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (109)
271

>  <Formula> (109)
C11H12N2O2S

>  <MolWeight> (109)
236.29018

>  <Item Name> (109)
Zileuton

>  <Catalog Number> (109)
S1443

>  <Synonyms> (109)
ZYFLO

>  <Target> (109)
Lipoxygenase

>  <Form> (109)
Free Base

>  <URL> (109)
http://www.selleckchem.com/products/Zileuton.html

>  <CAS Number> (109)
111406-87-2

>  <ALogP> (109)
2.184

>  <HBA_Count> (109)
1

>  <HBD_Count> (109)
1

>  <Num_RotatableBonds> (109)
2

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (110)
275

>  <Formula> (110)
C30H33ClN4O2

>  <MolWeight> (110)
517.06162

>  <Item Name> (110)
Ispinesib (SB-715992)

>  <Catalog Number> (110)
S1452

>  <Synonyms> (110)
N/A

>  <Target> (110)
Kinesin

>  <Form> (110)
Free Base

>  <URL> (110)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (110)
336113-53-2

>  <ALogP> (110)
5.259

>  <HBA_Count> (110)
3

>  <HBD_Count> (110)
1

>  <Num_RotatableBonds> (110)
9

$$$$
Tipifarnib.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (111)
276

>  <Formula> (111)
C27H22Cl2N4O

>  <MolWeight> (111)
489.39578

>  <Item Name> (111)
Tipifarnib (Zarnestra)

>  <Catalog Number> (111)
S1453

>  <Synonyms> (111)
R115777

>  <Target> (111)
Farnesyltransferase, Ras

>  <Form> (111)
Free Base

>  <URL> (111)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

>  <CAS Number> (111)
192185-72-1

>  <ALogP> (111)
4.808

>  <HBA_Count> (111)
2

>  <HBD_Count> (111)
1

>  <Num_RotatableBonds> (111)
4

$$$$
untitled.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (112)
279

>  <Formula> (112)
C19H16N6O4S

>  <MolWeight> (112)
424.43314

>  <Item Name> (112)
Zibotentan (ZD4054)

>  <Catalog Number> (112)
S1456

>  <Synonyms> (112)
N/A

>  <Target> (112)
ETA Receptor

>  <Form> (112)
Free Base

>  <URL> (112)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

>  <CAS Number> (112)
186497-07-4

>  <ALogP> (112)
1.456

>  <HBA_Count> (112)
9

>  <HBD_Count> (112)
1

>  <Num_RotatableBonds> (112)
6

$$$$
Doxercalciferol.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (113)
284

>  <Formula> (113)
C28H44O2

>  <MolWeight> (113)
412.64776

>  <Item Name> (113)
Doxercalciferol (Hectorol)

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S1467

>  <Synonyms> (113)
Hectorol

>  <Target> (113)
Vitamin

>  <Form> (113)
Free Base

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

>  <CAS Number> (113)
54573-75-0

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6.337

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0

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2

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5

$$$$
SB525334.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (114)
292

>  <Formula> (114)
C21H21N5

>  <MolWeight> (114)
343.42494

>  <Item Name> (114)
SB 525334

>  <Catalog Number> (114)
S1476

>  <Synonyms> (114)
N/A

>  <Target> (114)
TGF-beta/Smad

>  <Form> (114)
Free Base

>  <URL> (114)
http://www.selleckchem.com/products/SB-525334.html

>  <CAS Number> (114)
356559-20-1

>  <ALogP> (114)
4.305

>  <HBA_Count> (114)
4

>  <HBD_Count> (114)
1

>  <Num_RotatableBonds> (114)
3

$$$$
AEE-788.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (115)
299

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C27H32N6

>  <MolWeight> (115)
440.58318

>  <Item Name> (115)
AEE788 (NVP-AEE788)

>  <Catalog Number> (115)
S1486

>  <Synonyms> (115)
N/A

>  <Target> (115)
EGFR, Flt, VEGFR, HER2

>  <Form> (115)
Free Base

>  <URL> (115)
http://www.selleckchem.com/products/AEE788.html

>  <CAS Number> (115)
497839-62-0

>  <ALogP> (115)
5.042

>  <HBA_Count> (115)
2

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2

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7

$$$$
PHA-793887.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (116)
300

>  <Formula> (116)
C19H31N5O2

>  <MolWeight> (116)
361.48174

>  <Item Name> (116)
PHA-793887

>  <Catalog Number> (116)
S1487

>  <Synonyms> (116)
N/A

>  <Target> (116)
CDK

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/PHA-793887.html

>  <CAS Number> (116)
718630-59-2

>  <ALogP> (116)
1.895

>  <HBA_Count> (116)
3

>  <HBD_Count> (116)
2

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4

$$$$

csChFnd80/03021816062D

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389.87754

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PIK-93

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S1489

>  <Synonyms> (117)
N/A

>  <Target> (117)
PI3K, VEGFR

>  <Form> (117)
Free Base

>  <URL> (117)
http://www.selleckchem.com/products/PIK-93.html

>  <CAS Number> (117)
593960-11-3

>  <ALogP> (117)
1.076

>  <HBA_Count> (117)
4

>  <HBD_Count> (117)
3

>  <Num_RotatableBonds> (117)
6

$$$$
AP24534.cdx
csChFnd80/03021816062D

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303

>  <Formula> (118)
C29H27F3N6O

>  <MolWeight> (118)
532.5594896

>  <Item Name> (118)
Ponatinib (AP24534)

>  <Catalog Number> (118)
S1490

>  <Synonyms> (118)
N/A

>  <Target> (118)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (118)
Free Base

>  <URL> (118)
http://www.selleckchem.com/products/AP24534.html

>  <CAS Number> (118)
943319-70-8

>  <ALogP> (118)
4.884

>  <HBA_Count> (118)
3

>  <HBD_Count> (118)
1

>  <Num_RotatableBonds> (118)
7

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/03021816062D

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>  <Mol_ID> (119)
305

>  <Formula> (119)
C23H31NO7

>  <MolWeight> (119)
433.49474

>  <Item Name> (119)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (119)
S1501

>  <Synonyms> (119)
CellCept, RS 61443, TM-MMF

>  <Target> (119)
Dehydrogenase

>  <Form> (119)
Free Base

>  <URL> (119)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (119)
128794-94-5

>  <ALogP> (119)
3.209

>  <HBA_Count> (119)
6

>  <HBD_Count> (119)
1

>  <Num_RotatableBonds> (119)
10

$$$$
SB 939.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (120)
310

>  <Formula> (120)
C20H30N4O2

>  <MolWeight> (120)
358.4778

>  <Item Name> (120)
SB939 (Pracinostat)

