untitled.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C47H55ClF3N5O6S3

>  <MolWeight> (1)
974.6127096

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

>  <Catalog Number> (1)
S1001

>  <Synonyms> (1)
N/A

>  <Target> (1)
Bcl-2

>  <Form> (1)
Free Base

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

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

$$$$
Molecule
csChFnd80/05221717522D

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>  <Mol_ID> (2)
2

>  <Formula> (2)
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>  <MolWeight> (2)
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>  <Item Name> (2)
ABT-737

>  <Catalog Number> (2)
S1002

>  <Synonyms> (2)
N/A

>  <Target> (2)
Bcl-2

>  <Form> (2)
Free Base

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

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

>  <ALogP> (2)
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>  <HBA_Count> (2)
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>  <HBD_Count> (2)
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>  <Num_RotatableBonds> (2)
16

$$$$
untitled.cdx
csChFnd80/05221717522D

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M  END
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3

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C21H18FN5O

>  <MolWeight> (3)
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Linifanib (ABT-869)

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S1003

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AL-39324

>  <Target> (3)
PDGFR, VEGFR

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Free Base

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796967-16-3

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4

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C13H16N4O

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S1004

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N/A

>  <Target> (4)
PARP

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Free Base

>  <URL> (4)
http://www.selleckchem.com/products/ABT-888.html

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912444-00-9

>  <ALogP> (4)
0.986

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2

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3

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2

>  <Name> (4)
ABT-888(Veliparib).cdx

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

>  <Formula> (5)
C22H18N4OS

>  <MolWeight> (5)
386.46952

>  <Item Name> (5)
Axitinib

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S1005

>  <Synonyms> (5)
AG 013736

>  <Target> (5)
VEGFR, PDGFR, c-Kit

>  <Form> (5)
Free Base

>  <URL> (5)
http://www.selleckchem.com/products/Axitinib.html

>  <CAS Number> (5)
319460-85-0

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3

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2

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untitled.cdx

$$$$
untitled.cdx
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6

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Saracatinib (AZD0530)

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S1006

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N/A

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Src, Bcr-Abl

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Free Base

>  <URL> (6)
http://www.selleckchem.com/products/AZD0530.html

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379231-04-6

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3.814

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7

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1

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untitled.cdx

$$$$
azd6244.cdx
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MEK

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606143-52-6

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$$$$
untitled.cdx
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N/A

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VEGFR, PDGFR, FGFR

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656247-17-5

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untitled.cdx

$$$$
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Src

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380843-75-4

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$$$$
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10

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MEK

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Src, Bcr-Abl, c-Kit

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

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302962-49-8

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Dasatinib.cdx

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untitled.cdx
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14

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EGFR

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csChFnd80/05221717522D

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$$$$
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$$$$
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>  <Mol_ID> (18)
19

>  <Formula> (18)
C22H29N5O9P2

>  <MolWeight> (18)
569.441282

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Motesanib Diphosphate (AMG-706)

>  <Catalog Number> (18)
S1032

>  <Synonyms> (18)
AMG-706

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

>  <Form> (18)
Diphosphate

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

>  <CAS Number> (18)
857876-30-3

>  <ALogP> (18)
1.783

>  <HBA_Count> (18)
3

>  <HBD_Count> (18)
3

>  <Num_RotatableBonds> (18)
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Motesanib Diphosphate(AMG-706).cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (19)
20

>  <Formula> (19)
C28H22F3N7O

>  <MolWeight> (19)
529.5157896

>  <Item Name> (19)
Nilotinib (AMN-107)

>  <Catalog Number> (19)
S1033

>  <Synonyms> (19)
Tasigna

>  <Target> (19)
Bcr-Abl

>  <Form> (19)
Free Base

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

>  <CAS Number> (19)
641571-10-0

>  <ALogP> (19)
5.084

>  <HBA_Count> (19)
5

>  <HBD_Count> (19)
2

>  <Num_RotatableBonds> (19)
7

>  <Name> (19)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (20)
22

>  <Formula> (20)
C16H14F3IN2O4

>  <MolWeight> (20)
482.1930396

>  <Item Name> (20)
PD0325901

>  <Catalog Number> (20)
S1036

>  <Synonyms> (20)
N/A

>  <Target> (20)
MEK

>  <Form> (20)
Free Base

>  <URL> (20)
http://www.selleckchem.com/products/PD-0325901.html

>  <CAS Number> (20)
391210-10-9

>  <ALogP> (20)
2.578

>  <HBA_Count> (20)
2

>  <HBD_Count> (20)
4

>  <Num_RotatableBonds> (20)
7

>  <Name> (20)
untitled.cdx

$$$$
Dimesna.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (21)
23

>  <Formula> (21)
C4H8Na2O6S4

>  <MolWeight> (21)
326.34226

>  <Item Name> (21)
Dimesna

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S1201

>  <Synonyms> (21)
BNP7787, Tavocept, BioNumerik

>  <Target> (21)
Others

>  <Form> (21)
Disodium salt

>  <URL> (21)
http://www.selleckchem.com/products/Dimesna.html

>  <CAS Number> (21)
16208-51-8

>  <ALogP> (21)
-4.295

>  <HBA_Count> (21)
0

>  <HBD_Count> (21)
0

>  <Num_RotatableBonds> (21)
7

>  <Name> (21)
Dimesna.cdx

$$$$
1.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (22)
24

>  <Formula> (22)
C19H16N4O3

>  <MolWeight> (22)
348.35534

>  <Item Name> (22)
PI-103

>  <Catalog Number> (22)
S1038

>  <Synonyms> (22)
N/A

>  <Target> (22)
DNA-PK, PI3K, mTOR

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/PI-103.html

>  <CAS Number> (22)
371935-74-9

>  <ALogP> (22)
2.798

>  <HBA_Count> (22)
5

>  <HBD_Count> (22)
1

>  <Num_RotatableBonds> (22)
2

>  <Name> (22)
1.cdx

$$$$
RAPAMYCIN.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (23)
26

>  <Formula> (23)
C51H79NO13

>  <MolWeight> (23)
914.17186

>  <Item Name> (23)
Rapamycin (Sirolimus)

>  <Catalog Number> (23)
S1039

>  <Synonyms> (23)
N/A

>  <Target> (23)
mTOR

>  <Form> (23)
Free Base

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

>  <CAS Number> (23)
53123-88-9

>  <ALogP> (23)
6.295

>  <HBA_Count> (23)
10

>  <HBD_Count> (23)
2

>  <Num_RotatableBonds> (23)
6

>  <Name> (23)
RAPAMYCIN.cdx

$$$$

csChFnd80/05221717522D

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>  <Mol_ID> (24)
27

>  <Formula> (24)
C28H24ClF3N4O6S

>  <MolWeight> (24)
637.0265696

>  <Item Name> (24)
Sorafenib Tosylate

>  <Catalog Number> (24)
S1040

>  <Synonyms> (24)
Bay 43-9006

>  <Target> (24)
VEGFR, PDGFR, Raf

>  <Form> (24)
Tosylate

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

>  <CAS Number> (24)
475207-59-1

>  <ALogP> (24)
5.824

>  <HBA_Count> (24)
4

>  <HBD_Count> (24)
3

>  <Num_RotatableBonds> (24)
7

$$$$

csChFnd80/05221717522D

 38 39  0  0  0  0  0  0  0  0999 V2000
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    4.0124   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291  -10.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4458   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -7.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819  -10.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076   -9.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0076   -9.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8446   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1553   -5.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4893   -4.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0639   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8853   -4.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9974  -11.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2140  -11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7849  -11.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9974  -13.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6389  -11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8513  -11.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6389   -9.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4265  -13.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  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> (25)
28

>  <Formula> (25)
C26H33FN4O7

>  <MolWeight> (25)
532.5612232

>  <Item Name> (25)
Sunitinib Malate (Sutent)

>  <Catalog Number> (25)
S1042

>  <Synonyms> (25)
SU-11248

>  <Target> (25)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (25)
Malate

>  <URL> (25)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

>  <CAS Number> (25)
341031-54-7

>  <ALogP> (25)
-1.049

>  <HBA_Count> (25)
4

>  <HBD_Count> (25)
4

>  <Num_RotatableBonds> (25)
10

$$$$
Trichostatin A.cdx
csChFnd80/05221717522D

 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> (26)
29

>  <Formula> (26)
C17H22N2O3

>  <MolWeight> (26)
302.36818

>  <Item Name> (26)
Trichostatin A (TSA)

>  <Catalog Number> (26)
S1045

>  <Synonyms> (26)
TSA

>  <Target> (26)
HDAC

>  <Form> (26)
Free Base

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

>  <CAS Number> (26)
58880-19-6

>  <ALogP> (26)
2.772

>  <HBA_Count> (26)
2

>  <HBD_Count> (26)
1

>  <Num_RotatableBonds> (26)
6

>  <Name> (26)
Trichostatin A.cdx

$$$$
vorinostat.cdx
csChFnd80/05221717522D

 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
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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> (27)
31

>  <Formula> (27)
C14H20N2O3

>  <MolWeight> (27)
264.3202

>  <Item Name> (27)
Vorinostat (SAHA, MK0683)

>  <Catalog Number> (27)
S1047

>  <Synonyms> (27)
Zolinza, MK-0683

>  <Target> (27)
HDAC

>  <Form> (27)
Free Base

>  <URL> (27)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

>  <CAS Number> (27)
149647-78-9

>  <ALogP> (27)
2.005

>  <HBA_Count> (27)
2

>  <HBD_Count> (27)
2

>  <Num_RotatableBonds> (27)
8

>  <Name> (27)
vorinostat.cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

 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
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    8.3626    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   11.9999    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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> (28)
32

>  <Formula> (28)
C23H28N8OS

>  <MolWeight> (28)
464.58642

>  <Item Name> (28)
VX-680 (MK-0457, Tozasertib)

>  <Catalog Number> (28)
S1048

>  <Synonyms> (28)
N/A

>  <Target> (28)
Aurora Kinase

>  <Form> (28)
Free Base

>  <URL> (28)
http://www.selleckchem.com/products/VX-680(MK-0457).html

>  <CAS Number> (28)
639089-54-6

>  <ALogP> (28)
4.445

>  <HBA_Count> (28)
4

>  <HBD_Count> (28)
3

>  <Num_RotatableBonds> (28)
7

>  <Name> (28)
untitled.cdx

$$$$
Y-27632 2HCL.cdx
csChFnd80/05221717522D

 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
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>  <Mol_ID> (29)
33

>  <Formula> (29)
C14H23Cl2N3O

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320.25792

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Y-27632 2HCl

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S1049

>  <Synonyms> (29)
N/A

>  <Target> (29)
ROCK

>  <Form> (29)
Dihydrochloride

>  <URL> (29)
http://www.selleckchem.com/products/Y-27632.html

>  <CAS Number> (29)
129830-38-2

>  <ALogP> (29)
1.871

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2

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2

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Y-27632 2HCL.cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (30)
34

>  <Formula> (30)
C19H20N4O2S2

>  <MolWeight> (30)
400.5177

>  <Item Name> (30)
Elesclomol (STA-4783)

>  <Catalog Number> (30)
S1052

>  <Synonyms> (30)
STA-4783

>  <Target> (30)
HSP

>  <Form> (30)
Free Base

>  <URL> (30)
http://www.selleckchem.com/products/Elesclomol.html

>  <CAS Number> (30)
488832-69-5

>  <ALogP> (30)
2.885

>  <HBA_Count> (30)
2

>  <HBD_Count> (30)
2

>  <Num_RotatableBonds> (30)
8

>  <Name> (30)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (31)
35

>  <Formula> (31)
C21H20N4O3

>  <MolWeight> (31)
376.4085

>  <Item Name> (31)
Entinostat (MS-275, SNDX-275)

>  <Catalog Number> (31)
S1053

>  <Synonyms> (31)
SNDX-275

>  <Target> (31)
HDAC

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/MS-275.html

>  <CAS Number> (31)
209783-80-2

>  <ALogP> (31)
2.071

>  <HBA_Count> (31)
4

>  <HBD_Count> (31)
3

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7

>  <Name> (31)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (32)
36

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C32H29N5O2

>  <MolWeight> (32)
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>  <Item Name> (32)
Enzastaurin (LY317615)

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S1055

>  <Synonyms> (32)
N/A

>  <Target> (32)
PKC

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Free Base

>  <URL> (32)
http://www.selleckchem.com/products/Enzastaurin.html

>  <CAS Number> (32)
170364-57-5

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3

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1

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untitled.cdx

$$$$
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csChFnd80/05221717522D

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M  END
>  <Mol_ID> (33)
37

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Obatoclax mesylate (GX15-070)

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S1057

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N/A

>  <Target> (33)
Bcl-2

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Mesylate

>  <URL> (33)
http://www.selleckchem.com/products/Obatoclax-Mesylate.html

>  <CAS Number> (33)
803712-79-0

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3.757

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2

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2

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3

>  <Name> (33)
1.cdx

$$$$
AZD2281.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (34)
38

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C24H23FN4O3

>  <MolWeight> (34)
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Olaparib (AZD2281, Ku-0059436)

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S1060

>  <Synonyms> (34)
KU-0059436

>  <Target> (34)
PARP

>  <Form> (34)
Free Base

>  <URL> (34)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

>  <CAS Number> (34)
763113-22-0

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2.127

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4

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1

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4

>  <Name> (34)
AZD2281.cdx

$$$$
nutlin-3.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (35)
39

>  <Formula> (35)
C30H30Cl2N4O4

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Nutlin-3

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>  <Target> (35)
Mdm2

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Free Base

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http://www.selleckchem.com/products/Nutlin-3.html

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nutlin-3.cdx

$$$$
untitled.cdx
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SB203580.cdx

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S1080

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PKI-SU11274

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c-Met

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Free Base

>  <URL> (44)
http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (44)
658084-23-2

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3.477

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>  <Mol_ID> (45)
50

>  <Formula> (45)
C19H14Cl2N2O3S

>  <MolWeight> (45)
421.29706

>  <Item Name> (45)
Vismodegib (GDC-0449)

