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PARP

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ABT-888(Veliparib).cdx

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VEGFR, PDGFR, c-Kit

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untitled.cdx
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Saracatinib (AZD0530)

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MEK

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M  END
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8

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Nintedanib (BIBF 1120)

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N/A

>  <Target> (5)
VEGFR, PDGFR, FGFR

>  <Form> (5)
Free Base

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http://www.selleckchem.com/products/BIBF1120.html

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656247-17-5

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untitled.cdx

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/07131713352D

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>  <Mol_ID> (6)
9

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N/A

>  <Target> (6)
Src

>  <Form> (6)
Free Base

>  <URL> (6)
http://www.selleckchem.com/products/Bosutinib.html

>  <CAS Number> (6)
380843-75-4

>  <ALogP> (6)
4.883

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4

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1

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9

>  <Name> (6)
Bosutinib (SKI-606).cdx

$$$$
Dasatinib.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (7)
10

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>  <MolWeight> (7)
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>  <Item Name> (7)
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>  <Synonyms> (7)
Sprycel

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

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

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Dasatinib.cdx

$$$$

csChFnd80/07131713352D

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M  END
>  <Mol_ID> (8)
11

>  <Formula> (8)
C21H21FN6O

>  <MolWeight> (8)
392.4294432

>  <Item Name> (8)
Dovitinib (TKI-258, CHIR-258)

>  <Catalog Number> (8)
S1018

>  <Synonyms> (8)
CHIR-258

>  <Target> (8)
c-Kit, FGFR, Flt, VEGFR, PDGFR

>  <Form> (8)
Citrate

>  <URL> (8)
http://www.selleckchem.com/products/CHIR-258.html

>  <CAS Number> (8)
405169-16-6

>  <ALogP> (8)
1.781

>  <HBA_Count> (8)
2

>  <HBD_Count> (8)
3

>  <Num_RotatableBonds> (8)
2

$$$$
untitled.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (9)
12

>  <Formula> (9)
C22H24ClFN4O3

>  <MolWeight> (9)
446.9023632

>  <Item Name> (9)
Gefitinib (ZD1839)

>  <Catalog Number> (9)
S1025

>  <Synonyms> (9)
ZD-1839

>  <Target> (9)
EGFR

>  <Form> (9)
Free Base

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

>  <CAS Number> (9)
184475-35-2

>  <ALogP> (9)
4.203

>  <HBA_Count> (9)
5

>  <HBD_Count> (9)
1

>  <Num_RotatableBonds> (9)
8

>  <Name> (9)
untitled.cdx

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (10)
13

>  <Formula> (10)
C13H13N3O3

>  <MolWeight> (10)
259.26062

>  <Item Name> (10)
Lenalidomide (CC-5013)

>  <Catalog Number> (10)
S1029

>  <Synonyms> (10)
CC-5013

>  <Target> (10)
TNF-alpha

>  <Form> (10)
Free Base

>  <URL> (10)
http://www.selleckchem.com/products/Lenalidomide.html

>  <CAS Number> (10)
191732-72-6

>  <ALogP> (10)
-0.515

>  <HBA_Count> (10)
3

>  <HBD_Count> (10)
2

>  <Num_RotatableBonds> (10)
1

>  <Name> (10)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (11)
14

>  <Formula> (11)
C21H23N3O2

>  <MolWeight> (11)
349.42622

>  <Item Name> (11)
Panobinostat (LBH589)

>  <Catalog Number> (11)
S1030

>  <Synonyms> (11)
N/A

>  <Target> (11)
HDAC

>  <Form> (11)
Free Base

>  <URL> (11)
http://www.selleckchem.com/products/LBH-589.html

>  <CAS Number> (11)
404950-80-7

>  <ALogP> (11)
3.194

>  <HBA_Count> (11)
1

>  <HBD_Count> (11)
3

>  <Num_RotatableBonds> (11)
7

>  <Name> (11)
untitled.cdx

$$$$
untitled.cdx
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Bcl-2 

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852808-04-9

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$$$$
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$$$$
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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C22H29N5O9P2

>  <MolWeight> (15)
569.441282

>  <Item Name> (15)
Motesanib Diphosphate (AMG-706)

>  <Catalog Number> (15)
S1032

>  <Synonyms> (15)
AMG-706

>  <Target> (15)
VEGFR, PDGFR, c-Kit

>  <Form> (15)
Diphosphate

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

>  <CAS Number> (15)
857876-30-3

>  <ALogP> (15)
1.783

>  <HBA_Count> (15)
3

>  <HBD_Count> (15)
3

>  <Num_RotatableBonds> (15)
5

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Motesanib Diphosphate(AMG-706).cdx

$$$$
untitled.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C28H22F3N7O

>  <MolWeight> (16)
529.5157896

>  <Item Name> (16)
Nilotinib (AMN-107)

>  <Catalog Number> (16)
S1033

>  <Synonyms> (16)
Tasigna

>  <Target> (16)
Bcr-Abl

>  <Form> (16)
Free Base

>  <URL> (16)
http://www.selleckchem.com/products/Nilotinib.html

>  <CAS Number> (16)
641571-10-0

>  <ALogP> (16)
5.084

>  <HBA_Count> (16)
5

>  <HBD_Count> (16)
2

>  <Num_RotatableBonds> (16)
7

>  <Name> (16)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/07131713352D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C16H14F3IN2O4

>  <MolWeight> (17)
482.1930396

>  <Item Name> (17)
PD0325901

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S1036

>  <Synonyms> (17)
N/A

>  <Target> (17)
MEK

>  <Form> (17)
Free Base

>  <URL> (17)
http://www.selleckchem.com/products/PD-0325901.html

>  <CAS Number> (17)
391210-10-9

>  <ALogP> (17)
2.578

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2

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4

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7

>  <Name> (17)
untitled.cdx

$$$$
1.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (18)
18

>  <Formula> (18)
C19H16N4O3

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PI-103

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S1038

>  <Synonyms> (18)
N/A

>  <Target> (18)
DNA-PK, PI3K, mTOR

>  <Form> (18)
Free Base

>  <URL> (18)
http://www.selleckchem.com/products/PI-103.html

>  <CAS Number> (18)
371935-74-9

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5

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1

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2

>  <Name> (18)
1.cdx

$$$$
RAPAMYCIN.cdx
csChFnd80/07131713352D

 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C51H79NO13

>  <MolWeight> (19)
914.17186

>  <Item Name> (19)
Rapamycin (Sirolimus)

>  <Catalog Number> (19)
S1039

>  <Synonyms> (19)
N/A

>  <Target> (19)
mTOR

>  <Form> (19)
Free Base

>  <URL> (19)
http://www.selleckchem.com/products/Rapamycin.html

>  <CAS Number> (19)
53123-88-9

>  <ALogP> (19)
6.295

>  <HBA_Count> (19)
10

>  <HBD_Count> (19)
2

>  <Num_RotatableBonds> (19)
6

>  <Name> (19)
RAPAMYCIN.cdx

$$$$

csChFnd80/07131713352D

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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C28H24ClF3N4O6S

>  <MolWeight> (20)
637.0265696

>  <Item Name> (20)
Sorafenib Tosylate

>  <Catalog Number> (20)
S1040

>  <Synonyms> (20)
Bay 43-9006

>  <Target> (20)
VEGFR, PDGFR, Raf

>  <Form> (20)
Tosylate

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

>  <CAS Number> (20)
475207-59-1

>  <ALogP> (20)
5.824

>  <HBA_Count> (20)
4

>  <HBD_Count> (20)
3

>  <Num_RotatableBonds> (20)
7

$$$$

csChFnd80/07131713352D

 38 39  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C26H33FN4O7

>  <MolWeight> (21)
532.5612232

>  <Item Name> (21)
Sunitinib Malate (Sutent)

>  <Catalog Number> (21)
S1042

>  <Synonyms> (21)
SU-11248

>  <Target> (21)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (21)
Malate

>  <URL> (21)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

>  <CAS Number> (21)
341031-54-7

>  <ALogP> (21)
-1.049

>  <HBA_Count> (21)
4

>  <HBD_Count> (21)
4

>  <Num_RotatableBonds> (21)
10

$$$$
Trichostatin A.cdx
csChFnd80/07131713352D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  1  0  0  0
M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C17H22N2O3

>  <MolWeight> (22)
302.36818

>  <Item Name> (22)
Trichostatin A (TSA)

>  <Catalog Number> (22)
S1045

>  <Synonyms> (22)
TSA

>  <Target> (22)
HDAC

>  <Form> (22)
Free Base

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

>  <CAS Number> (22)
58880-19-6

>  <ALogP> (22)
2.772

>  <HBA_Count> (22)
2

>  <HBD_Count> (22)
1

>  <Num_RotatableBonds> (22)
6

>  <Name> (22)
Trichostatin A.cdx

$$$$
vorinostat.cdx
csChFnd80/07131713352D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C14H20N2O3

>  <MolWeight> (23)
264.3202

>  <Item Name> (23)
Vorinostat (SAHA, MK0683)