>  <Catalog Number> (120)
S1515

>  <Synonyms> (120)
N/A

>  <Target> (120)
HDAC

>  <Form> (120)
Free Base

>  <URL> (120)
http://www.selleckchem.com/products/SB939.html

>  <CAS Number> (120)
929016-96-6

>  <ALogP> (120)
3.71

>  <HBA_Count> (120)
2

>  <HBD_Count> (120)
1

>  <Num_RotatableBonds> (120)
10

$$$$
MK-1775.cdx
csChFnd80/03021816062D

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S1525

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Wee1

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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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Flt

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Free Base

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http://www.selleckchem.com/products/AC-220.html

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950769-58-1

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8

$$$$
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Chk

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$$$$
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BMS 777607

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S1561

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c-Met

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Free Base

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http://www.selleckchem.com/products/BMS-777607.html

>  <CAS Number> (129)
1025720-94-8

>  <ALogP> (129)
3.517

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5

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2

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7

$$$$
KU-60019.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (130)
342

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KU-60019

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S1570

>  <Synonyms> (130)
N/A

>  <Target> (130)
ATM

>  <Form> (130)
Free Base

>  <URL> (130)
http://www.selleckchem.com/products/KU-60019.html

>  <CAS Number> (130)
925701-49-1

>  <ALogP> (130)
3.818

>  <HBA_Count> (130)
5

>  <HBD_Count> (130)
1

>  <Num_RotatableBonds> (130)
5

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/03021816062D

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>  <Mol_ID> (131)
345

>  <Formula> (131)
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>  <MolWeight> (131)
527.65718

>  <Item Name> (131)
BIRB 796 (Doramapimod)

>  <Catalog Number> (131)
S1574

>  <Synonyms> (131)
N/A

>  <Target> (131)
p38 MAPK

>  <Form> (131)
Free Base

>  <URL> (131)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (131)
285983-48-4

>  <ALogP> (131)
5.907

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4

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2

>  <Num_RotatableBonds> (131)
8

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/03021816062D

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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 18  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (132)
347

>  <Formula> (132)
C26H21N3O2S

>  <MolWeight> (132)
439.52884

>  <Item Name> (132)
Tie2 kinase inhibitor

>  <Catalog Number> (132)
S1577

>  <Synonyms> (132)
N/A

>  <Target> (132)
Tie-2

>  <Form> (132)
Free Base

>  <URL> (132)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (132)
948557-43-5

>  <ALogP> (132)
4.57

>  <HBA_Count> (132)
4

>  <HBD_Count> (132)
1

>  <Num_RotatableBonds> (132)
5

$$$$

csChFnd80/03021816062D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2249  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6498  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -13.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -11.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2249   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4373   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7999   -3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618  -11.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -10.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -9.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8024  -12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603  -11.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1311   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  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 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> (133)
353

>  <Formula> (133)
C27H30Cl2F2N6O

>  <MolWeight> (133)
563.4695064

>  <Item Name> (133)
NVP-BSK805 2HCl

>  <Catalog Number> (133)
S2686

>  <Synonyms> (133)
N/A

>  <Target> (133)
JAK

>  <Form> (133)
HCl

>  <URL> (133)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (133)
1092499-93-8 (free base)

>  <ALogP> (133)
3.92

>  <HBA_Count> (133)
4

>  <HBD_Count> (133)
1

>  <Num_RotatableBonds> (133)
5

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/03021816062D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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> (134)
361

>  <Formula> (134)
C29H35NO2

>  <MolWeight> (134)
429.5937

>  <Item Name> (134)
Mifepristone (Mifeprex)

>  <Catalog Number> (134)
S2606

>  <Synonyms> (134)
RU-486, Mifegyne

>  <Target> (134)
Estrogen/progestogen Receptor

>  <Form> (134)
Free Base

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

>  <CAS Number> (134)
84371-65-3

>  <ALogP> (134)
5.655

>  <HBA_Count> (134)
1

>  <HBD_Count> (134)
0

>  <Num_RotatableBonds> (134)
3

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/03021816062D

 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
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   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> (135)
391

>  <Formula> (135)
C24H21F2NO3

>  <MolWeight> (135)
409.4252464

>  <Item Name> (135)
Ezetimibe (Zetia)

>  <Catalog Number> (135)
S1655

>  <Synonyms> (135)
Zetia, Ezetrol

>  <Target> (135)
Others

>  <Form> (135)
Free Base

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

>  <CAS Number> (135)
163222-33-1

>  <ALogP> (135)
4.633

>  <HBA_Count> (135)
1

>  <HBD_Count> (135)
2

>  <Num_RotatableBonds> (135)
6

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/03021816062D

 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> (136)
394

>  <Formula> (136)
C18H22O2

>  <MolWeight> (136)
270.36608

>  <Item Name> (136)
Estrone

>  <Catalog Number> (136)
S1665

>  <Synonyms> (136)
Oestrone

>  <Target> (136)
Estrogen/progestogen Receptor

>  <Form> (136)
Free Base

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

>  <CAS Number> (136)
53-16-7

>  <ALogP> (136)
3.938

>  <HBA_Count> (136)
1

>  <HBD_Count> (136)
1

>  <Num_RotatableBonds> (136)
0

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/03021816062D

 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> (137)
402

>  <Formula> (137)
C10H20N2S4

>  <MolWeight> (137)
296.5392

>  <Item Name> (137)
Disulfiram (Antabuse)

>  <Catalog Number> (137)
S1680

>  <Synonyms> (137)
Antabuse, Antabus

>  <Target> (137)
Dehydrogenase

>  <Form> (137)
Free Base

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

>  <CAS Number> (137)
97-77-8

>  <ALogP> (137)
5.6

>  <HBA_Count> (137)
0

>  <HBD_Count> (137)
0

>  <Num_RotatableBonds> (137)
9

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/03021816062D

 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> (138)
410

>  <Formula> (138)
C21H30O5

>  <MolWeight> (138)
362.4599

>  <Item Name> (138)
Hydrocortisone (Cortisol)

>  <Catalog Number> (138)
S1696

>  <Synonyms> (138)
Cortisol

>  <Target> (138)
Glucocorticoid Receptor

>  <Form> (138)
Free Base

>  <URL> (138)
http://www.selleckchem.com/products/Hydrocortisone.html

>  <CAS Number> (138)
50-23-7

>  <ALogP> (138)
1.283

>  <HBA_Count> (138)
2

>  <HBD_Count> (138)
2

>  <Num_RotatableBonds> (138)
2

$$$$
estradiol.cdx
csChFnd80/03021816062D

 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> (139)
417

>  <Formula> (139)
C18H24O2

>  <MolWeight> (139)
272.38196

>  <Item Name> (139)
Estradiol

>  <Catalog Number> (139)
S1709

>  <Synonyms> (139)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (139)
Estrogen/progestogen Receptor