>  <Catalog Number> (45)
S1082

>  <Synonyms> (45)
N/A

>  <Target> (45)
Hedgehog, P-gp

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (45)
879085-55-9

>  <ALogP> (45)
4.265

>  <HBA_Count> (45)
4

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1

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>  <Name> (45)
untitled.cdx

$$$$
Brivanib.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (46)
51

>  <Formula> (46)
C19H19FN4O3

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370.3775632

>  <Item Name> (46)
Brivanib (BMS-540215)

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S1084

>  <Synonyms> (46)
N/A

>  <Target> (46)
VEGFR, FGFR

>  <Form> (46)
Free Base

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

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

>  <ALogP> (46)
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4

>  <HBD_Count> (46)
2

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5

>  <Name> (46)
Brivanib.cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (47)
52

>  <Formula> (47)
C15H14N2O4S

>  <MolWeight> (47)
318.34766

>  <Item Name> (47)
Belinostat (PXD101)

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S1085

>  <Synonyms> (47)
N/A

>  <Target> (47)
HDAC

>  <Form> (47)
Free Base

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

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414864-00-9

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53

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C7H5IN2O3

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Iniparib (BSI-201)

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SAR240550

>  <Target> (48)
PARP

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BSI-201.cdx

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (49)
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S1090

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CRA-02478

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HDAC

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Free Base

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

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783355-60-2

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2.353

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untitled.cdx

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csChFnd80/05221717522D

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M  END
>  <Mol_ID> (50)
55

>  <Formula> (50)
C21H17NO3S2

>  <MolWeight> (50)
395.49458

>  <Item Name> (50)
KU-55933 (ATM Kinase Inhibitor)

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S1092

>  <Synonyms> (50)
N/A

>  <Target> (50)
ATM

>  <Form> (50)
Free Base

>  <URL> (50)
http://www.selleckchem.com/products/KU-55933.html

>  <CAS Number> (50)
587871-26-9

>  <ALogP> (50)
4.393

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3

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0

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untitled.cdx

$$$$
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csChFnd80/05221717522D

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>  <Mol_ID> (51)
56

>  <Formula> (51)
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>  <Item Name> (51)
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>  <Synonyms> (51)
N/A

>  <Target> (51)
IGF-1R

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/GSK1904529A.html

>  <CAS Number> (51)
1089283-49-7

>  <ALogP> (51)
6.571

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8

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2

>  <Num_RotatableBonds> (51)
12

>  <Name> (51)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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57

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C19H16N8O

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S1094

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N/A

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c-Met

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Free Base

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http://www.selleckchem.com/products/PF-04217903.html

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956905-27-4

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1.561

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6

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1

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untitled.cdx

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>  <Mol_ID> (53)
59

>  <Formula> (53)
C19H21FN3O5P

>  <MolWeight> (53)
421.3593042

>  <Item Name> (53)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Catalog Number> (53)
S1098

>  <Synonyms> (53)
AG-014447

>  <Target> (53)
PARP

>  <Form> (53)
Phosphate

>  <URL> (53)
http://www.selleckchem.com/products/AG-014699.html

>  <CAS Number> (53)
459868-92-9

>  <ALogP> (53)
2.49

>  <HBA_Count> (53)
1

>  <HBD_Count> (53)
3

>  <Num_RotatableBonds> (53)
3

$$$$
untitled.cdx
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>  <Mol_ID> (54)
61

>  <Formula> (54)
C20H17Cl3N4

>  <MolWeight> (54)
419.73478

>  <Item Name> (54)
Vatalanib (PTK787) 2HCl

>  <Catalog Number> (54)
S1101

>  <Synonyms> (54)
ZK222584

>  <Target> (54)
VEGFR, c-Kit, Flt

>  <Form> (54)
Dihydrochloride

>  <URL> (54)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

>  <CAS Number> (54)
212141-51-0

>  <ALogP> (54)
5.469

>  <HBA_Count> (54)
3

>  <HBD_Count> (54)
1

>  <Num_RotatableBonds> (54)
4

>  <Name> (54)
untitled.cdx

$$$$

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>  <Mol_ID> (55)
63

>  <Formula> (55)
C17H16F3N3O5S

>  <MolWeight> (55)
431.3862496

>  <Item Name> (55)
BTZ043 racemate

>  <Catalog Number> (55)
S1097

>  <Synonyms> (55)
BTZ038, BTZ044

>  <Target> (55)
Others

>  <Form> (55)
Free Base

>  <URL> (55)
http://www.selleckchem.com/products/BTZ043.html

>  <CAS Number> (55)
957217-65-1

>  <ALogP> (55)
3.515

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4

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0

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3

$$$$
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PI3K

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154447-36-6

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

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untitled.cdx

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Everolimus.cdx
csChFnd80/05221717522D

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mTOR

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Everolimus.cdx

$$$$
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TW 37.cdx

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AT9283.cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (67)
85

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C19H18F3N3O6

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Andarine (GTX-007)

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S1140

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GTX-007

>  <Target> (67)
Androgen Receptor

>  <Form> (67)
Free Base

>  <URL> (67)
http://www.selleckchem.com/products/Andarine.html

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401900-40-1

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2.314

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8

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untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (68)
86

>  <Formula> (68)
C31H43N3O8

>  <MolWeight> (68)
585.68842

>  <Item Name> (68)
17-AAG (Tanespimycin)

>  <Catalog Number> (68)
S1141

>  <Synonyms> (68)
N/A

>  <Target> (68)
HSP

>  <Form> (68)
Free Base

>  <URL> (68)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (68)
75747-14-7

>  <ALogP> (68)
2.524

>  <HBA_Count> (68)
7

>  <HBD_Count> (68)
4

>  <Num_RotatableBonds> (68)
7

>  <Name> (68)
untitled.cdx

$$$$
17-DMAG.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (69)
88

>  <Formula> (69)
C32H49ClN4O8

>  <MolWeight> (69)
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>  <Item Name> (69)
17-DMAG HCl (Alvespimycin)

>  <Catalog Number> (69)
S1142

>  <Synonyms> (69)
NSC 707545

>  <Target> (69)
HSP

>  <Form> (69)
Hydrochloride

>  <URL> (69)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

>  <CAS Number> (69)
467214-21-7

>  <ALogP> (69)
2.428

>  <HBA_Count> (69)
7

>  <HBD_Count> (69)
4

>  <Num_RotatableBonds> (69)
8

>  <Name> (69)
17-DMAG.cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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Aurora Kinase

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Captabin

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DNA/RNA Synthesis

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154361-50-9

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csChFnd80/05221717522D

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Microtubule Associated

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Aurora Kinase, VEGFR

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cyc116.cdx

$$$$
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p53

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untitled.cdx

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HSP

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VDA

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Flt, Aurora Kinase, VEGFR

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Tartaric Acid

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934353-76-1

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csChFnd80/05221717522D

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GTx-024, MK-2866

>  <Target> (86)
Androgen Receptor

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Free Base

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

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841205-47-8

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Ostarine(MK-2866).cdx

$$$$
BIBR1532.cdx
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117

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C21H17NO3

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S1186

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N/A

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Telomerase

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Free Base

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321674-73-1

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4.067

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2

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>  <Name> (87)
BIBR1532.cdx

$$$$
Anastrozole.cdx
csChFnd80/05221717522D

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118

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C17H19N5

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S1188

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Arimidex

>  <Target> (88)
Aromatase

>  <Form> (88)
Free Base

>  <URL> (88)
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>  <CAS Number> (88)
120511-73-1

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2.965

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Anastrozole.cdx

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Aprepitant.cdx
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>  <Synonyms> (89)
MK-0869, MK-869, L-754030, Emend

>  <Target> (89)
Substance P

>  <Form> (89)
Free Base

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

>  <CAS Number> (89)
170729-80-3

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Aprepitant.cdx

$$$$
bicalutamide.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (90)
120

>  <Formula> (90)
C18H14F4N2O4S

>  <MolWeight> (90)
430.3733728

>  <Item Name> (90)
Bicalutamide (Casodex)

>  <Catalog Number> (90)
S1190

>  <Synonyms> (90)
N/A

>  <Target> (90)
Androgen Receptor, P450

>  <Form> (90)
Free Base

>  <URL> (90)
http://www.selleckchem.com/products/Bicalutamide(Casodex).html

>  <CAS Number> (90)
90357-06-5

>  <ALogP> (90)
2.926

>  <HBA_Count> (90)
3

>  <HBD_Count> (90)
1

>  <Num_RotatableBonds> (90)
6

>  <Name> (90)
bicalutamide.cdx

$$$$
Fulvestrant.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (91)
121

>  <Formula> (91)
C32H47F5O3S

>  <MolWeight> (91)
606.770796

>  <Item Name> (91)
Fulvestrant (Faslodex)

>  <Catalog Number> (91)
S1191

>  <Synonyms> (91)
N/A

>  <Target> (91)
Estrogen/progestogen Receptor

>  <Form> (91)
Free Base

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

>  <CAS Number> (91)
129453-61-8

>  <ALogP> (91)
8.437

>  <HBA_Count> (91)
1

>  <HBD_Count> (91)
2

>  <Num_RotatableBonds> (91)
15

>  <Name> (91)
Fulvestrant.cdx

$$$$
Raltitrexed.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (92)
122

>  <Formula> (92)
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>  <MolWeight> (92)
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>  <Item Name> (92)
Raltitrexed (Tomudex)

>  <Catalog Number> (92)
S1192

>  <Synonyms> (92)
N/A

>  <Target> (92)
DNA/RNA Synthesis

>  <Form> (92)
Free Base

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

>  <CAS Number> (92)
112887-68-0

>  <ALogP> (92)
1.528

>  <HBA_Count> (92)
5

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>  <Name> (92)
Raltitrexed.cdx

$$$$
S119401 CUDC-101.cdx
csChFnd80/05221717522D

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HDAC, EGFR, HER2

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Exemestane.cdx
csChFnd80/05221717522D

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C20H24O2

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S1196

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Aromasin

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Aromatase

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Free Base

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Exemestane.cdx

$$$$
Irinotecan.cdx
csChFnd80/05221717522D

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>  <Target> (95)
Topoisomerase

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>  <URL> (95)
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Irinotecan.cdx

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Cladribine.cdx
csChFnd80/05221717522D

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DNA/RNA Synthesis

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4291-63-8

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$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
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M  END
>  <Mol_ID> (97)
127

>  <Formula> (97)
C8H12N4O4

>  <MolWeight> (97)
228.20528

>  <Item Name> (97)
Decitabine

>  <Catalog Number> (97)
S1200

>  <Synonyms> (97)
Dacogen

>  <Target> (97)
DNA/RNA Synthesis

>  <Form> (97)
Free Base

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

>  <CAS Number> (97)
2353-33-5

>  <ALogP> (97)
-1.093

>  <HBA_Count> (97)
4

>  <HBD_Count> (97)
3

>  <Num_RotatableBonds> (97)
2

>  <Name> (97)
decitabine (2¡ä-deoxy-5-azacytidine).cdx

$$$$
AV-951.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (98)
130

>  <Formula> (98)
C22H19ClN4O5

>  <MolWeight> (98)
454.86306

>  <Item Name> (98)
Tivozanib (AV-951)

>  <Catalog Number> (98)
S1207

>  <Synonyms> (98)
N/A

>  <Target> (98)
VEGFR, c-Kit, PDGFR

>  <Form> (98)
Free Base

>  <URL> (98)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (98)
475108-18-0

>  <ALogP> (98)
4.039

>  <HBA_Count> (98)
7

>  <HBD_Count> (98)
2

>  <Num_RotatableBonds> (98)
6

>  <Name> (98)
AV-951.cdx

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/05221717522D

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>  <Mol_ID> (99)
131

>  <Formula> (99)
C27H30ClNO11

>  <MolWeight> (99)
579.9802

>  <Item Name> (99)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (99)
S1208

>  <Synonyms> (99)
N/A

>  <Target> (99)
Topoisomerase

>  <Form> (99)
Hydrochloride

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

>  <CAS Number> (99)
25316-40-9

>  <ALogP> (99)
0.338

>  <HBA_Count> (99)
6

>  <HBD_Count> (99)
5

>  <Num_RotatableBonds> (99)
5

>  <Name> (99)
Adriamycin (Doxorubicin Hydrochloride).cdx

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/05221717522D

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>  <Mol_ID> (100)
132

>  <Formula> (100)
C4H3FN2O2

>  <MolWeight> (100)
130.0772232

>  <Item Name> (100)
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>  <Catalog Number> (100)
S1209

>  <Synonyms> (100)
5-FU, Carac, Efudex, Fluoroplex

>  <Target> (100)
DNA/RNA Synthesis

>  <Form> (100)
Free Base

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

>  <CAS Number> (100)
51-21-8

>  <ALogP> (100)
-1.102

>  <HBA_Count> (100)
2

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2

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0

>  <Name> (100)
Adrucil (Fluorouracil).cdx

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/05221717522D

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>  <Mol_ID> (101)
133

>  <Formula> (101)
C20H22N8O5

>  <MolWeight> (101)
454.43928

>  <Item Name> (101)
Abitrexate (Methotrexate)

>  <Catalog Number> (101)
S1210

>  <Synonyms> (101)
Methotrexate, Rheumatrex, Trexall

>  <Target> (101)
DHFR

>  <Form> (101)
Free Base

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

>  <CAS Number> (101)
59-05-2

>  <ALogP> (101)
0.114

>  <HBA_Count> (101)
7

>  <HBD_Count> (101)
3

>  <Num_RotatableBonds> (101)
9

>  <Name> (101)
Abitrexate (Methotrexate).cdx

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/05221717522D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (102)
134

>  <Formula> (102)
C16H22Cl3N3O2

>  <MolWeight> (102)
394.72378

>  <Item Name> (102)
Bendamustine HCL

>  <Catalog Number> (102)
S1212

>  <Synonyms> (102)
Ribomustin, Treanda, SDX-105

>  <Target> (102)
DNA/RNA Synthesis

>  <Form> (102)
Hydrochloride

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

>  <CAS Number> (102)
3543-75-7

>  <ALogP> (102)
3.988

>  <HBA_Count> (102)
2

>  <HBD_Count> (102)
0

>  <Num_RotatableBonds> (102)
9

>  <Name> (102)
Bendamustine Hydrochloride.cdx

$$$$
Arranon (Nelarabine).cdx
csChFnd80/05221717522D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (103)
135