>  <Catalog Number> (23)
S1047

>  <Synonyms> (23)
Zolinza, MK-0683

>  <Target> (23)
HDAC

>  <Form> (23)
Free Base

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

>  <CAS Number> (23)
149647-78-9

>  <ALogP> (23)
2.005

>  <HBA_Count> (23)
2

>  <HBD_Count> (23)
2

>  <Num_RotatableBonds> (23)
8

>  <Name> (23)
vorinostat.cdx

$$$$
untitled.cdx
csChFnd80/07131713352D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.9377    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    6.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    5.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    6.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6272    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9895    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 18 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C23H28N8OS

>  <MolWeight> (24)
464.58642

>  <Item Name> (24)
VX-680 (MK-0457, Tozasertib)

>  <Catalog Number> (24)
S1048

>  <Synonyms> (24)
N/A

>  <Target> (24)
Aurora Kinase

>  <Form> (24)
Free Base

>  <URL> (24)
http://www.selleckchem.com/products/VX-680(MK-0457).html

>  <CAS Number> (24)
639089-54-6

>  <ALogP> (24)
4.445

>  <HBA_Count> (24)
4

>  <HBD_Count> (24)
3

>  <Num_RotatableBonds> (24)
7

>  <Name> (24)
untitled.cdx

$$$$
Y-27632 2HCL.cdx
csChFnd80/07131713352D

 20 19  0  0  0  0  0  0  0  0999 V2000
   10.0971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6971    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    1.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6246    1.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C14H23Cl2N3O

>  <MolWeight> (25)
320.25792

>  <Item Name> (25)
Y-27632 2HCl

>  <Catalog Number> (25)
S1049

>  <Synonyms> (25)
N/A

>  <Target> (25)
ROCK

>  <Form> (25)
Dihydrochloride

>  <URL> (25)
http://www.selleckchem.com/products/Y-27632.html

>  <CAS Number> (25)
129830-38-2

>  <ALogP> (25)
1.871

>  <HBA_Count> (25)
2

>  <HBD_Count> (25)
2

>  <Num_RotatableBonds> (25)
3

>  <Name> (25)
Y-27632 2HCL.cdx

$$$$
untitled.cdx
csChFnd80/07131713352D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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Elesclomol (STA-4783)

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S1052

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STA-4783

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HSP

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Free Base

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

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488832-69-5

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untitled.cdx
csChFnd80/07131713352D

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C21H20N4O3

>  <MolWeight> (27)
376.4085

>  <Item Name> (27)
Entinostat (MS-275, SNDX-275)

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S1053

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SNDX-275

>  <Target> (27)
HDAC

>  <Form> (27)
Free Base

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

>  <CAS Number> (27)
209783-80-2

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2.071

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4

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3

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7

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untitled.cdx

$$$$
untitled.cdx
csChFnd80/07131713352D

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C32H29N5O2

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Enzastaurin (LY317615)

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N/A

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PKC

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Free Base

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untitled.cdx

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29

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>  <Item Name> (29)
Obatoclax mesylate (GX15-070)

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N/A

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Mesylate

>  <URL> (29)
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803712-79-0

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PARP

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

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763113-22-0

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AZD2281.cdx

$$$$
nutlin-3.cdx
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Mdm2

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nutlin-3.cdx

$$$$
untitled.cdx
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untitled.cdx

$$$$
untitled.cdx
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p38 MAPK

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Free Base

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http://www.selleckchem.com/products/SB-203580.html

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152121-47-6

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SB203580.cdx

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C25H23Cl2N5O

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MK-2206 dihydrochloride

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N/A

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Akt

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Dihydrochloride

>  <URL> (38)
http://www.selleckchem.com/products/MK-2206.html

>  <CAS Number> (38)
1032350-13-2

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4.183

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3

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2

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3

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39

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C28H30ClN5O4S

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SU11274

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S1080

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PKI-SU11274

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c-Met

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Free Base

>  <URL> (39)
http://www.selleckchem.com/products/SU11274.html

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658084-23-2

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3.477

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$$$$
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40

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N/A

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Hedgehog, P-gp

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

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879085-55-9

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1089283-49-7

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c-Met

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Free Base

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956905-27-4

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47

>  <Formula> (47)
C19H21FN3O5P

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Rucaparib (AG-014699,PF-01367338) phosphate

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S1098

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AG-014447

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PARP

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Phosphate

>  <URL> (47)
http://www.selleckchem.com/products/AG-014699.html

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459868-92-9

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>  <Mol_ID> (48)
48

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C20H17Cl3N4

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Vatalanib (PTK787) 2HCl

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ZK222584

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VEGFR, c-Kit, Flt

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

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212141-51-0

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49

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C19H18N4O2

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PI3K

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154447-36-6

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N/A

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

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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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untitled.cdx

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Everolimus.cdx
csChFnd80/07131713352D

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mTOR

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Free Base

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Everolimus.cdx

$$$$
TW 37.cdx
csChFnd80/07131713352D

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TW 37.cdx

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Sirtuin

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Aurora Kinase

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60

>  <Formula> (60)
C32H49ClN4O8

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17-DMAG HCl (Alvespimycin)

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S1142

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NSC 707545

>  <Target> (60)
HSP

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Hydrochloride

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http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

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467214-21-7

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2.428

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17-DMAG.cdx

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
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BMS-387032

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CDK

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http://www.selleckchem.com/products/SNS-032.html

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345627-80-7

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untitled.cdx

$$$$
untitled.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C26H30FN7O3

>  <MolWeight> (62)
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>  <Item Name> (62)
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AZD1152

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Aurora Kinase

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Free Base

>  <URL> (62)
http://www.selleckchem.com/products/AZD1152-HQPA.html

>  <CAS Number> (62)
722544-51-6

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untitled.cdx

$$$$
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Docetaxel.cdx

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Paclitaxel.cdx
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Free Base

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Paclitaxel.cdx

$$$$
untitled.cdx
csChFnd80/07131713352D

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untitled.cdx

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Aurora Kinase

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1146618-41-8

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SNS-314 Mesylate.cdx

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Capecitabine.cdx
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Captabin

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DNA/RNA Synthesis

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Free Base

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154361-50-9

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Capecitabine.cdx

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Microtubule Associated

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Free Base

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http://www.selleckchem.com/products/ABT-751.html

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Aurora Kinase, VEGFR

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cyc116.cdx

$$$$
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S1180

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N/A

>  <Target> (74)
Wnt/beta-catenin

>  <Form> (74)
Free Base

>  <URL> (74)
http://www.selleckchem.com/products/XAV-939.html

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284028-89-3

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XAV-939.cdx

$$$$
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>  <Synonyms> (75)
N/A

>  <Target> (75)
Flt, Aurora Kinase, VEGFR

>  <Form> (75)
Tartaric Acid

>  <URL> (75)
http://www.selleckchem.com/products/ENMD-2076.html

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934353-76-1

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ENMD-2076.cdx

$$$$
BIBR1532.cdx
csChFnd80/07131713352D

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76

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C21H17NO3

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BIBR1532

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S1186

>  <Synonyms> (76)
N/A

>  <Target> (76)
Telomerase

>  <Form> (76)
Free Base

>  <URL> (76)
http://www.selleckchem.com/products/BIBR1532.html

>  <CAS Number> (76)
321674-73-1

>  <ALogP> (76)
4.067

>  <HBA_Count> (76)
2

>  <HBD_Count> (76)
1

>  <Num_RotatableBonds> (76)
4

>  <Name> (76)
BIBR1532.cdx

$$$$
Anastrozole.cdx
csChFnd80/07131713352D

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77

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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> (77)
Aromatase

>  <Form> (77)
Free Base

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

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120511-73-1

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2

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0

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Anastrozole.cdx

$$$$
Aprepitant.cdx
csChFnd80/07131713352D

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Substance P

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Free Base

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Aprepitant.cdx

$$$$
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N/A

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Androgen Receptor, P450

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Free Base

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http://www.selleckchem.com/products/Bicalutamide(Casodex).html

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90357-06-5

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bicalutamide.cdx

$$$$
S119401 CUDC-101.cdx
csChFnd80/07131713352D

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>  <Target> (80)
HDAC, EGFR, HER2

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Free Base

>  <URL> (80)
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S119401 CUDC-101.cdx

$$$$
Exemestane.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (81)
81

>  <Formula> (81)
C20H24O2

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S1196

>  <Synonyms> (81)
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>  <Target> (81)
Aromatase

>  <Form> (81)
Free Base

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

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107868-30-4

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Exemestane.cdx

$$$$
Cladribine.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (82)
82

>  <Formula> (82)
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Cladribine

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S1199

>  <Synonyms> (82)
Leustatin

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DNA/RNA Synthesis

>  <Form> (82)
Free Base

>  <URL> (82)
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4291-63-8

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>  <Name> (82)
Cladribine.cdx

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/07131713352D

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Dacogen

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DNA/RNA Synthesis

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Free Base

>  <URL> (83)
http://www.selleckchem.com/products/Decitabine.html

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2353-33-5

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decitabine (2¡ä-deoxy-5-azacytidine).cdx

$$$$
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Tivozanib (AV-951)

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>  <Synonyms> (84)
N/A

>  <Target> (84)
VEGFR, c-Kit, PDGFR

>  <Form> (84)
Free Base

>  <URL> (84)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (84)
475108-18-0