>  <Form> (139)
Free Base

>  <URL> (139)
http://www.selleckchem.com/products/Estradiol.html

>  <CAS Number> (139)
50-28-2

>  <ALogP> (139)
3.838

>  <HBA_Count> (139)
0

>  <HBD_Count> (139)
2

>  <Num_RotatableBonds> (139)
0

$$$$
DCC-2036.cdx
csChFnd80/03021816062D

 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
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   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  4  5  1  0  0  0  0
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 27 23  2  0  0  0  0
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 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 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> (140)
419

>  <Formula> (140)
C30H28FN7O3

>  <MolWeight> (140)
553.5868232

>  <Item Name> (140)
DCC-2036 (Rebastinib)

>  <Catalog Number> (140)
S2634

>  <Synonyms> (140)
N/A

>  <Target> (140)
Bcr-Abl

>  <Form> (140)
Free Base

>  <URL> (140)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (140)
1020172-07-9

>  <ALogP> (140)
5.14

>  <HBA_Count> (140)
6

>  <HBD_Count> (140)
3

>  <Num_RotatableBonds> (140)
7

$$$$
IMURAN (azathioprine).cdx
csChFnd80/03021816062D

 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
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (141)
425

>  <Formula> (141)
C9H7N7O2S

>  <MolWeight> (141)
277.26258

>  <Item Name> (141)
Azathioprine (Azasan, Imuran)

>  <Catalog Number> (141)
S1721

>  <Synonyms> (141)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084

>  <Target> (141)
Rho

>  <Form> (141)
Free Base

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

>  <CAS Number> (141)
446-86-6

>  <ALogP> (141)
1.071

>  <HBA_Count> (141)
4

>  <HBD_Count> (141)
1

>  <Num_RotatableBonds> (141)
3

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/03021816062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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> (142)
449

>  <Formula> (142)
C8H12N4O5

>  <MolWeight> (142)
244.20468

>  <Item Name> (142)
Azacitidine (Vidaza)

>  <Catalog Number> (142)
S1782

>  <Synonyms> (142)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (142)
DNA/RNA Synthesis

>  <Form> (142)
Free Base

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

>  <CAS Number> (142)
320-67-2

>  <ALogP> (142)
-2.505

>  <HBA_Count> (142)
4

>  <HBD_Count> (142)
4

>  <Num_RotatableBonds> (142)
2

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/03021816062D

 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
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (143)
453

>  <Formula> (143)
C25H38O5

>  <MolWeight> (143)
418.56622

>  <Item Name> (143)
Simvastatin (Zocor)

>  <Catalog Number> (143)
S1792

>  <Synonyms> (143)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (143)
HMG-CoA Reductase

>  <Form> (143)
Free Base

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

>  <CAS Number> (143)
79902-63-9

>  <ALogP> (143)
4.634

>  <HBA_Count> (143)
4

>  <HBD_Count> (143)
1

>  <Num_RotatableBonds> (143)
7

$$$$
CEENU (lomustine).cdx
csChFnd80/03021816062D

 15 15  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
    3.6458    2.8073    0.0000 N   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 N   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  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
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (144)
464

>  <Formula> (144)
C9H16ClN3O2

>  <MolWeight> (144)
233.69524

>  <Item Name> (144)
Lomustine (CeeNU)

>  <Catalog Number> (144)
S1840

>  <Synonyms> (144)
CCNU

>  <Target> (144)
DNA/RNA Synthesis

>  <Form> (144)
Free Base

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

>  <CAS Number> (144)
13010-47-4

>  <ALogP> (144)
2.394

>  <HBA_Count> (144)
2

>  <HBD_Count> (144)
1

>  <Num_RotatableBonds> (144)
4

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03021816062D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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C32H37NO8

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Tamoxifen Citrate (Nolvadex)

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Istubal

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Estrogen/progestogen Receptor

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Citrate

>  <URL> (145)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

>  <CAS Number> (145)
54965-24-1

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1.966

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13

$$$$
untitled.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (146)
482

>  <Formula> (146)
C29H41F2N5O

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513.6655464

>  <Item Name> (146)
Maraviroc

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S2003

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UK-427857, Celsentri

>  <Target> (146)
CCR5

>  <Form> (146)
Free Base

>  <URL> (146)
http://www.selleckchem.com/products/Maraviroc.html

>  <CAS Number> (146)
376348-65-1

>  <ALogP> (146)
3.921

>  <HBA_Count> (146)
3

>  <HBD_Count> (146)
1

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8

$$$$
E7080.cdx
csChFnd80/03021816062D

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528

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C21H19ClN4O4

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426.85296

>  <Item Name> (147)
E7080 (Lenvatinib)

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S1164

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N/A

>  <Target> (147)
VEGFR

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Free Base

>  <URL> (147)
http://www.selleckchem.com/products/E7080.html

>  <CAS Number> (147)
417716-92-8

>  <ALogP> (147)
2.832

>  <HBA_Count> (147)
5

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3

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6

$$$$
LDE225.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (148)
540

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N/A

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Smoothened

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Free Base

>  <URL> (148)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

>  <CAS Number> (148)
956697-53-3

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6

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (149)
547

>  <Formula> (149)
C7H17Cl2N2O3P

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279.101241

>  <Item Name> (149)
Cyclophosphamide monohydrate

>  <Catalog Number> (149)
S2057

>  <Synonyms> (149)
N/A

>  <Target> (149)
DNA alkylator

>  <Form> (149)
Monohydrate

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

>  <CAS Number> (149)
6055-19-2

>  <ALogP> (149)
-0.063

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2

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1

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5

$$$$
AG14361.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (150)
548

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C19H20N4O

>  <MolWeight> (150)
320.3883

>  <Item Name> (150)
AG14361

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S2178

>  <Synonyms> (150)
N/A

>  <Target> (150)
PARP

>  <Form> (150)
Free Base

>  <URL> (150)
http://www.selleckchem.com/products/AG14361.html

>  <CAS Number> (150)
328543-09-5

>  <ALogP> (150)
2.576

>  <HBA_Count> (150)
2

>  <HBD_Count> (150)
1

>  <Num_RotatableBonds> (150)
3

$$$$
MLN9708.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (151)
553

>  <Formula> (151)
C20H23BCl2N2O9

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517.12162

>  <Item Name> (151)
MLN9708

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S2181

>  <Synonyms> (151)
N/A

>  <Target> (151)
Proteasome

>  <Form> (151)
Free Base

>  <URL> (151)
http://www.selleckchem.com/products/MLN9708.html

>  <CAS Number> (151)
1201902-80-8

>  <ALogP> (151)
3.497

>  <HBA_Count> (151)
7

>  <HBD_Count> (151)
2

>  <Num_RotatableBonds> (151)
10

$$$$
GSK 461364.cdx
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>  <Mol_ID> (152)
557