>  <Formula> (103)
C11H15N5O5

>  <MolWeight> (103)
297.2673

>  <Item Name> (103)
Nelarabine (Arranon)

>  <Catalog Number> (103)
S1213

>  <Synonyms> (103)
Arranon

>  <Target> (103)
DNA/RNA Synthesis

>  <Form> (103)
Free Base

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

>  <CAS Number> (103)
121032-29-9

>  <ALogP> (103)
-1.376

>  <HBA_Count> (103)
5

>  <HBD_Count> (103)
4

>  <Num_RotatableBonds> (103)
3

>  <Name> (103)
Arranon (Nelarabine).cdx

$$$$
Bleomycin sulfate.cdx
csChFnd80/05221717522D

102106  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (104)
136

>  <Formula> (104)
C55H85N17O25S4

>  <MolWeight> (104)
1512.6223

>  <Item Name> (104)
Bleomycin sulfate

>  <Catalog Number> (104)
S1214

>  <Synonyms> (104)
Blenoxane

>  <Target> (104)
DNA/RNA Synthesis

>  <Form> (104)
Sulfate

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

>  <CAS Number> (104)
9041-93-4

>  <ALogP> (104)
-10.534

>  <HBA_Count> (104)
18

>  <HBD_Count> (104)
20

>  <Num_RotatableBonds> (104)
36

>  <Name> (104)
Bleomycin sulfate.cdx

$$$$
Clofarabine.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (105)
137

>  <Formula> (105)
C10H11ClFN5O3

>  <MolWeight> (105)
303.6774432

>  <Item Name> (105)
Clofarabine

>  <Catalog Number> (105)
S1218

>  <Synonyms> (105)
Clolar, Evoltra

>  <Target> (105)
DNA/RNA Synthesis

>  <Form> (105)
Free Base

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

>  <CAS Number> (105)
123318-82-1

>  <ALogP> (105)
-0.085

>  <HBA_Count> (105)
4

>  <HBD_Count> (105)
3

>  <Num_RotatableBonds> (105)
2

>  <Name> (105)
Clofarabine.cdx

$$$$
OSI-930.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (106)
138

>  <Formula> (106)
C22H16F3N3O2S

>  <MolWeight> (106)
443.4415496

>  <Item Name> (106)
OSI-930

>  <Catalog Number> (106)
S1220

>  <Synonyms> (106)
N/A

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

>  <Form> (106)
Free Base

>  <URL> (106)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (106)
728033-96-3

>  <ALogP> (106)
6.266

>  <HBA_Count> (106)
3

>  <HBD_Count> (106)
2

>  <Num_RotatableBonds> (106)
7

>  <Name> (106)
OSI-930.cdx

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/05221717522D

 15 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (107)
141

>  <Formula> (107)
C8H14N2O4Pt

>  <MolWeight> (107)
397.28576

>  <Item Name> (107)
Oxaliplatin (Eloxatin)

>  <Catalog Number> (107)
S1224

>  <Synonyms> (107)
Eloxatin

>  <Target> (107)
DNA/RNA Synthesis

>  <Form> (107)
Free Base

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

>  <CAS Number> (107)
61825-94-3

>  <ALogP> (107)
-3.423

>  <HBA_Count> (107)
0

>  <HBD_Count> (107)
2

>  <Num_RotatableBonds> (107)
1

>  <Name> (107)
Eloxatin (Oxaliplatin).cdx

$$$$
Etoposide.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (108)
142

>  <Formula> (108)
C29H32O13

>  <MolWeight> (108)
588.55658

>  <Item Name> (108)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (108)
S1225

>  <Synonyms> (108)
Vepesid

>  <Target> (108)
Topoisomerase

>  <Form> (108)
Free Base

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

>  <CAS Number> (108)
33419-42-0

>  <ALogP> (108)
0.935

>  <HBA_Count> (108)
10

>  <HBD_Count> (108)
3

>  <Num_RotatableBonds> (108)
5

>  <Name> (108)
Etoposide.cdx

$$$$
KU-0063794.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (109)
143

>  <Formula> (109)
C25H31N5O4

>  <MolWeight> (109)
465.54474

>  <Item Name> (109)
Ku-0063794

>  <Catalog Number> (109)
S1226

>  <Synonyms> (109)
N/A

>  <Target> (109)
mTOR

>  <Form> (109)
Free Base

>  <URL> (109)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (109)
938440-64-3

>  <ALogP> (109)
3.274

>  <HBA_Count> (109)
6

>  <HBD_Count> (109)
1

>  <Num_RotatableBonds> (109)
5

>  <Name> (109)
KU-0063794.cdx

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/05221717522D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (110)
144

>  <Formula> (110)
C28H28ClNO4S

>  <MolWeight> (110)
510.04422

>  <Item Name> (110)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (110)
S1227

>  <Synonyms> (110)
Raloxifene Hydrochloride, keoxifene

>  <Target> (110)
Estrogen/progestogen Receptor

>  <Form> (110)
Hydrochloride

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

>  <CAS Number> (110)
82640-04-8

>  <ALogP> (110)
6.843

>  <HBA_Count> (110)
2

>  <HBD_Count> (110)
2

>  <Num_RotatableBonds> (110)
7

>  <Name> (110)
Evista (Raloxifene Hydrochloride).cdx

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/05221717522D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (111)
145

>  <Formula> (111)
C10H13FN5O7P

>  <MolWeight> (111)
365.2116842

>  <Item Name> (111)
Fludarabine Phosphate (Fludara)

>  <Catalog Number> (111)
S1229

>  <Synonyms> (111)
N/A

>  <Target> (111)
DNA/RNA Synthesis

>  <Form> (111)
Phosphate

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

>  <CAS Number> (111)
75607-67-9

>  <ALogP> (111)
-1.384

>  <HBA_Count> (111)
5

>  <HBD_Count> (111)
3

>  <Num_RotatableBonds> (111)
4

>  <Name> (111)
Fludara (Fludarabine Phosphate).cdx

$$$$
Topotecan.cdx
csChFnd80/05221717522D

 32 35  0  0  0  0  0  0  0  0999 V2000
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C23H24ClN3O5

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Topotecan HCl

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S1231

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Hycamtin, NSC 609699

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Topoisomerase

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Hydrochloride

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119413-54-6

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Topotecan.cdx

$$$$
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csChFnd80/05221717522D

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147

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S1233

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2-ME2

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HIF

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Free Base

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362-07-2

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3.821

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2-Methoxyestradiol.cdx

$$$$
Letrozole.cdx
csChFnd80/05221717522D

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148

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C17H11N5

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S1235

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Femara, Piroxicam

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Aromatase

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Free Base

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112809-51-5

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Letrozole.cdx

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csChFnd80/05221717522D

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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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csChFnd80/05221717522D

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151

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C23H21N5O3S

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>  <Item Name> (116)
Amuvatinib (MP-470)

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N/A

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c-Met, c-Kit, PDGFR, Flt, c-RET

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MP-470.cdx

$$$$
JNJ-7706621.cdx
csChFnd80/05221717522D

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153

>  <Formula> (117)
C15H12F2N6O3S

>  <MolWeight> (117)
394.3559864

>  <Item Name> (117)
JNJ-7706621

>  <Catalog Number> (117)
S1249

>  <Synonyms> (117)
N/A

>  <Target> (117)
CDK, Aurora Kinase

>  <Form> (117)
Free Base

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

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

>  <ALogP> (117)
2.226

>  <HBA_Count> (117)
5

>  <HBD_Count> (117)
3

>  <Num_RotatableBonds> (117)
4

>  <Name> (117)
JNJ-7706621.cdx

$$$$
MDV3100.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (118)
154

>  <Formula> (118)
C21H16F4N4O2S

>  <MolWeight> (118)
464.4359528

>  <Item Name> (118)
MDV3100 (Enzalutamide)

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S1250

>  <Synonyms> (118)
N/A

>  <Target> (118)
Androgen Receptor, P450

>  <Form> (118)
Free Base

>  <URL> (118)
http://www.selleckchem.com/products/MDV3100.html

>  <CAS Number> (118)
915087-33-1

>  <ALogP> (118)
4.954

>  <HBA_Count> (118)
2

>  <HBD_Count> (118)
1

>  <Num_RotatableBonds> (118)
4

>  <Name> (118)
MDV3100.cdx

$$$$
Celecoxib.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (119)
162

>  <Formula> (119)
C17H14F3N3O2S

>  <MolWeight> (119)
381.3721696

>  <Item Name> (119)
Celecoxib

>  <Catalog Number> (119)
S1261

>  <Synonyms> (119)
Celebrex, Celebra

>  <Target> (119)
COX

>  <Form> (119)
Free Base

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

>  <CAS Number> (119)
169590-42-5

>  <ALogP> (119)
4.428

>  <HBA_Count> (119)
3

>  <HBD_Count> (119)
1

>  <Num_RotatableBonds> (119)
4

>  <Name> (119)
Celecoxib.cdx

$$$$
PD173074.cdx
csChFnd80/05221717522D

 38 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (120)
164

>  <Formula> (120)
C28H41N7O3

>  <MolWeight> (120)
523.67024

>  <Item Name> (120)
PD173074

>  <Catalog Number> (120)
S1264

>  <Synonyms> (120)
N/A

>  <Target> (120)
FGFR, VEGFR

>  <Form> (120)
Free Base

>  <URL> (120)
http://www.selleckchem.com/products/PD-173074.html

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219580-11-7

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mTOR

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  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (125)
183

>  <Formula> (125)
C10H8Cl3N3O

>  <MolWeight> (125)
292.54902

>  <Item Name> (125)
Anagrelide hydrochloride

>  <Catalog Number> (125)
S3172

>  <Synonyms> (125)
N/A

>  <Target> (125)
PDE

>  <Form> (125)
Hydrochloride

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

>  <CAS Number> (125)
58579-51-4

>  <ALogP> (125)
2.347

>  <HBA_Count> (125)
2

>  <HBD_Count> (125)
1

>  <Num_RotatableBonds> (125)
0

>  <Name> (125)
Anagrelide hydrochloride.cdx

$$$$
Hydroxyurea.cdx
csChFnd80/05221717522D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (126)
192

>  <Formula> (126)
CH4N2O2

>  <MolWeight> (126)
76.05466

>  <Item Name> (126)
Hydroxyurea (Cytodrox)

>  <Catalog Number> (126)
S1896

>  <Synonyms> (126)
Hydrea, Biosupressin

>  <Target> (126)
DNA/RNA Synthesis

>  <Form> (126)
Free Base

>  <URL> (126)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

>  <CAS Number> (126)
127-07-1

>  <ALogP> (126)
-1.03

>  <HBA_Count> (126)
1

>  <HBD_Count> (126)
2

>  <Num_RotatableBonds> (126)
0

>  <Name> (126)
Hydroxyurea.cdx

$$$$
Flutamide .cdx
csChFnd80/05221717522D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (127)
199

>  <Formula> (127)
C11H11F3N2O3

>  <MolWeight> (127)
276.2118496

>  <Item Name> (127)
Flutamide (Eulexin)

>  <Catalog Number> (127)
S1908

>  <Synonyms> (127)
Flutamin, Drogenil

>  <Target> (127)
P450

>  <Form> (127)
Free Base

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

>  <CAS Number> (127)
13311-84-7

>  <ALogP> (127)
2.916

>  <HBA_Count> (127)
1

>  <HBD_Count> (127)
1

>  <Num_RotatableBonds> (127)
4

>  <Name> (127)
Flutamide .cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/05221717522D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
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  8 20  1  0  0  0  0
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 26 29  1  0  0  0  0
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M  END
>  <Mol_ID> (128)
200

>  <Formula> (128)
C24H25FNNaO4

>  <MolWeight> (128)
433.4477732

>  <Item Name> (128)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (128)
S1909

>  <Synonyms> (128)
Vastin

>  <Target> (128)
HMG-CoA Reductase

>  <Form> (128)
Sodium

>  <URL> (128)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (128)
93957-55-2

>  <ALogP> (128)
2.77

>  <HBA_Count> (128)
0

>  <HBD_Count> (128)
2

>  <Num_RotatableBonds> (128)
8

>  <Name> (128)
FLUVASTATIN SODIUM.cdx

$$$$
Epothilone A.cdx
csChFnd80/05221717522D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 11 29  1  1  0  0  0
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 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (129)
212

>  <Formula> (129)
C26H39NO6S

>  <MolWeight> (129)
493.65596

>  <Item Name> (129)
Epothilone A

>  <Catalog Number> (129)
S1297

>  <Synonyms> (129)
N/A

>  <Target> (129)
Microtubule Associated

>  <Form> (129)
Free Base

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

>  <CAS Number> (129)
152044-53-6

>  <ALogP> (129)
3.574

>  <HBA_Count> (129)
5

>  <HBD_Count> (129)
2

>  <Num_RotatableBonds> (129)
2

>  <Name> (129)
Epothilone A.cdx

$$$$
Floxuridine.cdx
csChFnd80/05221717522D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
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 10 11  2  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  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
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M  END
>  <Mol_ID> (130)
213

>  <Formula> (130)
C9H11FN2O5

>  <MolWeight> (130)
246.1924432

>  <Item Name> (130)
Floxuridine

>  <Catalog Number> (130)
S1299

>  <Synonyms> (130)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP

>  <Target> (130)
DNA/RNA Synthesis

>  <Form> (130)
Free Base

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

>  <CAS Number> (130)
50-91-9

>  <ALogP> (130)
-1.775

>  <HBA_Count> (130)
3

>  <HBD_Count> (130)
3

>  <Num_RotatableBonds> (130)
2

>  <Name> (130)
Floxuridine.cdx

$$$$
Ftorafur.cdx
csChFnd80/05221717522D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  1  0  0  0
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M  END
>  <Mol_ID> (131)
214