>  <ALogP> (84)
4.039

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AV-951.cdx

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/07131713352D

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>  <Mol_ID> (85)
85

>  <Formula> (85)
C27H30ClNO11

>  <MolWeight> (85)
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>  <Item Name> (85)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (85)
S1208

>  <Synonyms> (85)
N/A

>  <Target> (85)
Topoisomerase

>  <Form> (85)
Hydrochloride

>  <URL> (85)
http://www.selleckchem.com/products/Adriamycin.html

>  <CAS Number> (85)
25316-40-9

>  <ALogP> (85)
0.338

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Adriamycin (Doxorubicin Hydrochloride).cdx

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/07131713352D

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>  <Mol_ID> (86)
86

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5-FU, Carac, Efudex, Fluoroplex

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DNA/RNA Synthesis

>  <Form> (86)
Free Base

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

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51-21-8

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>  <Name> (86)
Adrucil (Fluorouracil).cdx

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/07131713352D

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>  <Mol_ID> (87)
87

>  <Formula> (87)
C20H22N8O5

>  <MolWeight> (87)
454.43928

>  <Item Name> (87)
Abitrexate (Methotrexate)

>  <Catalog Number> (87)
S1210

>  <Synonyms> (87)
Methotrexate, Rheumatrex, Trexall

>  <Target> (87)
DHFR

>  <Form> (87)
Free Base

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

>  <CAS Number> (87)
59-05-2

>  <ALogP> (87)
0.114

>  <HBA_Count> (87)
7

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>  <Name> (87)
Abitrexate (Methotrexate).cdx

$$$$
Bleomycin sulfate.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (88)
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Bleomycin sulfate

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S1214

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Blenoxane

>  <Target> (88)
DNA/RNA Synthesis

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Sulfate

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

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9041-93-4

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>  <Name> (88)
Bleomycin sulfate.cdx

$$$$
Clofarabine.cdx
csChFnd80/07131713352D

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DNA/RNA Synthesis

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Free Base

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

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Clofarabine.cdx

$$$$
OSI-930.cdx
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>  <Mol_ID> (90)
90

>  <Formula> (90)
C22H16F3N3O2S

>  <MolWeight> (90)
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OSI-930

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S1220

>  <Synonyms> (90)
N/A

>  <Target> (90)
c-Kit, VEGFR

>  <Form> (90)
Free Base

>  <URL> (90)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (90)
728033-96-3

>  <ALogP> (90)
6.266

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OSI-930.cdx

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/07131713352D

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M  END
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91

>  <Formula> (91)
C8H14N2O4Pt

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397.28576

>  <Item Name> (91)
Oxaliplatin (Eloxatin)

>  <Catalog Number> (91)
S1224

>  <Synonyms> (91)
Eloxatin

>  <Target> (91)
DNA/RNA Synthesis

>  <Form> (91)
Free Base

>  <URL> (91)
http://www.selleckchem.com/products/Eloxatin.html

>  <CAS Number> (91)
61825-94-3

>  <ALogP> (91)
-3.423

>  <HBA_Count> (91)
0

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1

>  <Name> (91)
Eloxatin (Oxaliplatin).cdx

$$$$
Etoposide.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (92)
92

>  <Formula> (92)
C29H32O13

>  <MolWeight> (92)
588.55658

>  <Item Name> (92)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (92)
S1225

>  <Synonyms> (92)
Vepesid

>  <Target> (92)
Topoisomerase

>  <Form> (92)
Free Base

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

>  <CAS Number> (92)
33419-42-0

>  <ALogP> (92)
0.935

>  <HBA_Count> (92)
10

>  <HBD_Count> (92)
3

>  <Num_RotatableBonds> (92)
5

>  <Name> (92)
Etoposide.cdx

$$$$
KU-0063794.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (93)
93

>  <Formula> (93)
C25H31N5O4

>  <MolWeight> (93)
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>  <Item Name> (93)
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>  <Catalog Number> (93)
S1226

>  <Synonyms> (93)
N/A

>  <Target> (93)
mTOR

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (93)
938440-64-3

>  <ALogP> (93)
3.274

>  <HBA_Count> (93)
6

>  <HBD_Count> (93)
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>  <Num_RotatableBonds> (93)
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>  <Name> (93)
KU-0063794.cdx

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/07131713352D

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>  <Mol_ID> (94)
94

>  <Formula> (94)
C28H28ClNO4S

>  <MolWeight> (94)
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>  <Item Name> (94)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (94)
S1227

>  <Synonyms> (94)
Raloxifene Hydrochloride, keoxifene

>  <Target> (94)
Estrogen/progestogen Receptor

>  <Form> (94)
Hydrochloride

>  <URL> (94)
http://www.selleckchem.com/products/Evista.html

>  <CAS Number> (94)
82640-04-8

>  <ALogP> (94)
6.843

>  <HBA_Count> (94)
2

>  <HBD_Count> (94)
2

>  <Num_RotatableBonds> (94)
7

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Evista (Raloxifene Hydrochloride).cdx

$$$$
Topotecan.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (95)
95

>  <Formula> (95)
C23H24ClN3O5

>  <MolWeight> (95)
457.90676

>  <Item Name> (95)
Topotecan HCl

>  <Catalog Number> (95)
S1231

>  <Synonyms> (95)
Hycamtin, NSC 609699

>  <Target> (95)
Topoisomerase

>  <Form> (95)
Hydrochloride

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

>  <CAS Number> (95)
119413-54-6

>  <ALogP> (95)
1.959

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4

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3

>  <Name> (95)
Topotecan.cdx

$$$$
2-Methoxyestradiol.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (96)
96

>  <Formula> (96)
C19H26O3

>  <MolWeight> (96)
302.40794

>  <Item Name> (96)
2-Methoxyestradiol

>  <Catalog Number> (96)
S1233

>  <Synonyms> (96)
2-ME2

>  <Target> (96)
HIF

>  <Form> (96)
Free Base

>  <URL> (96)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (96)
362-07-2

>  <ALogP> (96)
3.821

>  <HBA_Count> (96)
1

>  <HBD_Count> (96)
2

>  <Num_RotatableBonds> (96)
1

>  <Name> (96)
2-Methoxyestradiol.cdx

$$$$
Letrozole.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (97)
97

>  <Formula> (97)
C17H11N5

>  <MolWeight> (97)
285.30274

>  <Item Name> (97)
Letrozole

>  <Catalog Number> (97)
S1235

>  <Synonyms> (97)
Femara, Piroxicam

>  <Target> (97)
Aromatase

>  <Form> (97)
Free Base

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

>  <CAS Number> (97)
112809-51-5

>  <ALogP> (97)
2.749

>  <HBA_Count> (97)
2

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0

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3

>  <Name> (97)
Letrozole.cdx

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/07131713352D

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C6H6N6O2

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Temozolomide

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Methazolastone, Temodar, Temodal

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DNA/RNA Synthesis

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Free Base

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85622-93-1

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Methazolastone (Temozolomide).cdx

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99

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C23H21N5O3S

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>  <Item Name> (99)
Amuvatinib (MP-470)

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N/A

>  <Target> (99)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (99)
Free Base

>  <URL> (99)
http://www.selleckchem.com/products/MP-470.html

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850879-09-3

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MP-470.cdx

$$$$
JNJ-7706621.cdx
csChFnd80/07131713352D

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100

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C15H12F2N6O3S

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JNJ-7706621

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S1249

>  <Synonyms> (100)
N/A

>  <Target> (100)
CDK, Aurora Kinase

>  <Form> (100)
Free Base

>  <URL> (100)
http://www.selleckchem.com/products/JNJ-7706621.html

>  <CAS Number> (100)
443797-96-4

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2.226

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5

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3

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>  <Name> (100)
JNJ-7706621.cdx

$$$$
MDV3100.cdx
csChFnd80/07131713352D

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101

>  <Formula> (101)
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MDV3100 (Enzalutamide)

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N/A

>  <Target> (101)
Androgen Receptor, P450

>  <Form> (101)
Free Base

>  <URL> (101)
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915087-33-1

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MDV3100.cdx

$$$$
Celecoxib.cdx
csChFnd80/07131713352D

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C17H14F3N3O2S

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S1261

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Celebrex, Celebra

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COX

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Free Base

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169590-42-5

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Celecoxib.cdx

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PD173074.cdx
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103

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C28H41N7O3

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PD173074

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S1264

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N/A

>  <Target> (103)
FGFR, VEGFR

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Free Base

>  <URL> (103)
http://www.selleckchem.com/products/PD-173074.html

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219580-11-7

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PD173074.cdx

$$$$
WYE-354.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (104)
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C24H29N7O5

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mTOR

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Free Base

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1062169-56-5

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WYE-354.cdx

$$$$
PLX-4032.cdx
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Raf

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PLX-4032.cdx

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Altretamine.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (106)
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C9H18N6

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Altretamine (Hexalen)

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S1278

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Hexalen

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DNA alkylator

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Free Base

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645-05-6

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Altretamine.cdx

$$$$
Anagrelide hydrochloride.cdx
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107

>  <Formula> (107)
C10H8Cl3N3O

>  <MolWeight> (107)
292.54902

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Anagrelide hydrochloride

>  <Catalog Number> (107)
S3172

>  <Synonyms> (107)
N/A

>  <Target> (107)
PDE

>  <Form> (107)
Hydrochloride

>  <URL> (107)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (107)
58579-51-4