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C27H28F3N5O2S

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>  <Item Name> (152)
GSK461364

>  <Catalog Number> (152)
S2193

>  <Synonyms> (152)
N/A

>  <Target> (152)
PLK

>  <Form> (152)
Free Base

>  <URL> (152)
http://www.selleckchem.com/products/GSK461364.html

>  <CAS Number> (152)
929095-18-1

>  <ALogP> (152)
5.125

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3

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1

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8

$$$$
SGI 1776 free base.cdx
csChFnd80/03021816062D

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568

>  <Formula> (157)
C33H45ClN4O9

>  <MolWeight> (157)
677.1848

>  <Item Name> (157)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (157)
S2217

>  <Synonyms> (157)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (157)
Topoisomerase

>  <Form> (157)
HCl & trihydrate

>  <URL> (157)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (157)
136572-09-3

>  <ALogP> (157)
3.446

>  <HBA_Count> (157)
6

>  <HBD_Count> (157)
0

>  <Num_RotatableBonds> (157)
5

$$$$
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csChFnd80/03021816062D

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>  <Mol_ID> (158)
570

>  <Formula> (158)
C23H22N6O2

>  <MolWeight> (158)
414.45978

>  <Item Name> (158)
Momelotinib (CYT387)

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S2219

>  <Synonyms> (158)
CYT 11387

>  <Target> (158)
JAK

>  <Form> (158)
Free Base

>  <URL> (158)
http://www.selleckchem.com/products/Cyt387.html

>  <CAS Number> (158)
1056634-68-4

>  <ALogP> (158)
2.857

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4

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2

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6

$$$$
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csChFnd80/03021816062D

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571

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C27H27N5O2

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GSK2118436

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Raf

>  <Form> (159)
Free Base

>  <URL> (159)
http://www.selleckchem.com/products/SB590885.html

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405554-55-4

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4

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1

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7

$$$$
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EGCG

>  <Target> (160)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (160)
Free Base

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

>  <CAS Number> (160)
989-51-5

>  <ALogP> (160)
3.097

>  <HBA_Count> (160)
3

>  <HBD_Count> (160)
8

>  <Num_RotatableBonds> (160)
4

$$$$
Cyclosporin A.cdx
csChFnd80/03021816062D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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   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
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    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  5  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 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
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 68 79  1  0  0  0  0
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M  END
>  <Mol_ID> (161)
597

>  <Formula> (161)
C62H111N11O12

>  <MolWeight> (161)
1202.61124

>  <Item Name> (161)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (161)
S2286

>  <Synonyms> (161)
Cyclosporine A

>  <Target> (161)
phosphatase

>  <Form> (161)
Free Base

>  <URL> (161)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (161)
59865-13-3

>  <ALogP> (161)
4.333

>  <HBA_Count> (161)
11

>  <HBD_Count> (161)
5

>  <Num_RotatableBonds> (161)
15

$$$$
Phloretin.cdx
csChFnd80/03021816062D

 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  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  1  0  0  0  0
 10  5  1  0  0  0  0
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  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> (162)
636

>  <Formula> (162)
C15H14O5

>  <MolWeight> (162)
274.26866

>  <Item Name> (162)
Phloretin 

>  <Catalog Number> (162)
S2342

>  <Synonyms> (162)
Dihydronaringenin, Phloretol

>  <Target> (162)
SGLT

>  <Form> (162)
Free Base

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

>  <CAS Number> (162)
60-82-2

>  <ALogP> (162)
2.757

>  <HBA_Count> (162)
1

>  <HBD_Count> (162)
4

>  <Num_RotatableBonds> (162)
4

$$$$
Chrysophanic acid.cdx
csChFnd80/03021816062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (163)
647

>  <Formula> (163)
C15H10O4

>  <MolWeight> (163)
254.2375

>  <Item Name> (163)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (163)
S2406

>  <Synonyms> (163)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (163)
EGFR, mTOR

>  <Form> (163)
Free Base

>  <URL> (163)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (163)
481-74-3

>  <ALogP> (163)
2.81

>  <HBA_Count> (163)
2

>  <HBD_Count> (163)
2

>  <Num_RotatableBonds> (163)
0

$$$$
PCI-32765.cdx
csChFnd80/03021816062D

 33 37  0  0  0  0  0  0  0  0999 V2000
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S2680

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N/A

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Src

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Free Base

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http://www.selleckchem.com/products/pci-32765.html

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936563-96-1

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3.985

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5

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1

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5

$$$$
WAY362450.cdx
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FXR

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629664-81-9

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1

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4

$$$$
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675

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>  <Synonyms> (166)
N/A

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Aurora Kinase

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Free Base

>  <URL> (166)
http://www.selleckchem.com/products/amg-900.html

>  <CAS Number> (166)
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$$$$

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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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (167)
677

>  <Formula> (167)
C22H30Cl2N4O6

>  <MolWeight> (167)
517.4028

>  <Item Name> (167)
Mitoxantrone 2HCl

>  <Catalog Number> (167)
S2485

>  <Synonyms> (167)
Novantrone

>  <Target> (167)
Topoisomerase

>  <Form> (167)
Dihydrochloride

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

>  <CAS Number> (167)
70476-82-3

>  <ALogP> (167)
0.832

>  <HBA_Count> (167)
2

>  <HBD_Count> (167)
8

>  <Num_RotatableBonds> (167)
12

$$$$
Mycophenolic acid.cdx
csChFnd80/03021816062D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (168)
679

>  <Formula> (168)
C17H20O6

>  <MolWeight> (168)
320.3371

>  <Item Name> (168)
Mycophenolic acid

>  <Catalog Number> (168)
S2487

>  <Synonyms> (168)
Mycophenolate

>  <Target> (168)
Dehydrogenase

>  <Form> (168)
Free Base

>  <URL> (168)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (168)
24280-93-1