>  <Formula> (131)
C8H9FN2O3

>  <MolWeight> (131)
200.1670632

>  <Item Name> (131)
Tegafur (FT-207, NSC 148958)

>  <Catalog Number> (131)
S1300

>  <Synonyms> (131)
N/A

>  <Target> (131)
DNA/RNA Synthesis

>  <Form> (131)
Free Base

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

>  <CAS Number> (131)
17902-23-7

>  <ALogP> (131)
-0.625

>  <HBA_Count> (131)
3

>  <HBD_Count> (131)
1

>  <Num_RotatableBonds> (131)
1

>  <Name> (131)
Ftorafur.cdx

$$$$
Ifosfamide.cdx
csChFnd80/05221717522D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (132)
216

>  <Formula> (132)
C7H15Cl2N2O2P

>  <MolWeight> (132)
261.085961

>  <Item Name> (132)
Ifosfamide

>  <Catalog Number> (132)
S1302

>  <Synonyms> (132)
Mitoxana, Ifex

>  <Target> (132)
DNA/RNA Synthesis

>  <Form> (132)
Free Base

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

>  <CAS Number> (132)
3778-73-2

>  <ALogP> (132)
0.144

>  <HBA_Count> (132)
2

>  <HBD_Count> (132)
1

>  <Num_RotatableBonds> (132)
5

>  <Name> (132)
Ifosfamide.cdx

$$$$
Megestrol Acetate.cdx
csChFnd80/05221717522D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (133)
217

>  <Formula> (133)
C24H32O4

>  <MolWeight> (133)
384.50848

>  <Item Name> (133)
Megestrol Acetate

>  <Catalog Number> (133)
S1304

>  <Synonyms> (133)
Megace, Megace ES

>  <Target> (133)
Androgen Receptor

>  <Form> (133)
Free Base

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

>  <CAS Number> (133)
595-33-5

>  <ALogP> (133)
3.505

>  <HBA_Count> (133)
4

>  <HBD_Count> (133)
0

>  <Num_RotatableBonds> (133)
3

>  <Name> (133)
Megestrol Acetate.cdx

$$$$
Mercaptopurine.cdx
csChFnd80/05221717522D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (134)
218

>  <Formula> (134)
C5H4N4S

>  <MolWeight> (134)
152.17706

>  <Item Name> (134)
Mercaptopurine (6-MP)

>  <Catalog Number> (134)
S1305

>  <Synonyms> (134)
Purinethol, 6-mercaptopurine, 6-MP

>  <Target> (134)
DNA/RNA Synthesis

>  <Form> (134)
Free Base

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

>  <CAS Number> (134)
50-44-2

>  <ALogP> (134)
0.367

>  <HBA_Count> (134)
2

>  <HBD_Count> (134)
2

>  <Num_RotatableBonds> (134)
0

>  <Name> (134)
Mercaptopurine.cdx

$$$$
Streptozocin.cdx
csChFnd80/05221717522D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (135)
219

>  <Formula> (135)
C8H15N3O7

>  <MolWeight> (135)
265.2206

>  <Item Name> (135)
Streptozotocin (STZ)

>  <Catalog Number> (135)
S1312

>  <Synonyms> (135)
Streptozocin, Zanosar, STZ

>  <Target> (135)
DNA alkylator

>  <Form> (135)
Free Base

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

>  <CAS Number> (135)
18883-66-4

>  <ALogP> (135)
-2.285

>  <HBA_Count> (135)
3

>  <HBD_Count> (135)
4

>  <Num_RotatableBonds> (135)
3

>  <Name> (135)
Streptozocin.cdx

$$$$
Dexamethasone.cdx
csChFnd80/05221717522D

 30 33  0  0  0  0  0  0  0  0999 V2000
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IL Receptor

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ON-01910

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PLK

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Sodium Salt

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ON-01910.cdx

$$$$
EpothiloneB.cdx
csChFnd80/05221717522D

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N/A

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Microtubule Associated

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Free Base

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152044-54-7

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EpothiloneB.cdx

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/05221717522D

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CHIR-99021 (CT99021) HCl

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PI3K/Akt/mTOR

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CHIR-99021 (CT99021) hcl.cdx

$$$$
Bafetinib.cdx
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>  <Mol_ID> (140)
248

>  <Formula> (140)
C30H31F3N8O

>  <MolWeight> (140)
576.6153496

>  <Item Name> (140)
Bafetinib (INNO-406)

>  <Catalog Number> (140)
S1369

>  <Synonyms> (140)
NS-187

>  <Target> (140)
Bcr-Abl

>  <Form> (140)
Free Base

>  <URL> (140)
http://www.selleckchem.com/products/Bafetinib.html

>  <CAS Number> (140)
859212-16-1

>  <ALogP> (140)
4.197

>  <HBA_Count> (140)
5

>  <HBD_Count> (140)
2

>  <Num_RotatableBonds> (140)
9

>  <Name> (140)
Bafetinib.cdx

$$$$
Isotretinoin.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (141)
251

>  <Formula> (141)
C20H28O2

>  <MolWeight> (141)
300.43512

>  <Item Name> (141)
Isotretinoin

>  <Catalog Number> (141)
S1379

>  <Synonyms> (141)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (141)
Hydroxylase

>  <Form> (141)
Free Base

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

>  <CAS Number> (141)
4759-48-2

>  <ALogP> (141)
5.551

>  <HBA_Count> (141)
1

>  <HBD_Count> (141)
0

>  <Num_RotatableBonds> (141)
5

>  <Name> (141)
Isotretinoin.cdx

$$$$
Pelitinib.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (142)
260

>  <Formula> (142)
C24H23ClFN5O2

>  <MolWeight> (142)
467.9231232

>  <Item Name> (142)
Pelitinib (EKB-569)

>  <Catalog Number> (142)
S1392

>  <Synonyms> (142)
WAY-EKB 569

>  <Target> (142)
EGFR

>  <Form> (142)
Free Base

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

>  <CAS Number> (142)
257933-82-7

>  <ALogP> (142)
4.455

>  <HBA_Count> (142)
3

>  <HBD_Count> (142)
2

>  <Num_RotatableBonds> (142)
8

>  <Name> (142)
Pelitinib.cdx

$$$$
S1130.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (143)
267

>  <Formula> (143)
C20H19BrN4O3

>  <MolWeight> (143)
443.29386

>  <Item Name> (143)
YM155 (Sepantronium Bromide)

>  <Catalog Number> (143)
S1130

>  <Synonyms> (143)
N/A

>  <Target> (143)
Survivin

>  <Form> (143)
Bromide

>  <URL> (143)
http://www.selleckchem.com/products/YM155.html

>  <CAS Number> (143)
781661-94-7

>  <ALogP> (143)
-0.733

>  <HBA_Count> (143)
5

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0

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5

>  <Name> (143)
S1130.cdx

$$$$
Zileuton.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (144)
288

>  <Formula> (144)
C11H12N2O2S

>  <MolWeight> (144)
236.29018

>  <Item Name> (144)
Zileuton

>  <Catalog Number> (144)
S1443

>  <Synonyms> (144)
ZYFLO

>  <Target> (144)
Lipoxygenase

>  <Form> (144)
Free Base

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

>  <CAS Number> (144)
111406-87-2

>  <ALogP> (144)
2.184

>  <HBA_Count> (144)
1

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1

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>  <Name> (144)
Zileuton.cdx

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (145)
292

>  <Formula> (145)
C30H33ClN4O2

>  <MolWeight> (145)
517.06162

>  <Item Name> (145)
Ispinesib (SB-715992)

>  <Catalog Number> (145)
S1452

>  <Synonyms> (145)
N/A

>  <Target> (145)
Kinesin

>  <Form> (145)
Free Base

>  <URL> (145)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (145)
336113-53-2

>  <ALogP> (145)
5.259

>  <HBA_Count> (145)
3

>  <HBD_Count> (145)
1

>  <Num_RotatableBonds> (145)
9

>  <Name> (145)
Ispinesib, SB-715992.cdx

$$$$
Tipifarnib.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (146)
293

>  <Formula> (146)
C27H22Cl2N4O

>  <MolWeight> (146)
489.39578

>  <Item Name> (146)
Tipifarnib (Zarnestra)

>  <Catalog Number> (146)
S1453

>  <Synonyms> (146)
R115777

>  <Target> (146)
Farnesyltransferase, Ras

>  <Form> (146)
Free Base

>  <URL> (146)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

>  <CAS Number> (146)
192185-72-1

>  <ALogP> (146)
4.808

>  <HBA_Count> (146)
2

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1

>  <Num_RotatableBonds> (146)
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>  <Name> (146)
Tipifarnib.cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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296

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>  <MolWeight> (147)
424.43314

>  <Item Name> (147)
Zibotentan (ZD4054)

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S1456

>  <Synonyms> (147)
N/A

>  <Target> (147)
ETA Receptor

>  <Form> (147)
Free Base

>  <URL> (147)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

>  <CAS Number> (147)
186497-07-4

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1.456

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9

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1

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>  <Name> (147)
untitled.cdx

$$$$
Doxercalciferol.cdx
csChFnd80/05221717522D

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Vitamin

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PIK-93

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S1489

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N/A

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PI3K, VEGFR

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Free Base

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http://www.selleckchem.com/products/PIK-93.html

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593960-11-3

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1.076

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$$$$
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csChFnd80/05221717522D

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320

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C29H27F3N6O

>  <MolWeight> (153)
532.5594896

>  <Item Name> (153)
Ponatinib (AP24534)

>  <Catalog Number> (153)
S1490

>  <Synonyms> (153)
N/A

>  <Target> (153)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (153)
Free Base

>  <URL> (153)
http://www.selleckchem.com/products/AP24534.html

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943319-70-8

>  <ALogP> (153)
4.884

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1

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7

>  <Name> (153)
AP24534.cdx

$$$$
Fludarabine.cdx
csChFnd80/05221717522D

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321

>  <Formula> (154)
C10H12FN5O4

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>  <Item Name> (154)
Fludarabine (Fludara)

>  <Catalog Number> (154)
S1491

>  <Synonyms> (154)
F-ara-A, NSC 118218

>  <Target> (154)
STAT, DNA/RNA Synthesis

>  <Form> (154)
Free Base

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

>  <CAS Number> (154)
21679-14-1

>  <ALogP> (154)
-1.312

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Fludarabine.cdx

$$$$
LY2228820.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (155)
322

>  <Formula> (155)
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LY2228820

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S1494

>  <Synonyms> (155)
N/A

>  <Target> (155)
p38 MAPK

>  <Form> (155)
Mesylate

>  <URL> (155)
http://www.selleckchem.com/products/LY2228820.html

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862507-23-1

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5.117

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3

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2

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5

>  <Name> (155)
LY2228820.cdx

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/05221717522D

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C23H31NO7

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Mycophenolate mofetil (CellCept)

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CellCept, RS 61443, TM-MMF

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Dehydrogenase

>  <Form> (156)
Free Base

>  <URL> (156)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (156)
128794-94-5

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CELLCEPT (mycophenolate mofetil).cdx

$$$$
SB 939.cdx
csChFnd80/05221717522D

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329

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C20H30N4O2

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SB939 (Pracinostat)

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S1515

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N/A

>  <Target> (157)
HDAC

>  <Form> (157)
Free Base

>  <URL> (157)
http://www.selleckchem.com/products/SB939.html

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929016-96-6

>  <ALogP> (157)
3.71

>  <HBA_Count> (157)
2

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1

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10

>  <Name> (157)
SB 939.cdx

$$$$
XL-765.cdx
csChFnd80/05221717522D

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330

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N/A

>  <Target> (158)
PI3K, mTOR

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>  <URL> (158)
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1349796-36-6

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>  <Name> (158)
XL-765.cdx

$$$$
AT7519.cdx
csChFnd80/05221717522D

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331

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N/A

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CDK

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>  <URL> (159)
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>  <Name> (159)
AT7519.cdx

$$$$
MK-1775.cdx
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M  END
>  <Mol_ID> (172)
366

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C31H37N5O3

>  <MolWeight> (172)
527.65718

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BIRB 796 (Doramapimod)

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S1574

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N/A

>  <Target> (172)
p38 MAPK

>  <Form> (172)
Free Base

>  <URL> (172)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (172)
285983-48-4

>  <ALogP> (172)
5.907

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4

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2

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8

>  <Name> (172)
BIRB 796 (Doramapimod).cdx

$$$$
RO4929097.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (173)
367

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C22H20F5N3O3

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>  <Item Name> (173)
RO4929097

>  <Catalog Number> (173)
S1575

>  <Synonyms> (173)
RO-4929097

>  <Target> (173)
Y-Secretase

>  <Form> (173)
Free Base

>  <URL> (173)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (173)
847925-91-1

>  <ALogP> (173)
3.184

>  <HBA_Count> (173)
3

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3

>  <Num_RotatableBonds> (173)
6

>  <Name> (173)
RO4929097.cdx

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (174)
368

>  <Formula> (174)
C26H21N3O2S

>  <MolWeight> (174)
439.52884

>  <Item Name> (174)
Tie2 kinase inhibitor

>  <Catalog Number> (174)
S1577

>  <Synonyms> (174)
N/A

>  <Target> (174)
Tie-2

>  <Form> (174)
Free Base

>  <URL> (174)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (174)
948557-43-5

>  <ALogP> (174)
4.57

>  <HBA_Count> (174)
4

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1

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5

>  <Name> (174)
Tie 2k inase inhibitor.cdx

$$$$

csChFnd80/05221717522D

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 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (175)
374

>  <Formula> (175)
C27H30Cl2F2N6O

>  <MolWeight> (175)
563.4695064

>  <Item Name> (175)
NVP-BSK805 2HCl

>  <Catalog Number> (175)
S2686

>  <Synonyms> (175)
N/A

>  <Target> (175)
JAK

>  <Form> (175)
HCl

>  <URL> (175)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (175)
1092499-93-8 (free base)

>  <ALogP> (175)
3.92

>  <HBA_Count> (175)
4

>  <HBD_Count> (175)
1

>  <Num_RotatableBonds> (175)
5

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/05221717522D

 34 38  0  0  0  0  0  0  0  0999 V2000
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  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (176)
382