>  <ALogP> (107)
2.347

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2

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Anagrelide hydrochloride.cdx

$$$$
Flutamide .cdx
csChFnd80/07131713352D

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108

>  <Formula> (108)
C11H11F3N2O3

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276.2118496

>  <Item Name> (108)
Flutamide (Eulexin)

>  <Catalog Number> (108)
S1908

>  <Synonyms> (108)
Flutamin, Drogenil

>  <Target> (108)
P450

>  <Form> (108)
Free Base

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

>  <CAS Number> (108)
13311-84-7

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2.916

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Flutamide .cdx

$$$$
FLUVASTATIN SODIUM.cdx
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109

>  <Formula> (109)
C24H25FNNaO4

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433.4477732

>  <Item Name> (109)
Fluvastatin sodium (Lescol)

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S1909

>  <Synonyms> (109)
Vastin

>  <Target> (109)
HMG-CoA Reductase

>  <Form> (109)
Sodium

>  <URL> (109)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

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93957-55-2

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FLUVASTATIN SODIUM.cdx

$$$$
Megestrol Acetate.cdx
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110

>  <Formula> (110)
C24H32O4

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Megestrol Acetate

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S1304

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Megace, Megace ES

>  <Target> (110)
Androgen Receptor

>  <Form> (110)
Free Base

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

>  <CAS Number> (110)
595-33-5

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$$$$
Dexamethasone.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C22H29FO5

>  <MolWeight> (111)
392.4610632

>  <Item Name> (111)
Dexamethasone

>  <Catalog Number> (111)
S1322

>  <Synonyms> (111)
Decadron

>  <Target> (111)
IL Receptor

>  <Form> (111)
Free Base

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

>  <CAS Number> (111)
50-02-2

>  <ALogP> (111)
1.708

>  <HBA_Count> (111)
2

>  <HBD_Count> (111)
2

>  <Num_RotatableBonds> (111)
2

>  <Name> (111)
Dexamethasone.cdx

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C22H19Cl3N8

>  <MolWeight> (112)
501.79886

>  <Item Name> (112)
CHIR-99021 (CT99021) HCl

>  <Catalog Number> (112)
S2924

>  <Synonyms> (112)
N/A

>  <Target> (112)
PI3K/Akt/mTOR

>  <Form> (112)
Hydrochloride

>  <URL> (112)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

>  <CAS Number> (112)
252917-06-9 (free base)

>  <ALogP> (112)
4.858

>  <HBA_Count> (112)
4

>  <HBD_Count> (112)
3

>  <Num_RotatableBonds> (112)
7

>  <Name> (112)
CHIR-99021 (CT99021) hcl.cdx

$$$$
Bafetinib.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (113)
113

>  <Formula> (113)
C30H31F3N8O

>  <MolWeight> (113)
576.6153496

>  <Item Name> (113)
Bafetinib (INNO-406)

>  <Catalog Number> (113)
S1369

>  <Synonyms> (113)
NS-187

>  <Target> (113)
Bcr-Abl

>  <Form> (113)
Free Base

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

>  <CAS Number> (113)
859212-16-1

>  <ALogP> (113)
4.197

>  <HBA_Count> (113)
5

>  <HBD_Count> (113)
2

>  <Num_RotatableBonds> (113)
9

>  <Name> (113)
Bafetinib.cdx

$$$$
Pelitinib.cdx
csChFnd80/07131713352D

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WAY-EKB 569

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EGFR

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Free Base

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257933-82-7

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Pelitinib.cdx

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115

>  <Formula> (115)
C20H19BrN4O3

>  <MolWeight> (115)
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>  <Item Name> (115)
YM155 (Sepantronium Bromide)

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N/A

>  <Target> (115)
Survivin

>  <Form> (115)
Bromide

>  <URL> (115)
http://www.selleckchem.com/products/YM155.html

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781661-94-7

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S1130.cdx

$$$$
Zileuton.cdx
csChFnd80/07131713352D

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116

>  <Formula> (116)
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>  <Item Name> (116)
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S1443

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ZYFLO

>  <Target> (116)
Lipoxygenase

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Free Base

>  <URL> (116)
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111406-87-2

>  <ALogP> (116)
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1

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>  <Name> (116)
Zileuton.cdx

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (117)
117

>  <Formula> (117)
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>  <MolWeight> (117)
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>  <Item Name> (117)
Ispinesib (SB-715992)

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S1452

>  <Synonyms> (117)
N/A

>  <Target> (117)
Kinesin

>  <Form> (117)
Free Base

>  <URL> (117)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (117)
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Ispinesib, SB-715992.cdx

$$$$
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R115777

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Farnesyltransferase, Ras

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Free Base

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192185-72-1

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Tipifarnib.cdx

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untitled.cdx
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Zibotentan (ZD4054)

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S1456

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N/A

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ETA Receptor

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Free Base

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186497-07-4

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1.456

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untitled.cdx

$$$$
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csChFnd80/07131713352D

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Hectorol

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Vitamin

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Doxercalciferol.cdx

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csChFnd80/07131713352D

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TGF-beta/Smad

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C27H32N6

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440.58318

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AEE788 (NVP-AEE788)

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S1486

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N/A

>  <Target> (122)
EGFR, Flt, VEGFR, HER2

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Free Base

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

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497839-62-0

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5.042

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AEE-788.cdx

$$$$
PHA-793887.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (123)
123

>  <Formula> (123)
C19H31N5O2

>  <MolWeight> (123)
361.48174

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PHA-793887

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S1487

>  <Synonyms> (123)
N/A

>  <Target> (123)
CDK

>  <Form> (123)
Free Base

>  <URL> (123)
http://www.selleckchem.com/products/PHA-793887.html

>  <CAS Number> (123)
718630-59-2

>  <ALogP> (123)
1.895

>  <HBA_Count> (123)
3

>  <HBD_Count> (123)
2

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4

>  <Name> (123)
PHA-793887.cdx

$$$$

csChFnd80/07131713352D

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>  <Mol_ID> (124)
124

>  <Formula> (124)
C14H16ClN3O4S2

>  <MolWeight> (124)
389.87754

>  <Item Name> (124)
PIK-93

>  <Catalog Number> (124)
S1489

>  <Synonyms> (124)
N/A

>  <Target> (124)
PI3K, VEGFR

>  <Form> (124)
Free Base

>  <URL> (124)
http://www.selleckchem.com/products/PIK-93.html

>  <CAS Number> (124)
593960-11-3

>  <ALogP> (124)
1.076

>  <HBA_Count> (124)
4

>  <HBD_Count> (124)
3

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6

$$$$
AP24534.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (125)
125

>  <Formula> (125)
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>  <MolWeight> (125)
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>  <Item Name> (125)
Ponatinib (AP24534)

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>  <Synonyms> (125)
N/A

>  <Target> (125)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

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Free Base

>  <URL> (125)
http://www.selleckchem.com/products/AP24534.html

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943319-70-8

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4.884

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AP24534.cdx

$$$$
Fludarabine.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (126)
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Fludarabine (Fludara)

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S1491

>  <Synonyms> (126)
F-ara-A, NSC 118218

>  <Target> (126)
STAT, DNA/RNA Synthesis

>  <Form> (126)
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>  <URL> (126)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

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21679-14-1

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Fludarabine.cdx

$$$$
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csChFnd80/07131713352D

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HDAC

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Flt

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Chk

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Febuxostat.cdx

$$$$
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M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C30H33N3O5S

>  <MolWeight> (139)
547.66512

>  <Item Name> (139)
KU-60019

>  <Catalog Number> (139)
S1570

>  <Synonyms> (139)
N/A

>  <Target> (139)
ATM

>  <Form> (139)
Free Base

>  <URL> (139)
http://www.selleckchem.com/products/KU-60019.html

>  <CAS Number> (139)
925701-49-1

>  <ALogP> (139)
3.818

>  <HBA_Count> (139)
5

>  <HBD_Count> (139)
1

>  <Num_RotatableBonds> (139)
5

>  <Name> (139)
KU-60019.cdx

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C31H37N5O3

>  <MolWeight> (140)
527.65718

>  <Item Name> (140)
BIRB 796 (Doramapimod)

>  <Catalog Number> (140)
S1574

>  <Synonyms> (140)
N/A

>  <Target> (140)
p38 MAPK

>  <Form> (140)
Free Base

>  <URL> (140)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (140)
285983-48-4

>  <ALogP> (140)
5.907

>  <HBA_Count> (140)
4

>  <HBD_Count> (140)
2

>  <Num_RotatableBonds> (140)
8

>  <Name> (140)
BIRB 796 (Doramapimod).cdx

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C26H21N3O2S

>  <MolWeight> (141)
439.52884

>  <Item Name> (141)
Tie2 kinase inhibitor

>  <Catalog Number> (141)
S1577

>  <Synonyms> (141)
N/A

>  <Target> (141)
Tie-2

>  <Form> (141)
Free Base

>  <URL> (141)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (141)
948557-43-5

>  <ALogP> (141)
4.57

>  <HBA_Count> (141)
4

>  <HBD_Count> (141)
1

>  <Num_RotatableBonds> (141)
5

>  <Name> (141)
Tie 2k inase inhibitor.cdx

$$$$

csChFnd80/07131713352D

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M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C27H30Cl2F2N6O