>  <ALogP> (168)
3.157

>  <HBA_Count> (168)
4

>  <HBD_Count> (168)
1

>  <Num_RotatableBonds> (168)
6

$$$$
GSK2126458.cdx
csChFnd80/03021816062D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   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
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  1  6  2  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  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 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
 17 26  1  0  0  0  0
 21 26  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 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (169)
688

>  <Formula> (169)
C25H17F2N5O3S

>  <MolWeight> (169)
505.4959864

>  <Item Name> (169)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (169)
S2658

>  <Synonyms> (169)
N/A

>  <Target> (169)
PI3K, mTOR

>  <Form> (169)
Free Base

>  <URL> (169)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (169)
1086062-66-9

>  <ALogP> (169)
3.705

>  <HBA_Count> (169)
7

>  <HBD_Count> (169)
1

>  <Num_RotatableBonds> (169)
6

$$$$
fty720.cdx
csChFnd80/03021816062D

 23 22  0  0  0  0  0  0  0  0999 V2000
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    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (170)
711

>  <Formula> (170)
C19H34ClNO2

>  <MolWeight> (170)
343.93176

>  <Item Name> (170)
Fingolimod (FTY720) HCl

>  <Catalog Number> (170)
S5002

>  <Synonyms> (170)
Gilenia

>  <Target> (170)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (170)
Hydrochloride

>  <URL> (170)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (170)
4.58

>  <HBA_Count> (170)
0

>  <HBD_Count> (170)
3

>  <Num_RotatableBonds> (170)
12

$$$$
Toremifene Citrate.cdx
csChFnd80/03021816062D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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722

>  <Formula> (175)
C20H16ClN5O3

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409.82574

>  <Item Name> (175)
Telatinib (BAY 57-9352)

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S2231

>  <Synonyms> (175)
N/A

>  <Target> (175)
VEGFR, PDGFR, c-Kit

>  <Form> (175)
Free Base

>  <URL> (175)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

>  <CAS Number> (175)
332012-40-5

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3.861

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6

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6

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csChFnd80/03021816062D

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>  <Mol_ID> (176)
736

>  <Formula> (176)
C19H18BrN3O

>  <MolWeight> (176)
384.26972

>  <Item Name> (176)
Degrasyn (WP1130)

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S2243

>  <Synonyms> (176)
N/A

>  <Target> (176)
DUB, Bcr-Abl

>  <Form> (176)
Free Base

>  <URL> (176)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (176)
856243-80-6

>  <ALogP> (176)
4.546

>  <HBA_Count> (176)
2

>  <HBD_Count> (176)
1

>  <Num_RotatableBonds> (176)
6

$$$$
BKM-120.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (177)
742

>  <Formula> (177)
C18H21F3N6O2

>  <MolWeight> (177)
410.3935496

>  <Item Name> (177)
BKM120 (NVP-BKM120)

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S2247

>  <Synonyms> (177)
N/A

>  <Target> (177)
PI3K

>  <Form> (177)
Free Base

>  <URL> (177)
http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (177)
944396-07-0

>  <ALogP> (177)
2.342

>  <HBA_Count> (177)
5

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1

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4

$$$$
CX-4945.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (178)
743

>  <Formula> (178)
C19H12ClN3O2

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cx-4945 (Silmitasertib)

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S2248

>  <Synonyms> (178)
N/A

>  <Target> (178)
PKC

>  <Form> (178)
Free Base

>  <URL> (178)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

>  <CAS Number> (178)
1009820-21-6

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3

$$$$
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Liver X Receptor

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700874-72-2

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209984-56-5

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N/A

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JAK

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Free Base

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936091-26-8

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Kinesin

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Free Base

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PI3K, mTOR

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815

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C21H21Cl2NO5

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>  <Item Name> (194)
Flavopiridol (Alvocidib) HCl

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S2679

>  <Synonyms> (194)
N/A

>  <Target> (194)
CDK

>  <Form> (194)
Hydrochloride

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

>  <CAS Number> (194)
131740-09-5

>  <ALogP> (194)
3.49

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2

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2

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>  <Formula> (195)
C22H19BrF2N2O3

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477.2986664

>  <Item Name> (195)
PH-797804

>  <Catalog Number> (195)
S2726

>  <Synonyms> (195)
N/A

>  <Target> (195)
p38 MAPK

>  <Form> (195)
Free Base

>  <URL> (195)
http://www.selleckchem.com/products/ph-797804.html

>  <CAS Number> (195)
586379-66-0

>  <ALogP> (195)
3.801

>  <HBA_Count> (195)
3

>  <HBD_Count> (195)
1

>  <Num_RotatableBonds> (195)
5

$$$$
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817

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C24H25ClFN5O2

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>  <Item Name> (196)
Dacomitinib (PF299804, PF-00299804)

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N/A

>  <Target> (196)
EGFR

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Free Base

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http://www.selleckchem.com/products/pf299804.html

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1110813-31-4

>  <ALogP> (196)
5.055

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4

>  <HBD_Count> (196)
2

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7

$$$$
INK 128.cdx
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INK 128 (MLN0128)

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>  <Synonyms> (197)
N/A

>  <Target> (197)
mTOR

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Free Base

>  <URL> (197)
http://www.selleckchem.com/products/ink128.html

>  <CAS Number> (197)
1224844-38-5

>  <ALogP> (197)
1.886

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5

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2

>  <Num_RotatableBonds> (197)
2

$$$$
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C26H29N5O2

>  <MolWeight> (198)
443.54076

>  <Item Name> (198)
Crenolanib (CP-868596)

>  <Catalog Number> (198)
S2730

>  <Synonyms> (198)
N/A

>  <Target> (198)
PDGFR

>  <Form> (198)
Free Base

>  <URL> (198)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

>  <CAS Number> (198)
670220-88-9

>  <ALogP> (198)
3.192

>  <HBA_Count> (198)
4

>  <HBD_Count> (198)
1

>  <Num_RotatableBonds> (198)
5

$$$$
PAC1.cdx
csChFnd80/03021816062D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  1  4  2  0  0  0  0
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  3  9  1  0  0  0  0
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M  END
>  <Mol_ID> (199)
826

>  <Formula> (199)
C23H28N4O2

>  <MolWeight> (199)
392.49402

>  <Item Name> (199)
PAC-1

>  <Catalog Number> (199)
S2738

>  <Synonyms> (199)
Procaspase activating compound 1

>  <Target> (199)
Caspase

>  <Form> (199)
Free Base

>  <URL> (199)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (199)
315183-21-2