>  <Formula> (176)
C29H35NO2

>  <MolWeight> (176)
429.5937

>  <Item Name> (176)
Mifepristone (Mifeprex)

>  <Catalog Number> (176)
S2606

>  <Synonyms> (176)
RU-486, Mifegyne

>  <Target> (176)
Estrogen/progestogen Receptor

>  <Form> (176)
Free Base

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

>  <CAS Number> (176)
84371-65-3

>  <ALogP> (176)
5.655

>  <HBA_Count> (176)
1

>  <HBD_Count> (176)
0

>  <Num_RotatableBonds> (176)
3

>  <Name> (176)
MIFEPREX (mifepristone).cdx

$$$$
FERNISONE (prednisone).cdx
csChFnd80/05221717522D

 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
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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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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (177)
388

>  <Formula> (177)
C21H26O5

>  <MolWeight> (177)
358.42814

>  <Item Name> (177)
Prednisone (Adasone)

>  <Catalog Number> (177)
S1622

>  <Synonyms> (177)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (177)
Glucocorticoid Receptor

>  <Form> (177)
Free Base

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

>  <CAS Number> (177)
53-03-2

>  <ALogP> (177)
1.217

>  <HBA_Count> (177)
3

>  <HBD_Count> (177)
1

>  <Num_RotatableBonds> (177)
2

>  <Name> (177)
FERNISONE (prednisone).cdx

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/05221717522D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (178)
393

>  <Formula> (178)
C24H31FO6

>  <MolWeight> (178)
434.4977432

>  <Item Name> (178)
Triamcinolone Acetonide

>  <Catalog Number> (178)
S1628

>  <Synonyms> (178)
Azmacort

>  <Target> (178)
Glucocorticoid Receptor

>  <Form> (178)
Free Base

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

>  <CAS Number> (178)
76-25-5

>  <ALogP> (178)
1.157

>  <HBA_Count> (178)
4

>  <HBD_Count> (178)
2

>  <Num_RotatableBonds> (178)
2

>  <Name> (178)
ALLERNAZE (triamcinolone acetonide).cdx

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/05221717522D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (179)
396

>  <Formula> (179)
C5H4N4NaO+

>  <MolWeight> (179)
159.10123

>  <Item Name> (179)
Allopurinol Sodium (Aloprim)

>  <Catalog Number> (179)
S1631

>  <Synonyms> (179)
Lopurin, Zyloprim, Aloprim

>  <Target> (179)
Others

>  <Form> (179)
Sodium Salt

>  <URL> (179)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

>  <CAS Number> (179)
17795-21-0

>  <ALogP> (179)
-0.681

>  <HBA_Count> (179)
3

>  <HBD_Count> (179)
2

>  <Num_RotatableBonds> (179)
0

>  <Name> (179)
ALOPRIM (allopurinol sodium).cdx

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/05221717522D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (180)
411

>  <Formula> (180)
C20H28O2

>  <MolWeight> (180)
300.43512

>  <Item Name> (180)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (180)
S1653

>  <Synonyms> (180)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (180)
Retinoid Receptor

>  <Form> (180)
Free Base

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

>  <CAS Number> (180)
302-79-4

>  <ALogP> (180)
5.551

>  <HBA_Count> (180)
1

>  <HBD_Count> (180)
0

>  <Num_RotatableBonds> (180)
5

>  <Name> (180)
ATRALIN (tretinoin).cdx

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (181)
413

>  <Formula> (181)
C24H21F2NO3

>  <MolWeight> (181)
409.4252464

>  <Item Name> (181)
Ezetimibe (Zetia)

>  <Catalog Number> (181)
S1655

>  <Synonyms> (181)
Zetia, Ezetrol

>  <Target> (181)
Others

>  <Form> (181)
Free Base

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

>  <CAS Number> (181)
163222-33-1

>  <ALogP> (181)
4.633

>  <HBA_Count> (181)
1

>  <HBD_Count> (181)
2

>  <Num_RotatableBonds> (181)
6

>  <Name> (181)
EZETIMIBE (ezetimibe).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/05221717522D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (182)
416

>  <Formula> (182)
C18H22O2

>  <MolWeight> (182)
270.36608

>  <Item Name> (182)
Estrone

>  <Catalog Number> (182)
S1665

>  <Synonyms> (182)
Oestrone

>  <Target> (182)
Estrogen/progestogen Receptor

>  <Form> (182)
Free Base

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

>  <CAS Number> (182)
53-16-7

>  <ALogP> (182)
3.938

>  <HBA_Count> (182)
1

>  <HBD_Count> (182)
1

>  <Num_RotatableBonds> (182)
0

>  <Name> (182)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/05221717522D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (183)
424

>  <Formula> (183)
C10H20N2S4

>  <MolWeight> (183)
296.5392

>  <Item Name> (183)
Disulfiram (Antabuse)

>  <Catalog Number> (183)
S1680

>  <Synonyms> (183)
Antabuse, Antabus

>  <Target> (183)
Dehydrogenase

>  <Form> (183)
Free Base

>  <URL> (183)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

>  <CAS Number> (183)
97-77-8

>  <ALogP> (183)
5.6

>  <HBA_Count> (183)
0

>  <HBD_Count> (183)
0

>  <Num_RotatableBonds> (183)
9

>  <Name> (183)
ANTABUSE (disulfiram).cdx

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/05221717522D

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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (184)
428

>  <Formula> (184)
C22H28O5

>  <MolWeight> (184)
372.45472

>  <Item Name> (184)
Betapar (Meprednisone)

>  <Catalog Number> (184)
S1689

>  <Synonyms> (184)
Betanisona

>  <Target> (184)
Glucocorticoid Receptor

>  <Form> (184)
Free Base

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

>  <CAS Number> (184)
1247-42-3

>  <ALogP> (184)
1.536

>  <HBA_Count> (184)
3

>  <HBD_Count> (184)
1

>  <Num_RotatableBonds> (184)
2

>  <Name> (184)
BETAPAR (meprednisone).cdx

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/05221717522D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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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
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (185)
431

>  <Formula> (185)
C6H14O6S2

>  <MolWeight> (185)
246.30176

>  <Item Name> (185)
Busulfan (Myleran, Busulfex)

>  <Catalog Number> (185)
S1692

>  <Synonyms> (185)
Myleran, Busulfex

>  <Target> (185)
NULL

>  <Form> (185)
Free Base

>  <URL> (185)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

>  <CAS Number> (185)
55-98-1

>  <ALogP> (185)
-0.289

>  <HBA_Count> (185)
2

>  <HBD_Count> (185)
0

>  <Num_RotatableBonds> (185)
7

>  <Name> (185)
BUSULFEX (busulfan).cdx

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/05221717522D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (186)
432

>  <Formula> (186)
C9H11F2N3O4

>  <MolWeight> (186)
263.1981464

>  <Item Name> (186)
Gemcitabine (Gemzar)

>  <Catalog Number> (186)
S1714

>  <Synonyms> (186)
Gemzar

>  <Target> (186)
Autophagy,DNA/RNA Synthesis

>  <Form> (186)
Free Base

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

>  <CAS Number> (186)
95058-81-4

>  <ALogP> (186)
-1.394

>  <HBA_Count> (186)
3

>  <HBD_Count> (186)
3

>  <Num_RotatableBonds> (186)
2

>  <Name> (186)
GEMCITABINE (gemcitabine).cdx

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/05221717522D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8288    7.5764    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  2  0  0  0  0
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  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> (187)
434

>  <Formula> (187)
C21H30O5

>  <MolWeight> (187)
362.4599

>  <Item Name> (187)
Hydrocortisone (Cortisol)

>  <Catalog Number> (187)
S1696

>  <Synonyms> (187)
Cortisol

>  <Target> (187)
Glucocorticoid Receptor

>  <Form> (187)
Free Base

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

>  <CAS Number> (187)
50-23-7

>  <ALogP> (187)
1.283

>  <HBA_Count> (187)
2

>  <HBD_Count> (187)
2

>  <Num_RotatableBonds> (187)
2

>  <Name> (187)
CETACORT (hydrocortisone).cdx

$$$$
estradiol.cdx
csChFnd80/05221717522D

 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
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (188)
441

>  <Formula> (188)
C18H24O2

>  <MolWeight> (188)
272.38196

>  <Item Name> (188)
Estradiol

>  <Catalog Number> (188)
S1709

>  <Synonyms> (188)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (188)
Estrogen/progestogen Receptor

>  <Form> (188)
Free Base

>  <URL> (188)
http://www.selleckchem.com/products/Estradiol.html

>  <CAS Number> (188)
50-28-2

>  <ALogP> (188)
3.838

>  <HBA_Count> (188)
0

>  <HBD_Count> (188)
2

>  <Num_RotatableBonds> (188)
0

>  <Name> (188)
estradiol.cdx

$$$$
DCC-2036.cdx
csChFnd80/05221717522D

 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
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    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (189)
443

>  <Formula> (189)
C30H28FN7O3

>  <MolWeight> (189)
553.5868232

>  <Item Name> (189)
DCC-2036 (Rebastinib)

>  <Catalog Number> (189)
S2634

>  <Synonyms> (189)
N/A

>  <Target> (189)
Bcr-Abl

>  <Form> (189)
Free Base

>  <URL> (189)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (189)
1020172-07-9

>  <ALogP> (189)
5.14

>  <HBA_Count> (189)
6

>  <HBD_Count> (189)
3

>  <Num_RotatableBonds> (189)
7

>  <Name> (189)
DCC-2036.cdx

$$$$
IMURAN (azathioprine).cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (190)
449

>  <Formula> (190)
C9H7N7O2S

>  <MolWeight> (190)
277.26258

>  <Item Name> (190)
Azathioprine (Azasan, Imuran)

>  <Catalog Number> (190)
S1721

>  <Synonyms> (190)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084

>  <Target> (190)
Rho

>  <Form> (190)
Free Base

>  <URL> (190)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

>  <CAS Number> (190)
446-86-6

>  <ALogP> (190)
1.071

>  <HBA_Count> (190)
4

>  <HBD_Count> (190)
1

>  <Num_RotatableBonds> (190)
3

>  <Name> (190)
IMURAN (azathioprine).cdx

$$$$
Mesna.cdx
csChFnd80/05221717522D

  8  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (191)
456

>  <Formula> (191)
C2H5NaO3S2

>  <MolWeight> (191)
164.17907

>  <Item Name> (191)
Mesna (Uromitexan, Mesnex)

>  <Catalog Number> (191)
S1735

>  <Synonyms> (191)
Uromitexan, Mesnex

>  <Target> (191)
Others

>  <Form> (191)
Sodium Salt

>  <URL> (191)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

>  <CAS Number> (191)
19767-45-4

>  <ALogP> (191)
-2.227

>  <HBA_Count> (191)
0

>  <HBD_Count> (191)
0

>  <Num_RotatableBonds> (191)
2

>  <Name> (191)
Mesna.cdx

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/05221717522D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (192)
474

>  <Formula> (192)
C8H12N4O5

>  <MolWeight> (192)
244.20468

>  <Item Name> (192)
Azacitidine (Vidaza)

>  <Catalog Number> (192)
S1782

>  <Synonyms> (192)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (192)
DNA/RNA Synthesis

>  <Form> (192)
Free Base

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

>  <CAS Number> (192)
320-67-2

>  <ALogP> (192)
-2.505

>  <HBA_Count> (192)
4

>  <HBD_Count> (192)
4

>  <Num_RotatableBonds> (192)
2

>  <Name> (192)
VIDAZA (azacitidine).cdx

$$$$
VUMON (teniposide).cdx
csChFnd80/05221717522D

 47 54  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (193)
476

>  <Formula> (193)
C32H32O13S

>  <MolWeight> (193)
656.65368

>  <Item Name> (193)
Teniposide (Vumon)

>  <Catalog Number> (193)
S1787

>  <Synonyms> (193)
Vumon, VM-26, Vehem, NSC 122819

>  <Target> (193)
Topoisomerase

>  <Form> (193)
Free Base

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

>  <CAS Number> (193)
29767-20-2

>  <ALogP> (193)
2.516

>  <HBA_Count> (193)
10

>  <HBD_Count> (193)
3

>  <Num_RotatableBonds> (193)
6

>  <Name> (193)
VUMON (teniposide).cdx

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/05221717522D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (194)
478

>  <Formula> (194)
C25H38O5

>  <MolWeight> (194)
418.56622

>  <Item Name> (194)
Simvastatin (Zocor)

>  <Catalog Number> (194)
S1792

>  <Synonyms> (194)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (194)
HMG-CoA Reductase

>  <Form> (194)
Free Base

>  <URL> (194)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

>  <CAS Number> (194)
79902-63-9

>  <ALogP> (194)
4.634

>  <HBA_Count> (194)
4

>  <HBD_Count> (194)
1

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7

>  <Name> (194)
ZOCOR (simvastatin).cdx

$$$$
RANEXA (ranolazine).cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (195)
481

>  <Formula> (195)
C24H33N3O4

>  <MolWeight> (195)
427.53652

>  <Item Name> (195)
Ranolazine (Ranexa)

>  <Catalog Number> (195)
S1799

>  <Synonyms> (195)
Ranexa

>  <Target> (195)
Calcium Channel

>  <Form> (195)
Free Base

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

>  <CAS Number> (195)
95635-55-5

>  <ALogP> (195)
2.991

>  <HBA_Count> (195)
3

>  <HBD_Count> (195)
2

>  <Num_RotatableBonds> (195)
9

>  <Name> (195)
RANEXA (ranolazine).cdx

$$$$
CEENU (lomustine).cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (196)
492

>  <Formula> (196)
C9H16ClN3O2

>  <MolWeight> (196)
233.69524

>  <Item Name> (196)
Lomustine (CeeNU)