>  <MolWeight> (142)
563.4695064

>  <Item Name> (142)
NVP-BSK805 2HCl

>  <Catalog Number> (142)
S2686

>  <Synonyms> (142)
N/A

>  <Target> (142)
JAK

>  <Form> (142)
HCl

>  <URL> (142)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (142)
1092499-93-8 (free base)

>  <ALogP> (142)
3.92

>  <HBA_Count> (142)
4

>  <HBD_Count> (142)
1

>  <Num_RotatableBonds> (142)
5

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C29H35NO2

>  <MolWeight> (143)
429.5937

>  <Item Name> (143)
Mifepristone (Mifeprex)

>  <Catalog Number> (143)
S2606

>  <Synonyms> (143)
RU-486, Mifegyne

>  <Target> (143)
Estrogen/progestogen Receptor

>  <Form> (143)
Free Base

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

>  <CAS Number> (143)
84371-65-3

>  <ALogP> (143)
5.655

>  <HBA_Count> (143)
1

>  <HBD_Count> (143)
0

>  <Num_RotatableBonds> (143)
3

>  <Name> (143)
MIFEPREX (mifepristone).cdx

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C24H21F2NO3

>  <MolWeight> (144)
409.4252464

>  <Item Name> (144)
Ezetimibe (Zetia)

>  <Catalog Number> (144)
S1655

>  <Synonyms> (144)
Zetia, Ezetrol

>  <Target> (144)
Others

>  <Form> (144)
Free Base

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

>  <CAS Number> (144)
163222-33-1

>  <ALogP> (144)
4.633

>  <HBA_Count> (144)
1

>  <HBD_Count> (144)
2

>  <Num_RotatableBonds> (144)
6

>  <Name> (144)
EZETIMIBE (ezetimibe).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C18H22O2

>  <MolWeight> (145)
270.36608

>  <Item Name> (145)
Estrone

>  <Catalog Number> (145)
S1665

>  <Synonyms> (145)
Oestrone

>  <Target> (145)
Estrogen/progestogen Receptor

>  <Form> (145)
Free Base

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

>  <CAS Number> (145)
53-16-7

>  <ALogP> (145)
3.938

>  <HBA_Count> (145)
1

>  <HBD_Count> (145)
1

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0

>  <Name> (145)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/07131713352D

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  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> (146)
146

>  <Formula> (146)
C10H20N2S4

>  <MolWeight> (146)
296.5392

>  <Item Name> (146)
Disulfiram (Antabuse)

>  <Catalog Number> (146)
S1680

>  <Synonyms> (146)
Antabuse, Antabus

>  <Target> (146)
Dehydrogenase

>  <Form> (146)
Free Base

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

>  <CAS Number> (146)
97-77-8

>  <ALogP> (146)
5.6

>  <HBA_Count> (146)
0

>  <HBD_Count> (146)
0

>  <Num_RotatableBonds> (146)
9

>  <Name> (146)
ANTABUSE (disulfiram).cdx

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/07131713352D

 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
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    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
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    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
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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  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> (147)
147

>  <Formula> (147)
C21H30O5

>  <MolWeight> (147)
362.4599

>  <Item Name> (147)
Hydrocortisone (Cortisol)

>  <Catalog Number> (147)
S1696

>  <Synonyms> (147)
Cortisol

>  <Target> (147)
Glucocorticoid Receptor

>  <Form> (147)
Free Base

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

>  <CAS Number> (147)
50-23-7

>  <ALogP> (147)
1.283

>  <HBA_Count> (147)
2

>  <HBD_Count> (147)
2

>  <Num_RotatableBonds> (147)
2

>  <Name> (147)
CETACORT (hydrocortisone).cdx

$$$$
estradiol.cdx
csChFnd80/07131713352D

 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
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    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (148)
148

>  <Formula> (148)
C18H24O2

>  <MolWeight> (148)
272.38196

>  <Item Name> (148)
Estradiol

>  <Catalog Number> (148)
S1709

>  <Synonyms> (148)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (148)
Estrogen/progestogen Receptor

>  <Form> (148)
Free Base

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

>  <CAS Number> (148)
50-28-2

>  <ALogP> (148)
3.838

>  <HBA_Count> (148)
0

>  <HBD_Count> (148)
2

>  <Num_RotatableBonds> (148)
0

>  <Name> (148)
estradiol.cdx

$$$$
DCC-2036.cdx
csChFnd80/07131713352D

 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
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   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
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    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
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 28 30  1  0  0  0  0
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 32 33  2  0  0  0  0
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 35 36  1  0  0  0  0
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 37 32  1  0  0  0  0
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 38 39  2  0  0  0  0
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 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C30H28FN7O3

>  <MolWeight> (149)
553.5868232

>  <Item Name> (149)
DCC-2036 (Rebastinib)

>  <Catalog Number> (149)
S2634

>  <Synonyms> (149)
N/A

>  <Target> (149)
Bcr-Abl

>  <Form> (149)
Free Base

>  <URL> (149)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (149)
1020172-07-9

>  <ALogP> (149)
5.14

>  <HBA_Count> (149)
6

>  <HBD_Count> (149)
3

>  <Num_RotatableBonds> (149)
7

>  <Name> (149)
DCC-2036.cdx

$$$$
IMURAN (azathioprine).cdx
csChFnd80/07131713352D

 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
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    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (150)
150

>  <Formula> (150)
C9H7N7O2S

>  <MolWeight> (150)
277.26258

>  <Item Name> (150)
Azathioprine (Azasan, Imuran)

>  <Catalog Number> (150)
S1721

>  <Synonyms> (150)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084

>  <Target> (150)
Rho

>  <Form> (150)
Free Base

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

>  <CAS Number> (150)
446-86-6

>  <ALogP> (150)
1.071

>  <HBA_Count> (150)
4

>  <HBD_Count> (150)
1

>  <Num_RotatableBonds> (150)
3

>  <Name> (150)
IMURAN (azathioprine).cdx

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/07131713352D

 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
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  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
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 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> (151)
151

>  <Formula> (151)
C8H12N4O5

>  <MolWeight> (151)
244.20468

>  <Item Name> (151)
Azacitidine (Vidaza)

>  <Catalog Number> (151)
S1782

>  <Synonyms> (151)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (151)
DNA/RNA Synthesis

>  <Form> (151)
Free Base

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

>  <CAS Number> (151)
320-67-2

>  <ALogP> (151)
-2.505

>  <HBA_Count> (151)
4

>  <HBD_Count> (151)
4

>  <Num_RotatableBonds> (151)
2

>  <Name> (151)
VIDAZA (azacitidine).cdx

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/07131713352D

 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> (152)
152

>  <Formula> (152)
C25H38O5

>  <MolWeight> (152)
418.56622

>  <Item Name> (152)
Simvastatin (Zocor)

>  <Catalog Number> (152)
S1792

>  <Synonyms> (152)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (152)
HMG-CoA Reductase

>  <Form> (152)
Free Base

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

>  <CAS Number> (152)
79902-63-9

>  <ALogP> (152)
4.634

>  <HBA_Count> (152)
4

>  <HBD_Count> (152)
1

>  <Num_RotatableBonds> (152)
7

>  <Name> (152)
ZOCOR (simvastatin).cdx

$$$$
RANEXA (ranolazine).cdx
csChFnd80/07131713352D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C24H33N3O4

>  <MolWeight> (153)
427.53652

>  <Item Name> (153)
Ranolazine (Ranexa)

>  <Catalog Number> (153)
S1799

>  <Synonyms> (153)
Ranexa

>  <Target> (153)
Calcium Channel

>  <Form> (153)
Free Base

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

>  <CAS Number> (153)
95635-55-5

>  <ALogP> (153)
2.991

>  <HBA_Count> (153)
3

>  <HBD_Count> (153)
2

>  <Num_RotatableBonds> (153)
9

>  <Name> (153)
RANEXA (ranolazine).cdx

$$$$
CEENU (lomustine).cdx
csChFnd80/07131713352D

 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
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    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 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> (154)
154

>  <Formula> (154)
C9H16ClN3O2

>  <MolWeight> (154)
233.69524

>  <Item Name> (154)
Lomustine (CeeNU)

>  <Catalog Number> (154)
S1840

>  <Synonyms> (154)
CCNU

>  <Target> (154)
DNA/RNA Synthesis

>  <Form> (154)
Free Base

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

>  <CAS Number> (154)
13010-47-4

>  <ALogP> (154)
2.394

>  <HBA_Count> (154)
2

>  <HBD_Count> (154)
1

>  <Num_RotatableBonds> (154)
4

>  <Name> (154)
CEENU (lomustine).cdx

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07131713352D

 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
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    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
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   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (155)
155

>  <Formula> (155)
C32H37NO8

>  <MolWeight> (155)
563.63808

>  <Item Name> (155)
Tamoxifen Citrate (Nolvadex)

>  <Catalog Number> (155)
S1972

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Istubal

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Estrogen/progestogen Receptor

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Citrate

>  <URL> (155)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

>  <CAS Number> (155)
54965-24-1

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1.966

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4

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0

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Nolvadex (Tamoxifen Citrate).cdx

$$$$
untitled.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (156)
156

>  <Formula> (156)
C29H41F2N5O

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>  <Item Name> (156)
Maraviroc