>  <ALogP> (199)
3.331

>  <HBA_Count> (199)
2

>  <HBD_Count> (199)
2

>  <Num_RotatableBonds> (199)
8

$$$$
Lonidamine.cdx
csChFnd80/03021816062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (200)
861

>  <Formula> (200)
C15H10Cl2N2O2

>  <MolWeight> (200)
321.1581

>  <Item Name> (200)
Lonidamine

>  <Catalog Number> (200)
S2610

>  <Synonyms> (200)
N/A

>  <Target> (200)
Others

>  <Form> (200)
Free Base

>  <URL> (200)
http://www.selleckchem.com/products/lonidamine.html

>  <CAS Number> (200)
50264-69-2

>  <ALogP> (200)
4.65

>  <HBA_Count> (200)
2

>  <HBD_Count> (200)
0

>  <Num_RotatableBonds> (200)
3

$$$$
AZ628.cdx
csChFnd80/03021816062D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (201)
904

>  <Formula> (201)
C27H25N5O2

>  <MolWeight> (201)
451.5197

>  <Item Name> (201)
AZ628

>  <Catalog Number> (201)
S2746

>  <Synonyms> (201)
N/A

>  <Target> (201)
Raf

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/az628.html

>  <CAS Number> (201)
878739-06-1

>  <ALogP> (201)
4.57

>  <HBA_Count> (201)
3

>  <HBD_Count> (201)
2

>  <Num_RotatableBonds> (201)
5

$$$$
YM201636.cdx
csChFnd80/03021816062D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (202)
911

>  <Formula> (202)
C25H21N7O3

>  <MolWeight> (202)
467.47934

>  <Item Name> (202)
YM201636

>  <Catalog Number> (202)
S1219

>  <Synonyms> (202)
N/A

>  <Target> (202)
PI3K

>  <Form> (202)
Free Base

>  <URL> (202)
http://www.selleckchem.com/products/ym201636.html

>  <CAS Number> (202)
371942-69-7

>  <ALogP> (202)
2.467

>  <HBA_Count> (202)
7

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3-Methyladenine.cdx
csChFnd80/03021816062D

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PI3K

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csChFnd80/03021816062D

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BX-795

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S1274

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N/A

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PDK-1, IKK

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Free Base

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http://www.selleckchem.com/products/bx-795.html

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702675-74-9

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4

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9

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csChFnd80/03021816062D

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M  END
>  <Mol_ID> (207)
925

>  <Formula> (207)
C24H25FO5S

>  <MolWeight> (207)
444.5157032

>  <Item Name> (207)
Canagliflozin

>  <Catalog Number> (207)
S2760

>  <Synonyms> (207)
N/A

>  <Target> (207)
SGLT

>  <Form> (207)
Free Base

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

>  <CAS Number> (207)
842133-18-0

>  <ALogP> (207)
3.446

>  <HBA_Count> (207)
1

>  <HBD_Count> (207)
4

>  <Num_RotatableBonds> (207)
5

$$$$
Nocodazole.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (208)
932

>  <Formula> (208)
C14H11N3O3S

>  <MolWeight> (208)
301.32044

>  <Item Name> (208)
Nocodazole

>  <Catalog Number> (208)
S2775

>  <Synonyms> (208)
N/A

>  <Target> (208)
Microtubule Associated

>  <Form> (208)
Free Base

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

>  <CAS Number> (208)
31430-18-9

>  <ALogP> (208)
3.008

>  <HBA_Count> (208)
4

>  <HBD_Count> (208)
2

>  <Num_RotatableBonds> (208)
4

$$$$
CP-690550.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (209)
941

>  <Formula> (209)
C16H20N6O

>  <MolWeight> (209)
312.3696

>  <Item Name> (209)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (209)
S2789

>  <Synonyms> (209)
Tasocitinib

>  <Target> (209)
JAK

>  <Form> (209)
Free Base

>  <URL> (209)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (209)
477600-75-2

>  <ALogP> (209)
1.512

>  <HBA_Count> (209)
3

>  <HBD_Count> (209)
1

>  <Num_RotatableBonds> (209)
3

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (210)
952

>  <Formula> (210)
C25H22N6O2

>  <MolWeight> (210)
438.48118

>  <Item Name> (210)
Sotrastaurin (AEB071)

>  <Catalog Number> (210)
S2791

>  <Synonyms> (210)
N/A

>  <Target> (210)
PKC

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

>  <CAS Number> (210)
425637-18-9

>  <ALogP> (210)
3.483

>  <HBA_Count> (210)
4

>  <HBD_Count> (210)
2

>  <Num_RotatableBonds> (210)
3

$$$$
Sirtinol.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (211)
956

>  <Formula> (211)
C26H22N2O2

>  <MolWeight> (211)
394.46508

>  <Item Name> (211)
Sirtinol

>  <Catalog Number> (211)
S2804

>  <Synonyms> (211)
N/A

>  <Target> (211)
Sirtuin

>  <Form> (211)
Free Base

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

>  <CAS Number> (211)
410536-97-9

>  <ALogP> (211)
5.262

>  <HBA_Count> (211)
2

>  <HBD_Count> (211)
2

>  <Num_RotatableBonds> (211)
5

$$$$
Aminoglutethimide .cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (212)
960

>  <Formula> (212)
C13H16N2O2

>  <MolWeight> (212)
232.27834

>  <Item Name> (212)
Aminoglutethimide (Cytadren)

>  <Catalog Number> (212)
S1672

>  <Synonyms> (212)
N/A

>  <Target> (212)
Aromatase

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

>  <CAS Number> (212)
125-84-8

>  <ALogP> (212)
1.285

>  <HBA_Count> (212)
2

>  <HBD_Count> (212)
2

>  <Num_RotatableBonds> (212)
2

$$$$
Torin 2.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (213)
966

>  <Formula> (213)
C24H15F3N4O

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>  <Item Name> (213)
Torin 2

>  <Catalog Number> (213)
S2817

>  <Synonyms> (213)
N/A

>  <Target> (213)
mTOR

>  <Form> (213)
Free Base

>  <URL> (213)
http://www.selleckchem.com/products/torin-2.html

>  <CAS Number> (213)
1223001-51-1

>  <ALogP> (213)
4.323

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3

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1

>  <Num_RotatableBonds> (213)
3

$$$$
CEP33779.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (214)
969

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C24H26N6O2S

>  <MolWeight> (214)
462.56724

>  <Item Name> (214)
CEP33779

>  <Catalog Number> (214)
S2806

>  <Synonyms> (214)
N/A

>  <Target> (214)
JAK

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/cep33779.html

>  <CAS Number> (214)
1257704-57-6

>  <ALogP> (214)
3.86

>  <HBA_Count> (214)
4

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1

>  <Num_RotatableBonds> (214)
5

$$$$
Daunomycin HCL.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (215)
972