>  <Catalog Number> (196)
S1840

>  <Synonyms> (196)
CCNU

>  <Target> (196)
DNA/RNA Synthesis

>  <Form> (196)
Free Base

>  <URL> (196)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

>  <CAS Number> (196)
13010-47-4

>  <ALogP> (196)
2.394

>  <HBA_Count> (196)
2

>  <HBD_Count> (196)
1

>  <Num_RotatableBonds> (196)
4

>  <Name> (196)
CEENU (lomustine).cdx

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (197)
507

>  <Formula> (197)
C32H37NO8

>  <MolWeight> (197)
563.63808

>  <Item Name> (197)
Tamoxifen Citrate (Nolvadex)

>  <Catalog Number> (197)
S1972

>  <Synonyms> (197)
Istubal

>  <Target> (197)
Estrogen/progestogen Receptor

>  <Form> (197)
Citrate

>  <URL> (197)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

>  <CAS Number> (197)
54965-24-1

>  <ALogP> (197)
1.966

>  <HBA_Count> (197)
4

>  <HBD_Count> (197)
0

>  <Num_RotatableBonds> (197)
13

>  <Name> (197)
Nolvadex (Tamoxifen Citrate).cdx

$$$$
untitled.cdx
csChFnd80/05221717522D

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UK-427857, Celsentri

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CCR5

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Free Base

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untitled.cdx

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S2391

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Meletin, Quercetine

>  <Target> (199)
PI3K, PKC, Src, Sirtuin

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Free Base

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117-39-5

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Quercetin.cdx

$$$$
E7080.cdx
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VEGFR

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Free Base

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>  <Item Name> (201)
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N/A

>  <Target> (201)
IL Receptor,Autophagy

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Free Base

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1177-87-3

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Dexamethasone acetate.cdx

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571

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C26H26F3N3O3

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LDE225 (NVP-LDE225, Erismodegib)

>  <Catalog Number> (202)
S2151

>  <Synonyms> (202)
N/A

>  <Target> (202)
Smoothened

>  <Form> (202)
Free Base

>  <URL> (202)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

>  <CAS Number> (202)
956697-53-3

>  <ALogP> (202)
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LDE225.cdx

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (203)
578

>  <Formula> (203)
C7H17Cl2N2O3P

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Cyclophosphamide monohydrate

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S2057

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N/A

>  <Target> (203)
DNA alkylator

>  <Form> (203)
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>  <URL> (203)
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6055-19-2

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5

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Cyclophosphamide monohydrate.cdx

$$$$
AG14361.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (204)
579

>  <Formula> (204)
C19H20N4O

>  <MolWeight> (204)
320.3883

>  <Item Name> (204)
AG14361

>  <Catalog Number> (204)
S2178

>  <Synonyms> (204)
N/A

>  <Target> (204)
PARP

>  <Form> (204)
Free Base

>  <URL> (204)
http://www.selleckchem.com/products/AG14361.html

>  <CAS Number> (204)
328543-09-5

>  <ALogP> (204)
2.576

>  <HBA_Count> (204)
2

>  <HBD_Count> (204)
1

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3

>  <Name> (204)
AG14361.cdx

$$$$
MLN2238.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (205)
581

>  <Formula> (205)
C14H19BCl2N2O4

>  <MolWeight> (205)
361.02866

>  <Item Name> (205)
Ixazomib (MLN2238)

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S2180

>  <Synonyms> (205)
N/A

>  <Target> (205)
Proteasome

>  <Form> (205)
Free Base

>  <URL> (205)
http://www.selleckchem.com/products/MLN-2238.html

>  <CAS Number> (205)
1072833-77-2

>  <ALogP> (205)
3.344

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2

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>  <Name> (205)
MLN2238.cdx

$$$$
MLN9708.cdx
csChFnd80/05221717522D

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c-Met, VEGFR

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OSI-420 (Desmethyl Erlotinib)

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CP-473420

>  <Target> (211)
EGFR

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Hydrochloride

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183320-51-6

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OSI 420.cdx

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C19H26O3

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Formestane

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S2208

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Lentaron(R), 17-dione, CGP-32349, NSC 282175

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Aromatase

>  <Form> (212)
Free Base

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566-48-3

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Formestane.cdx

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GSI-IX

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Gamma-secretase, Beta Amyloid

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Free Base

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DAPT.cdx

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irinotecan.cdx
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602

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C33H45ClN4O9

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677.1848

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Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (214)
S2217

>  <Synonyms> (214)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (214)
Topoisomerase

>  <Form> (214)
HCl & trihydrate

>  <URL> (214)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (214)
136572-09-3

>  <ALogP> (214)
3.446

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6

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0

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5

>  <Name> (214)
irinotecan.cdx

$$$$
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csChFnd80/05221717522D

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>  <Mol_ID> (215)
604

>  <Formula> (215)
C23H22N6O2

>  <MolWeight> (215)
414.45978

>  <Item Name> (215)
Momelotinib (CYT387)

>  <Catalog Number> (215)
S2219

>  <Synonyms> (215)
CYT 11387

>  <Target> (215)
JAK

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/Cyt387.html

>  <CAS Number> (215)
1056634-68-4

>  <ALogP> (215)
2.857

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4

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2

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6

>  <Name> (215)
CYT 387.cdx

$$$$
SB 590885.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (216)
605

>  <Formula> (216)
C27H27N5O2

>  <MolWeight> (216)
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>  <Item Name> (216)
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S2220

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GSK2118436

>  <Target> (216)
Raf

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/SB590885.html

>  <CAS Number> (216)
405554-55-4

>  <ALogP> (216)
4.503

>  <HBA_Count> (216)
4

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1

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>  <Name> (216)
SB 590885.cdx

$$$$
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 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (217)
606

>  <Formula> (217)
C22H18O11

>  <MolWeight> (217)
458.37172

>  <Item Name> (217)
(-)-Epigallocatechin gallate

>  <Catalog Number> (217)
S2250

>  <Synonyms> (217)
EGCG

>  <Target> (217)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (217)
Free Base

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

>  <CAS Number> (217)
989-51-5

>  <ALogP> (217)
3.097

>  <HBA_Count> (217)
3

>  <HBD_Count> (217)
8

>  <Num_RotatableBonds> (217)
4

>  <Name> (217)
(-)-Epigallocatechin gallate.cdx

$$$$
Cyclosporin A.cdx
csChFnd80/05221717522D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3494    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (218)
632

>  <Formula> (218)
C62H111N11O12

>  <MolWeight> (218)
1202.61124

>  <Item Name> (218)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (218)
S2286

>  <Synonyms> (218)
Cyclosporine A

>  <Target> (218)
phosphatase

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (218)
59865-13-3

>  <ALogP> (218)
4.333

>  <HBA_Count> (218)
11

>  <HBD_Count> (218)
5

>  <Num_RotatableBonds> (218)
15

>  <Name> (218)
Cyclosporin A.cdx

$$$$
Phloretin.cdx
csChFnd80/05221717522D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (219)
671

>  <Formula> (219)
C15H14O5

>  <MolWeight> (219)
274.26866

>  <Item Name> (219)
Phloretin 

>  <Catalog Number> (219)
S2342

>  <Synonyms> (219)
Dihydronaringenin, Phloretol

>  <Target> (219)
SGLT

>  <Form> (219)
Free Base

>  <URL> (219)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

>  <CAS Number> (219)
60-82-2

>  <ALogP> (219)
2.757

>  <HBA_Count> (219)
1

>  <HBD_Count> (219)
4

>  <Num_RotatableBonds> (219)
4

>  <Name> (219)
Phloretin.cdx

$$$$
Chrysophanic acid.cdx
csChFnd80/05221717522D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (220)
682

>  <Formula> (220)
C15H10O4

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Chrysophanic acid (Chrysophanol)

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Chrysophanol, NSC 37132, NSC 646567

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EGFR, mTOR

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Free Base

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481-74-3

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Src

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C25H24F2N2O3

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Turofexorate Isopropyl (XL335)

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FXR

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   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
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M  END
>  <Mol_ID> (224)
713

>  <Formula> (224)
C22H30Cl2N4O6

>  <MolWeight> (224)
517.4028

>  <Item Name> (224)
Mitoxantrone 2HCl

>  <Catalog Number> (224)
S2485

>  <Synonyms> (224)
Novantrone

>  <Target> (224)
Topoisomerase

>  <Form> (224)
Dihydrochloride

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

>  <CAS Number> (224)
70476-82-3

>  <ALogP> (224)
0.832

>  <HBA_Count> (224)
2

>  <HBD_Count> (224)
8

>  <Num_RotatableBonds> (224)
12

$$$$
Mycophenolic acid.cdx
csChFnd80/05221717522D

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    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2124    5.5879    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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  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
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  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (225)
715

>  <Formula> (225)
C17H20O6

>  <MolWeight> (225)
320.3371

>  <Item Name> (225)
Mycophenolic acid

>  <Catalog Number> (225)
S2487

>  <Synonyms> (225)
Mycophenolate

>  <Target> (225)
Dehydrogenase

>  <Form> (225)
Free Base

>  <URL> (225)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (225)
24280-93-1

>  <ALogP> (225)
3.157

>  <HBA_Count> (225)
4

>  <HBD_Count> (225)
1

>  <Num_RotatableBonds> (225)
6

>  <Name> (225)
Mycophenolic acid.cdx

$$$$
GSK2126458.cdx
csChFnd80/05221717522D

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    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 26  1  0  0  0  0
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 33 34  1  0  0  0  0
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 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (226)
725

>  <Formula> (226)
C25H17F2N5O3S

>  <MolWeight> (226)
505.4959864

>  <Item Name> (226)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (226)
S2658

>  <Synonyms> (226)
N/A

>  <Target> (226)
PI3K, mTOR

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (226)
1086062-66-9

>  <ALogP> (226)
3.705

>  <HBA_Count> (226)
7

>  <HBD_Count> (226)
1

>  <Num_RotatableBonds> (226)
6

>  <Name> (226)
GSK2126458.cdx

$$$$
fty720.cdx
csChFnd80/05221717522D

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    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (227)
752

>  <Formula> (227)
C19H34ClNO2

>  <MolWeight> (227)
343.93176

>  <Item Name> (227)
Fingolimod (FTY720) HCl

>  <Catalog Number> (227)
S5002

>  <Synonyms> (227)
Gilenia

>  <Target> (227)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (227)
Hydrochloride

>  <URL> (227)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (227)
4.58

>  <HBA_Count> (227)
0

>  <HBD_Count> (227)
3

>  <Num_RotatableBonds> (227)
12

>  <Name> (227)
fty720.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/05221717522D

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VEGFR, PDGFR, c-Kit

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332012-40-5

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Telatinib (BAY 57-9352).cdx

$$$$
WP1130.cdx
csChFnd80/05221717522D

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DUB, Bcr-Abl

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Free Base

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856243-80-6

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WP1130.cdx

$$$$
Rosiglitazone.cdx
csChFnd80/05221717522D

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>  <Formula> (234)
C18H19N3O3S

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Avandia, BRL-49653

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PPAR

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Free Base

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122320-73-4

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3.268

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Rosiglitazone.cdx

$$$$
BKM-120.cdx
csChFnd80/05221717522D

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PKC

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GW3965 hydrochloride.cdx
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>  <Target> (237)
Liver X Receptor

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hydrochloride

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GW3965 hydrochloride.cdx

$$$$
LY2157299.cdx
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TGF-beta/Smad

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TAK733.cdx
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$$$$
MK0752.cdx
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HSP

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AMPK

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A769662.cdx

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JAK

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936091-26-8

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TG101348.cdx

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Kinesin

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AZ3146.cdx

$$$$
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N/A

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PI3K, mTOR

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CH2132799.cdx

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N/A

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p38 MAPK

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Free Base

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586379-66-0

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PH797804.cdx

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PF299804.cdx

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mTOR

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867

>  <Formula> (259)
C26H29N5O2

>  <MolWeight> (259)
443.54076

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Crenolanib (CP-868596)

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S2730

>  <Synonyms> (259)
N/A

>  <Target> (259)
PDGFR

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

>  <CAS Number> (259)
670220-88-9

>  <ALogP> (259)
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>  <HBA_Count> (259)
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CP868569.cdx

$$$$
PAC1.cdx
csChFnd80/05221717522D

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871

>  <Formula> (260)
C23H28N4O2

>  <MolWeight> (260)
392.49402

>  <Item Name> (260)
PAC-1

>  <Catalog Number> (260)
S2738

>  <Synonyms> (260)
Procaspase activating compound 1

>  <Target> (260)
Caspase

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (260)
315183-21-2

>  <ALogP> (260)
3.331

>  <HBA_Count> (260)
2

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2

>  <Num_RotatableBonds> (260)
8

>  <Name> (260)
PAC1.cdx

$$$$
Lonidamine.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (261)
907

>  <Formula> (261)
C15H10Cl2N2O2

>  <MolWeight> (261)
321.1581

>  <Item Name> (261)
Lonidamine

>  <Catalog Number> (261)
S2610

>  <Synonyms> (261)
N/A

>  <Target> (261)
Others

>  <Form> (261)
Free Base

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

>  <CAS Number> (261)
50264-69-2

>  <ALogP> (261)
4.65

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2

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0

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>  <Name> (261)
Lonidamine.cdx

$$$$
Pioglitazone.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (262)
912

>  <Formula> (262)
C19H20N2O3S

>  <MolWeight> (262)
356.4387

>  <Item Name> (262)
Pioglitazone (Actos)

>  <Catalog Number> (262)
S2590

>  <Synonyms> (262)
N/A

>  <Target> (262)
PPAR

>  <Form> (262)
Free Base

>  <URL> (262)
http://www.selleckchem.com/products/pioglitazone-actos.html

>  <CAS Number> (262)
111025-46-8

>  <ALogP> (262)
3.907

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Pioglitazone.cdx

$$$$
AZ628.cdx
csChFnd80/05221717522D

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Raf

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878739-06-1

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AZ628.cdx

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Ganetespib(STA-9090).cdx
csChFnd80/05221717522D

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HSP

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888216-25-9

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$$$$
Lapatinib freebase.cdx
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$$$$
YM201636.cdx
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>  <Target> (271)
SGLT