>  <Catalog Number> (156)
S2003

>  <Synonyms> (156)
UK-427857, Celsentri

>  <Target> (156)
CCR5

>  <Form> (156)
Free Base

>  <URL> (156)
http://www.selleckchem.com/products/Maraviroc.html

>  <CAS Number> (156)
376348-65-1

>  <ALogP> (156)
3.921

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3

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1

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8

>  <Name> (156)
untitled.cdx

$$$$
Quercetin.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C15H10O7

>  <MolWeight> (157)
302.2357

>  <Item Name> (157)
Quercetin (Sophoretin)

>  <Catalog Number> (157)
S2391

>  <Synonyms> (157)
Meletin, Quercetine

>  <Target> (157)
PI3K, PKC, Src, Sirtuin

>  <Form> (157)
Free Base

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

>  <CAS Number> (157)
117-39-5

>  <ALogP> (157)
1.63

>  <HBA_Count> (157)
2

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5

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1

>  <Name> (157)
Quercetin.cdx

$$$$
E7080.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C21H19ClN4O4

>  <MolWeight> (158)
426.85296

>  <Item Name> (158)
E7080 (Lenvatinib)

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S1164

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N/A

>  <Target> (158)
VEGFR

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Free Base

>  <URL> (158)
http://www.selleckchem.com/products/E7080.html

>  <CAS Number> (158)
417716-92-8

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2.832

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5

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>  <Name> (158)
E7080.cdx

$$$$
LDE225.cdx
csChFnd80/07131713352D

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N/A

>  <Target> (159)
Smoothened

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Free Base

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956697-53-3

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LDE225.cdx

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (160)
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>  <Formula> (160)
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DNA alkylator

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Cyclophosphamide monohydrate.cdx

$$$$
AG14361.cdx
csChFnd80/07131713352D

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161

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C19H20N4O

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S2178

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N/A

>  <Target> (161)
PARP

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Free Base

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328543-09-5

>  <ALogP> (161)
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1

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AG14361.cdx

$$$$
MLN2238.cdx
csChFnd80/07131713352D

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162

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Ixazomib (MLN2238)

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Proteasome

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Free Base

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MLN2238.cdx

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GSK 461364.cdx
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Proteasome

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GSI-IX

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Gamma-secretase, Beta Amyloid

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Free Base

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http://www.selleckchem.com/products/DAPT-GSI-IX.html

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irinotecan.cdx
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169

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Irinotecan HCl Trihydrate (Campto)

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CPT 11, Camptosar, Campto, Irinotecan

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Topoisomerase

>  <Form> (169)
HCl & trihydrate

>  <URL> (169)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (169)
136572-09-3

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irinotecan.cdx

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csChFnd80/07131713352D

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170

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>  <Item Name> (170)
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JAK

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Free Base

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$$$$
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M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C27H27N5O2

>  <MolWeight> (171)
453.53558

>  <Item Name> (171)
SB590885

>  <Catalog Number> (171)
S2220

>  <Synonyms> (171)
GSK2118436

>  <Target> (171)
Raf

>  <Form> (171)
Free Base

>  <URL> (171)
http://www.selleckchem.com/products/SB590885.html

>  <CAS Number> (171)
405554-55-4

>  <ALogP> (171)
4.503

>  <HBA_Count> (171)
4

>  <HBD_Count> (171)
1

>  <Num_RotatableBonds> (171)
7

>  <Name> (171)
SB 590885.cdx

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (172)
172

>  <Formula> (172)
C22H18O11

>  <MolWeight> (172)
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>  <Item Name> (172)
(-)-Epigallocatechin gallate

>  <Catalog Number> (172)
S2250

>  <Synonyms> (172)
EGCG

>  <Target> (172)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (172)
Free Base

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

>  <CAS Number> (172)
989-51-5

>  <ALogP> (172)
3.097

>  <HBA_Count> (172)
3

>  <HBD_Count> (172)
8

>  <Num_RotatableBonds> (172)
4

>  <Name> (172)
(-)-Epigallocatechin gallate.cdx

$$$$
Cyclosporin A.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (173)
173

>  <Formula> (173)
C62H111N11O12

>  <MolWeight> (173)
1202.61124

>  <Item Name> (173)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (173)
S2286

>  <Synonyms> (173)
Cyclosporine A

>  <Target> (173)
phosphatase

>  <Form> (173)
Free Base

>  <URL> (173)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (173)
59865-13-3

>  <ALogP> (173)
4.333

>  <HBA_Count> (173)
11

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5

>  <Num_RotatableBonds> (173)
15

>  <Name> (173)
Cyclosporin A.cdx

$$$$
Phloretin.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C15H14O5

>  <MolWeight> (174)
274.26866

>  <Item Name> (174)
Phloretin 

>  <Catalog Number> (174)
S2342

>  <Synonyms> (174)
Dihydronaringenin, Phloretol

>  <Target> (174)
SGLT

>  <Form> (174)
Free Base

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

>  <CAS Number> (174)
60-82-2

>  <ALogP> (174)
2.757

>  <HBA_Count> (174)
1

>  <HBD_Count> (174)
4

>  <Num_RotatableBonds> (174)
4

>  <Name> (174)
Phloretin.cdx

$$$$
Chrysophanic acid.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (175)
175

>  <Formula> (175)
C15H10O4

>  <MolWeight> (175)
254.2375

>  <Item Name> (175)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (175)
S2406

>  <Synonyms> (175)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (175)
EGFR, mTOR

>  <Form> (175)
Free Base

>  <URL> (175)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (175)
481-74-3

>  <ALogP> (175)
2.81

>  <HBA_Count> (175)
2

>  <HBD_Count> (175)
2

>  <Num_RotatableBonds> (175)
0

>  <Name> (175)
Chrysophanic acid.cdx

$$$$
PCI-32765.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (176)
176

>  <Formula> (176)
C25H24N6O2

>  <MolWeight> (176)
440.49706

>  <Item Name> (176)
PCI-32765 (Ibrutinib)

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S2680

>  <Synonyms> (176)
N/A

>  <Target> (176)
Src

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Free Base

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

>  <CAS Number> (176)
936563-96-1

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1

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5

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PCI-32765.cdx

$$$$
WAY362450.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (177)
177

>  <Formula> (177)
C25H24F2N2O3

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>  <Item Name> (177)
Turofexorate Isopropyl (XL335)

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S2694

>  <Synonyms> (177)
N/A

>  <Target> (177)
FXR

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Free Base

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http://www.selleckchem.com/products/way-362450.html

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629664-81-9

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4

>  <Name> (177)
WAY362450.cdx

$$$$
AMG900.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C28H21N7OS

>  <MolWeight> (178)
503.57764

>  <Item Name> (178)
AMG 900

>  <Catalog Number> (178)
S2719

>  <Synonyms> (178)
N/A

>  <Target> (178)
Aurora Kinase

>  <Form> (178)
Free Base

>  <URL> (178)
http://www.selleckchem.com/products/amg-900.html

>  <CAS Number> (178)
945595-80-2

>  <ALogP> (178)
6.487

>  <HBA_Count> (178)
6

>  <HBD_Count> (178)
2

>  <Num_RotatableBonds> (178)
6

>  <Name> (178)
AMG900.cdx

$$$$

csChFnd80/07131713352D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C22H30Cl2N4O6

>  <MolWeight> (179)
517.4028

>  <Item Name> (179)
Mitoxantrone 2HCl

>  <Catalog Number> (179)
S2485

>  <Synonyms> (179)
Novantrone

>  <Target> (179)
Topoisomerase

>  <Form> (179)
Dihydrochloride

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

>  <CAS Number> (179)
70476-82-3

>  <ALogP> (179)
0.832

>  <HBA_Count> (179)
2

>  <HBD_Count> (179)
8

>  <Num_RotatableBonds> (179)
12

$$$$
Mycophenolic acid.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C17H20O6

>  <MolWeight> (180)
320.3371

>  <Item Name> (180)
Mycophenolic acid

>  <Catalog Number> (180)
S2487

>  <Synonyms> (180)
Mycophenolate

>  <Target> (180)
Dehydrogenase

>  <Form> (180)
Free Base

>  <URL> (180)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (180)
24280-93-1

>  <ALogP> (180)
3.157

>  <HBA_Count> (180)
4

>  <HBD_Count> (180)
1

>  <Num_RotatableBonds> (180)
6

>  <Name> (180)
Mycophenolic acid.cdx

$$$$
GSK2126458.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (181)
181

>  <Formula> (181)
C25H17F2N5O3S

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505.4959864

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Omipalisib (GSK2126458, GSK458)

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S2658

>  <Synonyms> (181)
N/A

>  <Target> (181)
PI3K, mTOR

>  <Form> (181)
Free Base

>  <URL> (181)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (181)
1086062-66-9

>  <ALogP> (181)
3.705

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7

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1

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6

>  <Name> (181)
GSK2126458.cdx

$$$$
fty720.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (182)
182

>  <Formula> (182)
C19H34ClNO2

>  <MolWeight> (182)
343.93176

>  <Item Name> (182)
Fingolimod (FTY720) HCl

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S5002

>  <Synonyms> (182)
Gilenia

>  <Target> (182)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (182)
Hydrochloride