>  <Formula> (215)
C27H30ClNO10

>  <MolWeight> (215)
563.9808

>  <Item Name> (215)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (215)
S3035

>  <Synonyms> (215)
N/A

>  <Target> (215)
Telomerase

>  <Form> (215)
Hydrochloride

>  <URL> (215)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (215)
23541-50-6

>  <ALogP> (215)
1.01

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6

>  <HBD_Count> (215)
4

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4

$$$$
Sodium valproate.cdx
csChFnd80/03021816062D

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977

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C8H15NaO2

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Valproic acid sodium salt (Sodium valproate)

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S1168

>  <Synonyms> (216)
N/A

>  <Target> (216)
GABA Receptor, HDAC

>  <Form> (216)
Sodium salt 

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

>  <CAS Number> (216)
1069-66-5

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1.275

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0

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0

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5

$$$$
TPCA-1.cdx
csChFnd80/03021816062D

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991

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C12H10FN3O2S

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279.2901032

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TPCA-1

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S2824

>  <Synonyms> (217)
N/A

>  <Target> (217)
IKK

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/tpca-1.html

>  <CAS Number> (217)
507475-17-4

>  <ALogP> (217)
1.544

>  <HBA_Count> (217)
2

>  <HBD_Count> (217)
3

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3

$$$$
GW4064.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (218)
1064

>  <Formula> (218)
C28H22Cl3NO4

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>  <Item Name> (218)
GW 4064

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S2782

>  <Synonyms> (218)
N/A

>  <Target> (218)
FXR

>  <Form> (218)
Free Base

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>  <CAS Number> (218)
278779-30-9

>  <ALogP> (218)
8.682

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4

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0

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8

$$$$
Triptolide.cdx
csChFnd80/03021816062D

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>  <URL> (219)
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38748-32-2

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5

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1

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$$$$
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1077

>  <Formula> (220)
C21H20F3N7O3S

>  <MolWeight> (220)
507.4888096

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PF-562271

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S2890

>  <Synonyms> (220)
N/A

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/pf-562271.html

>  <CAS Number> (220)
717907-75-0

>  <ALogP> (220)
2.491

>  <HBA_Count> (220)
6

>  <HBD_Count> (220)
3

>  <Num_RotatableBonds> (220)
8

$$$$
S-Ruxolitinib.cdx
csChFnd80/03021816062D

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M  END
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1088

>  <Formula> (221)
C17H18N6

>  <MolWeight> (221)
306.36502

>  <Item Name> (221)
S-Ruxolitinib

>  <Catalog Number> (221)
S2902

>  <Synonyms> (221)
N/A

>  <Target> (221)
JAK

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/s-ruxolitinib.html

>  <CAS Number> (221)
941685-37-6

>  <ALogP> (221)
2.88

>  <HBA_Count> (221)
3

>  <HBD_Count> (221)
1

>  <Num_RotatableBonds> (221)
4

$$$$
PF 573228.cdx
csChFnd80/03021816062D

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>  <Mol_ID> (222)
1110

>  <Formula> (222)
C22H20F3N5O3S

>  <MolWeight> (222)
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>  <Item Name> (222)
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S2013

>  <Synonyms> (222)
N/A

>  <Target> (222)
FAK

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/pf-573228.html

>  <CAS Number> (222)
869288-64-2

>  <ALogP> (222)
3.967

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5

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3

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7

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/03021816062D

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>  <Mol_ID> (223)
1181

>  <Formula> (223)
C11H6F3NO2S

>  <MolWeight> (223)
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SMI-4a

>  <Catalog Number> (223)
S8005

>  <Synonyms> (223)
N/A

>  <Target> (223)
Pim

>  <Form> (223)
Free Base

>  <URL> (223)
http://www.selleckchem.com/products/smi-4a.html

>  <CAS Number> (223)
438190-29-5

>  <ALogP> (223)
2.884

>  <HBA_Count> (223)
2

>  <HBD_Count> (223)
1

>  <Num_RotatableBonds> (223)
2

$$$$
BIX01294 3HCl.cdx
csChFnd80/03021816062D

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Methyltransferase

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Trihydrochloride

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1392399-03-9

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N/A

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I¦ÊB/IKK

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19542-67-7

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IGF-1R

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GPR

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M  END
>  <Mol_ID> (229)
1229

>  <Formula> (229)
C24H38Cl3N7

>  <MolWeight> (229)
530.96442

>  <Item Name> (229)
NSC 23766

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S8031

>  <Synonyms> (229)
N/A

>  <Target> (229)
Rac

>  <Form> (229)
HCl

>  <URL> (229)
http://www.selleckchem.com/products/nsc-23766.html

>  <CAS Number> (229)
1177865-17-6

>  <ALogP> (229)
5.477

>  <HBA_Count> (229)
3

>  <HBD_Count> (229)
3

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10

$$$$
Necrostatin-1.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (230)
1234

>  <Formula> (230)
C13H13N3OS

>  <MolWeight> (230)
259.32682

>  <Item Name> (230)
Necrostatin-1

>  <Catalog Number> (230)
S8037

>  <Synonyms> (230)
N/A

>  <Target> (230)
TNF-alpha

>  <Form> (230)
Free Base

>  <URL> (230)
http://www.selleckchem.com/products/necrostatin-1.html

>  <CAS Number> (230)
4311-88-0

>  <ALogP> (230)
2.472

>  <HBA_Count> (230)
1

>  <HBD_Count> (230)
2

>  <Num_RotatableBonds> (230)
2

$$$$
QNZ.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (231)
1243

>  <Formula> (231)
C22H20N4O

>  <MolWeight> (231)
356.4204

>  <Item Name> (231)
QNZ (EVP4593)

>  <Catalog Number> (231)
S4902

>  <Synonyms> (231)
N/A

>  <Target> (231)
NF-¦ÊB

>  <Form> (231)
Free Base

>  <URL> (231)
http://www.selleckchem.com/products/qnz-evp4593.html

>  <CAS Number> (231)
545380-34-5

>  <ALogP> (231)
4.454

>  <HBA_Count> (231)
3

>  <HBD_Count> (231)
2

>  <Num_RotatableBonds> (231)
6

$$$$
sodium phenylbutyrate.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (232)
1309