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Free Base

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

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842133-18-0

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Canagliflozin.cdx

$$$$
Nocodazole.cdx
csChFnd80/05221717522D

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983

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C14H11N3O3S

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Nocodazole

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S2775

>  <Synonyms> (272)
N/A

>  <Target> (272)
Microtubule Associated

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Free Base

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

>  <CAS Number> (272)
31430-18-9

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3.008

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4

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2

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4

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Nocodazole.cdx

$$$$
CP-690550.cdx
csChFnd80/05221717522D

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992

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C16H20N6O

>  <MolWeight> (273)
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>  <Item Name> (273)
Tofacitinib (CP-690550, Tasocitinib)

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S2789

>  <Synonyms> (273)
Tasocitinib

>  <Target> (273)
JAK

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Free Base

>  <URL> (273)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

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477600-75-2

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CP-690550.cdx

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/05221717522D

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1003

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C25H22N6O2

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PKC

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425637-18-9

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2

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>  <Name> (274)
Sotrastaurin£¨AEB071£©.cdx

$$$$
Sirtinol.cdx
csChFnd80/05221717522D

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1008

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C26H22N2O2

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Sirtinol

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S2804

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N/A

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Sirtuin

>  <Form> (275)
Free Base

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

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410536-97-9

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Sirtinol.cdx

$$$$
Aminoglutethimide .cdx
csChFnd80/05221717522D

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1012

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C13H16N2O2

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232.27834

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Aminoglutethimide (Cytadren)

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S1672

>  <Synonyms> (276)
N/A

>  <Target> (276)
Aromatase

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

>  <CAS Number> (276)
125-84-8

>  <ALogP> (276)
1.285

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2

>  <Num_RotatableBonds> (276)
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Aminoglutethimide .cdx

$$$$
Torin 2.cdx
csChFnd80/05221717522D

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1019

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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

>  <CAS Number> (277)
1223001-51-1

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3

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Torin 2.cdx

$$$$
CEP33779.cdx
csChFnd80/05221717522D

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1022

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C24H26N6O2S

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JAK

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Free Base

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1257704-57-6

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>  <Name> (278)
CEP33779.cdx

$$$$
Daunomycin HCL.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (279)
1025

>  <Formula> (279)
C27H30ClNO10

>  <MolWeight> (279)
563.9808

>  <Item Name> (279)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (279)
S3035

>  <Synonyms> (279)
N/A

>  <Target> (279)
Telomerase

>  <Form> (279)
Hydrochloride

>  <URL> (279)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (279)
23541-50-6

>  <ALogP> (279)
1.01

>  <HBA_Count> (279)
6

>  <HBD_Count> (279)
4

>  <Num_RotatableBonds> (279)
4

>  <Name> (279)
Daunomycin HCL.cdx

$$$$
Sodium valproate.cdx
csChFnd80/05221717522D

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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (280)
1031

>  <Formula> (280)
C8H15NaO2

>  <MolWeight> (280)
166.19327

>  <Item Name> (280)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (280)
S1168

>  <Synonyms> (280)
N/A

>  <Target> (280)
GABA Receptor, HDAC

>  <Form> (280)
Sodium salt 

>  <URL> (280)
http://www.selleckchem.com/products/Sodium-valproate.html

>  <CAS Number> (280)
1069-66-5

>  <ALogP> (280)
1.275

>  <HBA_Count> (280)
0

>  <HBD_Count> (280)
0

>  <Num_RotatableBonds> (280)
5

>  <Name> (280)
Sodium valproate.cdx

$$$$
Thalidomide.cdx
csChFnd80/05221717522D

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    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (281)
1032

>  <Formula> (281)
C13H10N2O4

>  <MolWeight> (281)
258.2295

>  <Item Name> (281)
Thalidomide

>  <Catalog Number> (281)
S1193

>  <Synonyms> (281)
Thalomid

>  <Target> (281)
E3 Ligase ,TNF-alpha

>  <Form> (281)
Free Base

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

>  <CAS Number> (281)
50-35-1

>  <ALogP> (281)
0.097

>  <HBA_Count> (281)
4

>  <HBD_Count> (281)
1

>  <Num_RotatableBonds> (281)
1

>  <Name> (281)
Thalidomide.cdx

$$$$
Dacarbazine.cdx
csChFnd80/05221717522D

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    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (282)
1035

>  <Formula> (282)
C6H10N6O

>  <MolWeight> (282)
182.1832

>  <Item Name> (282)
Dacarbazine (DTIC-Dome)

>  <Catalog Number> (282)
S1221

>  <Synonyms> (282)
DTIC

>  <Target> (282)
DNA/RNA Synthesis

>  <Form> (282)
Free Base

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

>  <CAS Number> (282)
4342-03-4

>  <ALogP> (282)
-0.344

>  <HBA_Count> (282)
4

>  <HBD_Count> (282)
2

>  <Num_RotatableBonds> (282)
3

>  <Name> (282)
Dacarbazine.cdx

$$$$
TPCA-1.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (283)
1047

>  <Formula> (283)
C12H10FN3O2S

>  <MolWeight> (283)
279.2901032

>  <Item Name> (283)
TPCA-1

>  <Catalog Number> (283)
S2824

>  <Synonyms> (283)
N/A

>  <Target> (283)
IKK

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/tpca-1.html

>  <CAS Number> (283)
507475-17-4

>  <ALogP> (283)
1.544

>  <HBA_Count> (283)
2

>  <HBD_Count> (283)
3

>  <Num_RotatableBonds> (283)
3

>  <Name> (283)
TPCA-1.cdx

$$$$
GW4064.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (284)
1122

>  <Formula> (284)
C28H22Cl3NO4

>  <MolWeight> (284)
542.83758

>  <Item Name> (284)
GW 4064

>  <Catalog Number> (284)
S2782

>  <Synonyms> (284)
N/A

>  <Target> (284)
FXR

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/gw-4064.html

>  <CAS Number> (284)
278779-30-9

>  <ALogP> (284)
8.682

>  <HBA_Count> (284)
4

>  <HBD_Count> (284)
0

>  <Num_RotatableBonds> (284)
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>  <Name> (284)
GW4064.cdx

$$$$
Triptolide.cdx
csChFnd80/05221717522D

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Retinoid Receptor

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Pazopanib.cdx
csChFnd80/05221717522D

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N/A

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VEGFR

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Free Base

>  <URL> (290)
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444731-52-6

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Pazopanib.cdx

$$$$
BAY 11-7082.cdx
csChFnd80/05221717522D

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BAY 11-7082 (BAY 11-7821)

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N/A

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I¦ÊB/IKK

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Free Base

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19542-67-7

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BAY 11-7082.cdx

$$$$
OSI-906.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (292)
1271

>  <Formula> (292)
C26H23N5O

>  <MolWeight> (292)
421.49372

>  <Item Name> (292)
OSI-906 (Linsitinib)

>  <Catalog Number> (292)
S1091

>  <Synonyms> (292)
N/A

>  <Target> (292)
IGF-1R

>  <Form> (292)
Free Base

>  <URL> (292)
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>  <CAS Number> (292)
867160-71-2

>  <ALogP> (292)
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>  <Name> (292)
OSI-906.cdx

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/05221717522D

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Cabozantinib malate

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VEGFR

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http://www.selleckchem.com/products/cabozantinib-malate.html

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1140909-48-3

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Free Base

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Free Base

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http://www.selleckchem.com/products/jnk-in-8.html

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JNK-IN-8.cdx

$$$$
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1801

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C46H58N4O14S

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Vincristine Sulfate

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Leurocristine

>  <Target> (315)
Autophagy,Microtubule Associated

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Sulfate

>  <URL> (315)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

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2068-78-2

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Vincristine Sulfate.cdx

$$$$
PF-543 .cdx
csChFnd80/05221717522D

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1802

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C27H31NO4S

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N/A

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S1P Receptor

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Free Base

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http://www.selleckchem.com/products/pf-543.html

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1415562-82-1

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5.016

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1

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PF-543 .cdx

$$$$
AZD1208.cdx
csChFnd80/05221717522D

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1803

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AZD1208

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N/A

>  <Target> (317)
Pim

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Free Base

>  <URL> (317)
http://www.selleckchem.com/products/azd-1208.html

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1204144-28-4

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AZD1208.cdx

$$$$
INH1.cdx
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 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (318)
1805

>  <Formula> (318)
C18H16N2OS

>  <MolWeight> (318)
308.39744

>  <Item Name> (318)
INH1

>  <Catalog Number> (318)
S7493

>  <Synonyms> (318)
N/A

>  <Target> (318)
Microtubule Associated

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/inh1.html

>  <CAS Number> (318)
313553-47-8

>  <ALogP> (318)
4.531

>  <HBA_Count> (318)
2

>  <HBD_Count> (318)
1

>  <Num_RotatableBonds> (318)
3

>  <Name> (318)
INH1.cdx

$$$$
PTC-209 HBr.cdx
csChFnd80/05221717522D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4220    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (319)
1806

>  <Formula> (319)
C17H14Br3N5OS

>  <MolWeight> (319)
576.10296

>  <Item Name> (319)
PTC-209 HBr

>  <Catalog Number> (319)
S7539

>  <Synonyms> (319)
N/A

>  <Target> (319)
Others

>  <Form> (319)
Hydrobromide 

>  <URL> (319)
http://www.selleckchem.com/products/ptc-209-hbr.html

>  <CAS Number> (319)
1217022-63-3

>  <ALogP> (319)
5.362

>  <HBA_Count> (319)
4

>  <HBD_Count> (319)
1

>  <Num_RotatableBonds> (319)
4

>  <Name> (319)
PTC-209 HBr.cdx

$$$$
CX-6258 HCl .cdx
csChFnd80/05221717522D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (320)
1807

>  <Formula> (320)
C26H25Cl2N3O3

>  <MolWeight> (320)
498.401

>  <Item Name> (320)
CX-6258 HCl

>  <Catalog Number> (320)
S7041

>  <Synonyms> (320)
N/A

>  <Target> (320)
Pim

>  <Form> (320)
Hydrochloride

>  <URL> (320)
http://www.selleckchem.com/products/CX-6258.html

>  <CAS Number> (320)
1353859-00-3

>  <ALogP> (320)
4.416

>  <HBA_Count> (320)
3

>  <HBD_Count> (320)
1

>  <Num_RotatableBonds> (320)
3

>  <Name> (320)
CX-6258 HCl .cdx

$$$$
LDC000067.cdx
csChFnd80/05221717522D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (321)
1810

>  <Formula> (321)
C18H18N4O3S

>  <MolWeight> (321)
370.42552

>  <Item Name> (321)
LDC000067

>  <Catalog Number> (321)
S7461

>  <Synonyms> (321)
LDC067

>  <Target> (321)
CDK

>  <Form> (321)
Free Base

>  <URL> (321)
http://www.selleckchem.com/products/ldc000067.html

>  <CAS Number> (321)
1073485-20-7

>  <ALogP> (321)
2.783

>  <HBA_Count> (321)
5

>  <HBD_Count> (321)
2

>  <Num_RotatableBonds> (321)
6

>  <Name> (321)
LDC000067.cdx

$$$$
XMD8-92.cdx
csChFnd80/05221717522D

 35 39  0  0  0  0  0  0  0  0999 V2000
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1812

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C26H30N6O3

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ERK

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Free Base

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1234480-50-2

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>  <Name> (322)
XMD8-92.cdx

$$$$
INH6.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (323)
1815

>  <Formula> (323)
C19H18N2OS

>  <MolWeight> (323)
322.42402

>  <Item Name> (323)
INH6

>  <Catalog Number> (323)
S7494

>  <Synonyms> (323)
N/A

>  <Target> (323)
Microtubule Associated

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/inh6.html

>  <CAS Number> (323)
1001753-24-7

>  <ALogP> (323)
5.017

>  <HBA_Count> (323)
2

>  <HBD_Count> (323)
1

>  <Num_RotatableBonds> (323)
3

>  <Name> (323)
INH6.cdx

$$$$
PI-1840.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (324)
1817

>  <Formula> (324)
C22H26N4O3

>  <MolWeight> (324)
394.46684

>  <Item Name> (324)
PI-1840

>  <Catalog Number> (324)
S7462

>  <Synonyms> (324)
N/A

>  <Target> (324)
Proteasome

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/pi-1840.html

>  <CAS Number> (324)
1401223-22-0

>  <ALogP> (324)
3.22

>  <HBA_Count> (324)
6

>  <HBD_Count> (324)
0

>  <Num_RotatableBonds> (324)
9

>  <Name> (324)
PI-1840.cdx

$$$$
MALT1 inhibitor.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (325)
1820

>  <Formula> (325)
C19H17Cl3N4O3

>  <MolWeight> (325)
455.72228

>  <Item Name> (325)
MI-2 (MALT1 inhibitor)

>  <Catalog Number> (325)
S7429

>  <Synonyms> (325)
N/A

>  <Target> (325)
MALT

>  <Form> (325)
Free Base

>  <URL> (325)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

>  <CAS Number> (325)
1047953-91-2

>  <ALogP> (325)
4.653

>  <HBA_Count> (325)
5

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1

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>  <Name> (325)
MALT1 inhibitor.cdx

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/05221717522D

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>  <Mol_ID> (326)
1821

>  <Formula> (326)
C19H20F3IN2O5S

>  <MolWeight> (326)
572.3371796

>  <Item Name> (326)
Refametinib (RDEA119, Bay 86-9766)

>  <Catalog Number> (326)
S1089

>  <Synonyms> (326)
BAY 869766

>  <Target> (326)
MEK

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

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923032-37-5

>  <ALogP> (326)
2.827

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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.3119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (335)
1842

>  <Formula> (335)
C15H14O3S2

>  <MolWeight> (335)
306.39986

>  <Item Name> (335)
SB-3CT

>  <Catalog Number> (335)
S7430

>  <Synonyms> (335)
N/A

>  <Target> (335)
MMP

>  <Form> (335)
Free Base

>  <URL> (335)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (335)
292605-14-2

>  <ALogP> (335)
3.377

>  <HBA_Count> (335)
3

>  <HBD_Count> (335)
0

>  <Num_RotatableBonds> (335)
5

>  <Name> (335)
SB-3CT.cdx

$$$$
Chloroambucil.cdx
csChFnd80/05221717522D

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 15 16  1  0  0  0  0
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 14 18  1  0  0  0  0
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M  END
>  <Mol_ID> (336)
1844