>  <URL> (182)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (182)
4.58

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0

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3

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12

>  <Name> (182)
fty720.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (183)
183

>  <Formula> (183)
C32H36ClNO8

>  <MolWeight> (183)
598.08314

>  <Item Name> (183)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (183)
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>  <Synonyms> (183)
Fareston, Acapodene

>  <Target> (183)
Estrogen/progestogen Receptor

>  <Form> (183)
Citrate

>  <URL> (183)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (183)
89778-27-8

>  <ALogP> (183)
1.945

>  <HBA_Count> (183)
4

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0

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>  <Name> (183)
Toremifene Citrate.cdx

$$$$
CAL-1011.cdx
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>  <Mol_ID> (184)
184

>  <Formula> (184)
C22H18FN7O

>  <MolWeight> (184)
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>  <Item Name> (184)
CAL-101 (GS-1101)

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CAL101

>  <Target> (184)
PI3K

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>  <URL> (184)
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870281-82-6

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>  <Name> (184)
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APC

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M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C18H19N3O3S

>  <MolWeight> (189)
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>  <Item Name> (189)
Rosiglitazone (Avandia)

>  <Catalog Number> (189)
S2556

>  <Synonyms> (189)
Avandia, BRL-49653

>  <Target> (189)
PPAR

>  <Form> (189)
Free Base

>  <URL> (189)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (189)
122320-73-4

>  <ALogP> (189)
3.268

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4

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1

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>  <Name> (189)
Rosiglitazone.cdx

$$$$
BKM-120.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C18H21F3N6O2

>  <MolWeight> (190)
410.3935496

>  <Item Name> (190)
BKM120 (NVP-BKM120)

>  <Catalog Number> (190)
S2247

>  <Synonyms> (190)
N/A

>  <Target> (190)
PI3K

>  <Form> (190)
Free Base

>  <URL> (190)
http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (190)
944396-07-0

>  <ALogP> (190)
2.342

>  <HBA_Count> (190)
5

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1

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4

>  <Name> (190)
BKM-120.cdx

$$$$
CX-4945.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (191)
191

>  <Formula> (191)
C19H12ClN3O2

>  <MolWeight> (191)
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>  <Item Name> (191)
cx-4945 (Silmitasertib)

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S2248

>  <Synonyms> (191)
N/A

>  <Target> (191)
PKC

>  <Form> (191)
Free Base

>  <URL> (191)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

>  <CAS Number> (191)
1009820-21-6

>  <ALogP> (191)
4.157

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3

>  <HBD_Count> (191)
1

>  <Num_RotatableBonds> (191)
3

>  <Name> (191)
CX-4945.cdx

$$$$
GW3965 hydrochloride.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (192)
192

>  <Formula> (192)
C33H32Cl2F3NO3

>  <MolWeight> (192)
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>  <Item Name> (192)
GW3965 HCl

>  <Catalog Number> (192)
S2630

>  <Synonyms> (192)
GW-3965

>  <Target> (192)
Liver X Receptor

>  <Form> (192)
hydrochloride

>  <URL> (192)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (192)
405911-17-3

>  <ALogP> (192)
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>  <Name> (192)
GW3965 hydrochloride.cdx

$$$$
LY2157299.cdx
csChFnd80/07131713352D

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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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TG101348.cdx

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N/A

>  <Target> (205)
Kinesin

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Free Base

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AZ3146.cdx

$$$$
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206

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C15H19N7O3S

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CH5132799

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S2699

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N/A

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PI3K, mTOR

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Free Base

>  <URL> (206)
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1007207-67-1

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0.095

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>  <Name> (206)
CH2132799.cdx

$$$$
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>  <Mol_ID> (207)
207

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>  <Synonyms> (207)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (207)
Estrogen/progestogen Receptor

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Free Base

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

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71-58-9

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Medroxyprogesterone acetate.cdx

$$$$
Flavopiridol hydrochloride.cdx
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N/A

>  <Target> (208)
CDK

>  <Form> (208)
Hydrochloride

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

>  <CAS Number> (208)
131740-09-5

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Flavopiridol hydrochloride.cdx

$$$$
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>  <Formula> (209)
C22H19BrF2N2O3

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PH-797804

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S2726

>  <Synonyms> (209)
N/A

>  <Target> (209)
p38 MAPK

>  <Form> (209)
Free Base

>  <URL> (209)
http://www.selleckchem.com/products/ph-797804.html

>  <CAS Number> (209)
586379-66-0

>  <ALogP> (209)
3.801

>  <HBA_Count> (209)
3

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1

>  <Num_RotatableBonds> (209)
5

>  <Name> (209)
PH797804.cdx

$$$$
PF299804.cdx
csChFnd80/07131713352D

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210

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C24H25ClFN5O2

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>  <Item Name> (210)
Dacomitinib (PF299804, PF-00299804)

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S2727

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N/A

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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

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5.055

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4

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2

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>  <Name> (210)
PF299804.cdx

$$$$
INK 128.cdx
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>  <Formula> (211)
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>  <Item Name> (211)
INK 128 (MLN0128)

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N/A

>  <Target> (211)
mTOR

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Free Base

>  <URL> (211)
http://www.selleckchem.com/products/ink128.html

>  <CAS Number> (211)
1224844-38-5

>  <ALogP> (211)
1.886

>  <HBA_Count> (211)
5

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2

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2

>  <Name> (211)
INK 128.cdx

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M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C26H29N5O2

>  <MolWeight> (212)
443.54076

>  <Item Name> (212)
Crenolanib (CP-868596)

>  <Catalog Number> (212)
S2730

>  <Synonyms> (212)
N/A

>  <Target> (212)
PDGFR

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

>  <CAS Number> (212)
670220-88-9

>  <ALogP> (212)
3.192

>  <HBA_Count> (212)
4

>  <HBD_Count> (212)
1

>  <Num_RotatableBonds> (212)
5

>  <Name> (212)
CP868569.cdx

$$$$
PAC1.cdx
csChFnd80/07131713352D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C23H28N4O2

>  <MolWeight> (213)
392.49402

>  <Item Name> (213)
PAC-1

>  <Catalog Number> (213)
S2738

>  <Synonyms> (213)
Procaspase activating compound 1

>  <Target> (213)
Caspase

>  <Form> (213)
Free Base

>  <URL> (213)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (213)
315183-21-2

>  <ALogP> (213)
3.331

>  <HBA_Count> (213)
2

>  <HBD_Count> (213)
2

>  <Num_RotatableBonds> (213)
8

>  <Name> (213)
PAC1.cdx

$$$$
Lonidamine.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C15H10Cl2N2O2

>  <MolWeight> (214)
321.1581

>  <Item Name> (214)
Lonidamine

>  <Catalog Number> (214)
S2610

>  <Synonyms> (214)
N/A

>  <Target> (214)
Others

>  <Form> (214)
Free Base

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

>  <CAS Number> (214)
50264-69-2

>  <ALogP> (214)
4.65

>  <HBA_Count> (214)
2

>  <HBD_Count> (214)
0

>  <Num_RotatableBonds> (214)
3

>  <Name> (214)
Lonidamine.cdx

$$$$
Pioglitazone.cdx
csChFnd80/07131713352D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C19H20N2O3S

>  <MolWeight> (215)
356.4387

>  <Item Name> (215)
Pioglitazone (Actos)

>  <Catalog Number> (215)
S2590

>  <Synonyms> (215)
N/A

>  <Target> (215)
PPAR

>  <Form> (215)
Free Base

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

>  <CAS Number> (215)
111025-46-8

>  <ALogP> (215)
3.907

>  <HBA_Count> (215)
4

>  <HBD_Count> (215)
1

>  <Num_RotatableBonds> (215)
7

>  <Name> (215)
Pioglitazone.cdx

$$$$
AZ628.cdx
csChFnd80/07131713352D

 34 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (216)
216

>  <Formula> (216)
C27H25N5O2

>  <MolWeight> (216)
451.5197

>  <Item Name> (216)
AZ628

>  <Catalog Number> (216)
S2746

>  <Synonyms> (216)
N/A

>  <Target> (216)
Raf

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/az628.html

>  <CAS Number> (216)
878739-06-1

>  <ALogP> (216)
4.57

>  <HBA_Count> (216)
3

>  <HBD_Count> (216)
2

>  <Num_RotatableBonds> (216)
5

>  <Name> (216)
AZ628.cdx

$$$$
YM201636.cdx
csChFnd80/07131713352D

 35 40  0  0  0  0  0  0  0  0999 V2000
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YM201636.cdx

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>  <Mol_ID> (218)
218

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PI3K

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PDK-1, IKK

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$$$$
Dalcetrapib£¨JTT-705£©.cdx
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220

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221

>  <Formula> (221)
C19H14N2O4

>  <MolWeight> (221)
334.32546

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RG108

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S2821

>  <Synonyms> (221)
N/A

>  <Target> (221)
Transferases

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/rg108.html

>  <CAS Number> (221)
48208-26-0

>  <ALogP> (221)
2.677

>  <HBA_Count> (221)
3

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1

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4

>  <Name> (221)
RG108.cdx

$$$$
Canagliflozin.cdx
csChFnd80/07131713352D

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222

>  <Formula> (222)
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444.5157032