>  <Formula> (232)
C10H11NaO2

>  <MolWeight> (232)
186.18291

>  <Item Name> (232)
Sodium Phenylbutyrate

>  <Catalog Number> (232)
S4125

>  <Synonyms> (232)
N/A

>  <Target> (232)
HDAC

>  <Form> (232)
Sodium Salt

>  <URL> (232)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (232)
1716-12-7

>  <ALogP> (232)
2.497

>  <HBA_Count> (232)
2

>  <HBD_Count> (232)
0

>  <Num_RotatableBonds> (232)
5

$$$$
GSK3787.cdx
csChFnd80/03021816062D

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M  END
>  <Mol_ID> (233)
1318

>  <Formula> (233)
C15H12ClF3N2O3S

>  <MolWeight> (233)
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>  <Item Name> (233)
GSK3787

>  <Catalog Number> (233)
S8025

>  <Synonyms> (233)
N/A

>  <Target> (233)
PPAR

>  <Form> (233)
Free Base

>  <URL> (233)
https://www.selleckchem.com/products/gsk3787.html

>  <CAS Number> (233)
188591-46-0

>  <ALogP> (233)
3.207

>  <HBA_Count> (233)
4

>  <HBD_Count> (233)
1

>  <Num_RotatableBonds> (233)
6

$$$$
NU6027.cdx
csChFnd80/03021816062D

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DNA Methyltransferase

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Vincristine Sulfate

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Leurocristine

>  <Target> (239)
Autophagy,Microtubule Associated

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Sulfate

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http://www.selleckchem.com/products/Vincristine-Sulfate.html

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2068-78-2

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1739

>  <Formula> (240)
C18H13N7

>  <MolWeight> (240)
327.34272

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FR 180204

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S7524

>  <Synonyms> (240)
N/A

>  <Target> (240)
ERK

>  <Form> (240)
Free Base

>  <URL> (240)
http://www.selleckchem.com/products/fr180204.html

>  <CAS Number> (240)
865362-74-9

>  <ALogP> (240)
2.969

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4

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2

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2

$$$$
MG149.cdx
csChFnd80/03021816062D

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>  <Formula> (241)
C22H28O3

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N/A

>  <Target> (241)
Histone Acetyltransferase

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Free Base

>  <URL> (241)
http://www.selleckchem.com/products/mg149.html

>  <CAS Number> (241)
1243583-85-8

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6.872

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1

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1

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10

$$$$
R-Ruxolitinib.cdx
csChFnd80/03021816062D

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1791

>  <Formula> (242)
C17H18N6

>  <MolWeight> (242)
306.36502

>  <Item Name> (242)
Ruxolitinib (INCB018424)

>  <Catalog Number> (242)
S1378

>  <Synonyms> (242)
N/A

>  <Target> (242)
JAK

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Free Base

>  <URL> (242)
http://www.selleckchem.com/products/INCB18424.html

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941678-49-5

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2.88

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1

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4

$$$$
Temsirolimus.cdx
csChFnd80/03021816062D

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 22  7  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (246)
1882

>  <Formula> (246)
C24H20N4O4S

>  <MolWeight> (246)
460.505

>  <Item Name> (246)
SecinH3

>  <Catalog Number> (246)
S7685

>  <Synonyms> (246)
N/A

>  <Target> (246)
Others

>  <Form> (246)
Free Base

>  <URL> (246)
http://www.selleckchem.com/products/secinh3.html

>  <CAS Number> (246)
853625-60-2

>  <ALogP> (246)
4.748

>  <HBA_Count> (246)
6

>  <HBD_Count> (246)
1

>  <Num_RotatableBonds> (246)
7

$$$$
PF-2341066.cdx
csChFnd80/03021816062D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 11 16  1  0  0  0  0
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 29 24  1  0  0  0  0
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 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (247)
1917

>  <Formula> (247)
C21H22Cl2FN5O

>  <MolWeight> (247)
450.3366832

>  <Item Name> (247)
Crizotinib (PF-02341066)

>  <Catalog Number> (247)
S1068

>  <Synonyms> (247)
N/A

>  <Target> (247)
c-Met, ALK

>  <Form> (247)
Free Base

>  <URL> (247)
http://www.selleckchem.com/products/PF-2341066.html

>  <CAS Number> (247)
877399-52-5, 877399-53-6 (acetate)

>  <ALogP> (247)
3.693

>  <HBA_Count> (247)
3

>  <HBD_Count> (247)
2

>  <Num_RotatableBonds> (247)
5

$$$$
Combretastatin A4.cdx
csChFnd80/03021816062D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8895    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1001    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3143    2.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5262    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0084    4.1976    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14  9  1  0  0  0  0
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 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
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 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (248)
1923

>  <Formula> (248)
C18H20O5

>  <MolWeight> (248)
316.3484

>  <Item Name> (248)
Combretastatin A4

>  <Catalog Number> (248)
S7783

>  <Synonyms> (248)
N/A

>  <Target> (248)
Microtubule Associated

>  <Form> (248)
Free Base

>  <URL> (248)
http://www.selleckchem.com/products/combretastatin-a4.html

>  <CAS Number> (248)
117048-59-6

>  <ALogP> (248)
3.508

>  <HBA_Count> (248)
4

>  <HBD_Count> (248)
1

>  <Num_RotatableBonds> (248)
6

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/03021816062D

 44 46  0  0  0  0  0  0  0  0999 V2000
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 38 40  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (249)
2022

>  <Formula> (249)
C32H34O10

>  <MolWeight> (249)
578.60636

>  <Item Name> (249)
gossypol-Acetic acid 

>  <Catalog Number> (249)
S2303

>  <Synonyms> (249)
Pogosin, AT101

>  <Target> (249)
Dehydrogenase

>  <Form> (249)
Acetate

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

>  <CAS Number> (249)
12542-36-8

>  <ALogP> (249)
6.388

>  <HBA_Count> (249)
3

>  <HBD_Count> (249)
6

>  <Num_RotatableBonds> (249)
5

$$$$
NS-187.cdx
csChFnd80/03021816062D

 42 46  0  0  0  0  0  0  0  0999 V2000
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    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (250)
2536

>  <Formula> (250)
C30H31F3N8O

>  <MolWeight> (250)
576.6153496

>  <Item Name> (250)
Bafetinib (INNO-406)

>  <Catalog Number> (250)
S1369

>  <Synonyms> (250)
NS-187

>  <Target> (250)
Abl,Lyn

>  <Form> (250)
Free Base

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

>  <CAS Number> (250)
859212-16-1

>  <ALogP> (250)
4.197

>  <HBA_Count> (250)
5

>  <HBD_Count> (250)
2

>  <Num_RotatableBonds> (250)
9

$$$$