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Canagliflozin

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S2760

>  <Synonyms> (222)
N/A

>  <Target> (222)
SGLT

>  <Form> (222)
Free Base

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

>  <CAS Number> (222)
842133-18-0

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3.446

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1

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4

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Canagliflozin.cdx

$$$$
Nocodazole.cdx
csChFnd80/07131713352D

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223

>  <Formula> (223)
C14H11N3O3S

>  <MolWeight> (223)
301.32044

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Nocodazole

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S2775

>  <Synonyms> (223)
N/A

>  <Target> (223)
Microtubule Associated

>  <Form> (223)
Free Base

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

>  <CAS Number> (223)
31430-18-9

>  <ALogP> (223)
3.008

>  <HBA_Count> (223)
4

>  <HBD_Count> (223)
2

>  <Num_RotatableBonds> (223)
4

>  <Name> (223)
Nocodazole.cdx

$$$$
CP-690550.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C16H20N6O

>  <MolWeight> (224)
312.3696

>  <Item Name> (224)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (224)
S2789

>  <Synonyms> (224)
Tasocitinib

>  <Target> (224)
JAK

>  <Form> (224)
Free Base

>  <URL> (224)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (224)
477600-75-2

>  <ALogP> (224)
1.512

>  <HBA_Count> (224)
3

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>  <Num_RotatableBonds> (224)
3

>  <Name> (224)
CP-690550.cdx

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/07131713352D

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PKC

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Free Base

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425637-18-9

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$$$$
Sirtinol.cdx
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C26H22N2O2

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>  <Item Name> (226)
Sirtinol

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N/A

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Sirtuin

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Free Base

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$$$$
Aminoglutethimide .cdx
csChFnd80/07131713352D

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C13H16N2O2

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Aminoglutethimide (Cytadren)

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S1672

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N/A

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Aromatase

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Free Base

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125-84-8

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$$$$
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csChFnd80/07131713352D

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228

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C24H15F3N4O

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Torin 2

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S2817

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N/A

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mTOR

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Free Base

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http://www.selleckchem.com/products/torin-2.html

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1223001-51-1

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Torin 2.cdx

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JAK

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Daunomycin HCL.cdx
csChFnd80/07131713352D

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C27H30ClNO10

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563.9808

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Daunorubicin HCl (Daunomycin HCl)

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S3035

>  <Synonyms> (230)
N/A

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Telomerase

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Hydrochloride

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http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

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23541-50-6

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1.01

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Daunomycin HCL.cdx

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Sodium valproate.cdx
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>  <Mol_ID> (231)
231

>  <Formula> (231)
C8H15NaO2

>  <MolWeight> (231)
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Valproic acid sodium salt (Sodium valproate)

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S1168

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N/A

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GABA Receptor, HDAC

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Sodium salt 

>  <URL> (231)
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1069-66-5

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Sodium valproate.cdx

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csChFnd80/07131713352D

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232

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IKK

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507475-17-4

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TPCA-1.cdx

$$$$
GW4064.cdx
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FXR

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238

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>  <Item Name> (238)
Pazopanib

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S3012

>  <Synonyms> (238)
N/A

>  <Target> (238)
VEGFR

>  <Form> (238)
Free Base

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

>  <CAS Number> (238)
444731-52-6

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5

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2

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5

>  <Name> (238)
Pazopanib.cdx

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/07131713352D

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239

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SMI-4a

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S8005

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N/A

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Pim

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Free Base

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http://www.selleckchem.com/products/smi-4a.html

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438190-29-5

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2.884

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2

>  <Name> (239)
pim inhibitor I(SMI-4a).cdx

$$$$
BIX01294 3HCl.cdx
csChFnd80/07131713352D

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240

>  <Formula> (240)
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BIX01294

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>  <Synonyms> (240)
N/A

>  <Target> (240)
Methyltransferase

>  <Form> (240)
Trihydrochloride

>  <URL> (240)
http://www.selleckchem.com/products/bix-01294.html

>  <CAS Number> (240)
1392399-03-9

>  <ALogP> (240)
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>  <Name> (240)
BIX01294 3HCl.cdx

$$$$
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csChFnd80/07131713352D

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BAY 11-7082 (BAY 11-7821)

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19542-67-7

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0

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BAY 11-7082.cdx

$$$$
OSI-906.cdx
csChFnd80/07131713352D

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NF-¦ÊB

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>  <Target> (248)
HDAC

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Sodium Salt

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sodium phenylbutyrate.cdx

$$$$
GSK3787.cdx
csChFnd80/07131713352D

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PPAR

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csChFnd80/07131713352D

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CDK

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NU6027.cdx

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Lomeguatrib

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PaTrin-2

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DNA Methyltransferase

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Free Base

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

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192441-08-0

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192441-08-0.cdx

$$$$
SKI II (SphK-I2).cdx
csChFnd80/07131713352D

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253

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C15H11ClN2OS

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SKI II

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S7176

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SphK-I2, Sphingosine Kinase Inhibitor 2

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S1P Receptor

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Free Base

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http://www.selleckchem.com/products/ski-ii.html

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312636-16-1

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4.746

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SKI II (SphK-I2).cdx

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/07131713352D

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254

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GSK-3¦Â Inhibitor VIII

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GSK-3

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Free Base

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http://www.selleckchem.com/products/ar-a014418.html

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487021-52-3

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2

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5

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LM-3228 AR-A014418.cdx

$$$$
Vincristine Sulfate.cdx
csChFnd80/07131713352D

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>  <Mol_ID> (255)
255

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>  <Item Name> (255)
Vincristine Sulfate

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Leurocristine

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Autophagy,Microtubule Associated

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Sulfate

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

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2068-78-2

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Vincristine Sulfate.cdx

$$$$
FR 180204.cdx
csChFnd80/07131713352D

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ERK

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Histone Acetyltransferase

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1243583-85-8

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MG149.cdx

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EGFR

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JAK

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M  END
>  <Mol_ID> (263)
263

>  <Formula> (263)
C24H20N4O4S

>  <MolWeight> (263)
460.505

>  <Item Name> (263)
SecinH3

>  <Catalog Number> (263)
S7685

>  <Synonyms> (263)
N/A

>  <Target> (263)
Others

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/secinh3.html

>  <CAS Number> (263)
853625-60-2

>  <ALogP> (263)
4.748

>  <HBA_Count> (263)
6

>  <HBD_Count> (263)
1

>  <Num_RotatableBonds> (263)
7

>  <Name> (263)
SecinH3.cdx

$$$$
PF-2341066.cdx
csChFnd80/07131713352D

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    3.0957    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C21H22Cl2FN5O

>  <MolWeight> (264)
450.3366832

>  <Item Name> (264)
Crizotinib (PF-02341066)

>  <Catalog Number> (264)
S1068

>  <Synonyms> (264)
N/A

>  <Target> (264)
c-Met, ALK

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/PF-2341066.html

>  <CAS Number> (264)
877399-52-5, 877399-53-6 (acetate)

>  <ALogP> (264)
3.693

>  <HBA_Count> (264)
3

>  <HBD_Count> (264)
2

>  <Num_RotatableBonds> (264)
5

>  <Name> (264)
PF-2341066.cdx

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (265)
265

>  <Formula> (265)
C24H30ClN7O2

>  <MolWeight> (265)
483.9937

>  <Item Name> (265)
PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (265)
S1116

>  <Synonyms> (265)
N/A

>  <Target> (265)
CDK

>  <Form> (265)
Hydrochloride

>  <URL> (265)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (265)
827022-32-2, 571190-30-2 (free base)

>  <ALogP> (265)
3.183

>  <HBA_Count> (265)
5

>  <HBD_Count> (265)
2

>  <Num_RotatableBonds> (265)
5

>  <Name> (265)
PD-0332991 hydrochloride.cdx

$$$$
Combretastatin A4.cdx
csChFnd80/07131713352D

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M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C18H20O5

>  <MolWeight> (266)
316.3484

>  <Item Name> (266)
Combretastatin A4

>  <Catalog Number> (266)
S7783

>  <Synonyms> (266)
N/A

>  <Target> (266)
Microtubule Associated

>  <Form> (266)
Free Base

>  <URL> (266)
http://www.selleckchem.com/products/combretastatin-a4.html

>  <CAS Number> (266)
117048-59-6

>  <ALogP> (266)
3.508

>  <HBA_Count> (266)
4

>  <HBD_Count> (266)
1

>  <Num_RotatableBonds> (266)
6

>  <Name> (266)
Combretastatin A4.cdx

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/07131713352D

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   13.3242    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1603    0.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
  6 17  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> (267)
267

>  <Formula> (267)
C32H34O10

>  <MolWeight> (267)
578.60636

>  <Item Name> (267)
gossypol-Acetic acid 

>  <Catalog Number> (267)
S2303

>  <Synonyms> (267)
Pogosin, AT101

>  <Target> (267)
Dehydrogenase

>  <Form> (267)
Acetate

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

>  <CAS Number> (267)
12542-36-8

>  <ALogP> (267)
6.388

>  <HBA_Count> (267)
3

>  <HBD_Count> (267)
6

>  <Num_RotatableBonds> (267)
5

>  <Name> (267)
Gossypol-a ceticacid.cdx

$$$$