>  <Formula> (336)
C14H19Cl2NO2

>  <MolWeight> (336)
304.21216

>  <Item Name> (336)
Chloroambucil

>  <Catalog Number> (336)
S4288

>  <Synonyms> (336)
Chlorambucil

>  <Target> (336)
DNA/RNA Synthesis

>  <Form> (336)
Free Base

>  <URL> (336)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (336)
305-03-3

>  <ALogP> (336)
3.899

>  <HBA_Count> (336)
1

>  <HBD_Count> (336)
0

>  <Num_RotatableBonds> (336)
9

>  <Name> (336)
Chloroambucil.cdx

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/05221717522D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (337)
1846

>  <Formula> (337)
C16H21ClIN3O4S

>  <MolWeight> (337)
513.77811

>  <Item Name> (337)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (337)
S7332

>  <Synonyms> (337)
N/A

>  <Target> (337)
Rho

>  <Form> (337)
Free Base

>  <URL> (337)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (337)
1469337-91-4

>  <ALogP> (337)
1.17

>  <HBA_Count> (337)
4

>  <HBD_Count> (337)
2

>  <Num_RotatableBonds> (337)
7

>  <Name> (337)
K-Ras(G12C) inhibitor 9.cdx

$$$$
SH-4-54.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (338)
1847

>  <Formula> (338)
C29H27F5N2O5S

>  <MolWeight> (338)
610.592096

>  <Item Name> (338)
SH-4-54

>  <Catalog Number> (338)
S7337

>  <Synonyms> (338)
N/A

>  <Target> (338)
STAT

>  <Form> (338)
Free Base

>  <URL> (338)
http://www.selleckchem.com/products/sh-4-54.html

>  <CAS Number> (338)
1456632-40-8

>  <ALogP> (338)
6.221

>  <HBA_Count> (338)
4

>  <HBD_Count> (338)
0

>  <Num_RotatableBonds> (338)
9

>  <Name> (338)
SH-4-54.cdx

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/05221717522D

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 29 35  1  1  0  0  0
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 31 37  1  6  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (339)
1857

>  <Formula> (339)
C23H34N3Na2O10P

>  <MolWeight> (339)
589.483461

>  <Item Name> (339)
Phosphoramidon Disodium Salt

>  <Catalog Number> (339)
S7382

>  <Synonyms> (339)
N/A

>  <Target> (339)
Others

>  <Form> (339)
Disodium Salt

>  <URL> (339)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

>  <CAS Number> (339)
164204-38-0

>  <ALogP> (339)
0.472

>  <HBA_Count> (339)
4

>  <HBD_Count> (339)
6

>  <Num_RotatableBonds> (339)
11

>  <Name> (339)
Phosphoramidon disodium salt.cdx

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/05221717522D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
  4 15  2  0  0  0  0
  3 16  2  0  0  0  0
 12 17  1  0  0  0  0
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 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (340)
1860

>  <Formula> (340)
C19H17NO3

>  <MolWeight> (340)
307.34318

>  <Item Name> (340)
SF1670 (PTEN inhibitor)

>  <Catalog Number> (340)
S7310

>  <Synonyms> (340)
N/A

>  <Target> (340)
PTEN

>  <Form> (340)
Free Base

>  <URL> (340)
http://www.selleckchem.com/products/sf1670.html

>  <CAS Number> (340)
345630-40-2

>  <ALogP> (340)
3.475

>  <HBA_Count> (340)
3

>  <HBD_Count> (340)
1

>  <Num_RotatableBonds> (340)
2

>  <Name> (340)
SF1670 (PTEN inhibitor).cdx

$$$$
deltarasin.cdx
csChFnd80/05221717522D

 46 53  0  0  0  0  0  0  0  0999 V2000
   17.0280    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4084    3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3664    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8770    4.4179    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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 30 23  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 42 37  1  0  0  0  0
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 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (341)
1864

>  <Formula> (341)
C40H37N5O

>  <MolWeight> (341)
603.75468

>  <Item Name> (341)
Deltarasin

>  <Catalog Number> (341)
S7224

>  <Synonyms> (341)
N/A

>  <Target> (341)
PDE

>  <Form> (341)
Free Base

>  <URL> (341)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (341)
1440898-61-2

>  <ALogP> (341)
8.52

>  <HBA_Count> (341)
3

>  <HBD_Count> (341)
1

>  <Num_RotatableBonds> (341)
9

>  <Name> (341)
deltarasin.cdx

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/05221717522D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 16  8  1  1  0  0  0
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M  END
>  <Mol_ID> (342)
1868

>  <Formula> (342)
C20H18FN5O2

>  <MolWeight> (342)
379.3876232

>  <Item Name> (342)
HSP990 (NVP-HSP990)

>  <Catalog Number> (342)
S7097

>  <Synonyms> (342)
N/A

>  <Target> (342)
HSP (e.g. HSP90)

>  <Form> (342)
Free Base

>  <URL> (342)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (342)
934343-74-5

>  <ALogP> (342)
2.669

>  <HBA_Count> (342)
5

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>  <Name> (342)
NVP-HSP990(HSP990) .cdx

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/05221717522D

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S1011

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N/A

>  <Target> (343)
EGFR

>  <Form> (343)
Free Base

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http://www.selleckchem.com/products/BIBW2992.html

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439081-18-2

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3.917

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>  <Name> (343)
BIBW2992 (Afatinib).cdx

$$$$
R-Ruxolitinib.cdx
csChFnd80/05221717522D

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C17H18N6

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Ruxolitinib (INCB018424)

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S1378

>  <Synonyms> (344)
N/A

>  <Target> (344)
JAK

>  <Form> (344)
Free Base

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http://www.selleckchem.com/products/INCB18424.html

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941678-49-5

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3

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>  <Name> (344)
R-Ruxolitinib.cdx

$$$$
Temsirolimus.cdx
csChFnd80/05221717522D

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mTOR

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HDAC

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triflouroacetate

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>  <Formula> (350)
C9H7ClFN5O2

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S7587

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N/A

>  <Target> (350)
IDO

>  <Form> (350)
Free Base

>  <URL> (350)
http://www.selleckchem.com/products/incb024360.html

>  <CAS Number> (350)
914471-09-3

>  <ALogP> (350)
1.577

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4

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2

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3

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INCB024360.cdx

$$$$
Tasquinimod .cdx
csChFnd80/05221717522D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (351)
1896

>  <Formula> (351)
C20H17F3N2O4

>  <MolWeight> (351)
406.3551896

>  <Item Name> (351)
Tasquinimod

>  <Catalog Number> (351)
S7617

>  <Synonyms> (351)
ABR-215050

>  <Target> (351)
HDAC

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/tasquinimod.html

>  <CAS Number> (351)
254964-60-8

>  <ALogP> (351)
2.797

>  <HBA_Count> (351)
3

>  <HBD_Count> (351)
1

>  <Num_RotatableBonds> (351)
4

>  <Name> (351)
Tasquinimod .cdx

$$$$
LY2874455.cdx
csChFnd80/05221717522D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (352)
1906

>  <Formula> (352)
C21H19Cl2N5O2

>  <MolWeight> (352)
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>  <Item Name> (352)
LY2874455

>  <Catalog Number> (352)
S7057

>  <Synonyms> (352)
N/A

>  <Target> (352)
FGFR

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/ly2874455.html

>  <CAS Number> (352)
1254473-64-7

>  <ALogP> (352)
4.121

>  <HBA_Count> (352)
4

>  <HBD_Count> (352)
2

>  <Num_RotatableBonds> (352)
7

>  <Name> (352)
LY2874455.cdx

$$$$
GSK650394.cdx
csChFnd80/05221717522D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (353)
1912

>  <Formula> (353)
C25H22N2O2

>  <MolWeight> (353)
382.45438

>  <Item Name> (353)
GSK650394

>  <Catalog Number> (353)
S7209

>  <Synonyms> (353)
N/A

>  <Target> (353)
Others

>  <Form> (353)
Free Base

>  <URL> (353)
http://www.selleckchem.com/products/gsk650394.html

>  <CAS Number> (353)
890842-28-1

>  <ALogP> (353)
5.573

>  <HBA_Count> (353)
2

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>  <Name> (353)
GSK650394.cdx

$$$$
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csChFnd80/05221717522D

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 24 10  1  0  0  0  0
 22 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 32  2  0  0  0  0
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 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
M  END
>  <Mol_ID> (358)
1920

>  <Formula> (358)
C27H35F2N7O3

>  <MolWeight> (358)
543.6087064

>  <Item Name> (358)
Ro3280

>  <Catalog Number> (358)
S7248

>  <Synonyms> (358)
Ro5203280

>  <Target> (358)
PLK

>  <Form> (358)
Free Base

>  <URL> (358)
http://www.selleckchem.com/products/ro3280.html

>  <CAS Number> (358)
1062243-51-9

>  <ALogP> (358)
3.245

>  <HBA_Count> (358)
5

>  <HBD_Count> (358)
2

>  <Num_RotatableBonds> (358)
6

>  <Name> (358)
Ro5203280.cdx

$$$$
JNK Inhibitor IX.cdx
csChFnd80/05221717522D

 24 27  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
    3.7564    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (359)
1923

>  <Formula> (359)
C20H16N2OS

>  <MolWeight> (359)
332.41884

>  <Item Name> (359)
JNK inhibitor IX

>  <Catalog Number> (359)
S7508

>  <Synonyms> (359)
TCS JNK 5a

>  <Target> (359)
JNK

>  <Form> (359)
Free Base

>  <URL> (359)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

>  <CAS Number> (359)
312917-14-9

>  <ALogP> (359)
4.571

>  <HBA_Count> (359)
1

>  <HBD_Count> (359)
1

>  <Num_RotatableBonds> (359)
2

>  <Name> (359)
JNK Inhibitor IX.cdx

$$$$
Nutlin-3a.cdx
csChFnd80/05221717522D

 40 44  0  0  0  0  0  0  0  0999 V2000
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 29 34  1  0  0  0  0
 21 35  1  0  0  0  0
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 39 21  1  0  0  0  0
 36 40  2  0  0  0  0
M  END
>  <Mol_ID> (360)
1924

>  <Formula> (360)
C30H30Cl2N4O4

>  <MolWeight> (360)
581.4896

>  <Item Name> (360)
Nutlin-3a

>  <Catalog Number> (360)
S8059

>  <Synonyms> (360)
(-)-Nutlin-3

>  <Target> (360)
Mdm2

>  <Form> (360)
Free Base

>  <URL> (360)
http://www.selleckchem.com/products/nutlin-3a.html

>  <CAS Number> (360)
675576-98-4

>  <ALogP> (360)
5.434

>  <HBA_Count> (360)
5

>  <HBD_Count> (360)
1

>  <Num_RotatableBonds> (360)
6

>  <Name> (360)
Nutlin-3a.cdx

$$$$
Nutlin-3b.cdx
csChFnd80/05221717522D

 40 44  0  0  0  0  0  0  0  0999 V2000
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Mdm2

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>  <Formula> (362)
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N/A

>  <Target> (362)
ALK

>  <Form> (362)
Free Base

>  <URL> (362)
http://www.selleckchem.com/products/pf-06463922.html

>  <CAS Number> (362)
1454846-35-5

>  <ALogP> (362)
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PF-06463922.cdx

$$$$
PX-478 2HCl.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (363)
1950

>  <Formula> (363)
C13H20Cl4N2O3

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394.1215

>  <Item Name> (363)
PX-478 2HCl

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S7612

>  <Synonyms> (363)
N/A

>  <Target> (363)
HIF

>  <Form> (363)
Dihydrochlorid

>  <URL> (363)
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>  <CAS Number> (363)
685898-44-6

>  <ALogP> (363)
-0.251

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>  <HBD_Count> (363)
1

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>  <Name> (363)
PX-478 2HCl.cdx

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/05221717522D

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>  <Mol_ID> (364)
1951

>  <Formula> (364)
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>  <MolWeight> (364)
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>  <Item Name> (364)
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>  <Synonyms> (364)
AXL1717

>  <Target> (364)
IGF-1R

>  <Form> (364)
Free Base

>  <URL> (364)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (364)
477-47-4

>  <ALogP> (364)
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7

>  <HBD_Count> (364)
1

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>  <Name> (364)
S7668-Picropodophyllin (PPP).cdx

$$$$
AT13148.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (365)
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Akt

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>  <CAS Number> (365)
1056901-62-2

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AT13148.cdx

$$$$
PND-1186 (VS-471).cdx
csChFnd80/05221717522D

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SR-2156

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FAK

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Free Base

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1061353-68-1

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PND-1186 (VS-471).cdx

$$$$
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>  <Target> (367)
HDAC

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Free Base

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910462-43-0

>  <ALogP> (367)
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4

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>  <Name> (367)
4SC-202.cdx

$$$$
LY2584702 tosylate.cdx
csChFnd80/05221717522D

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1988

>  <Formula> (368)
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>  <Item Name> (368)
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>  <Synonyms> (368)
N/A

>  <Target> (368)
S6 Kinase

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Tosylate

>  <URL> (368)
http://www.selleckchem.com/products/ly2584702-tosylate.html

>  <CAS Number> (368)
1082949-68-5

>  <ALogP> (368)
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4

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>  <Name> (368)
LY2584702 tosylate.cdx

$$$$
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (369)
1990

>  <Formula> (369)
C24H27FN6O4

>  <MolWeight> (369)
482.5073832

>  <Item Name> (369)
Dovitinib (TKI258) Lactate

>  <Catalog Number> (369)
S7765

>  <Synonyms> (369)
N/A

>  <Target> (369)
FLT3

>  <Form> (369)
Lactate

>  <URL> (369)
http://www.selleckchem.com/products/dovitinib-tki258-lactate.html

>  <CAS Number> (369)
915769-50-5

>  <ALogP> (369)
-1.646

>  <HBA_Count> (369)
3

>  <HBD_Count> (369)
4

>  <Num_RotatableBonds> (369)
3

>  <Name> (369)
Dovitinib Lactate.cdx

$$$$
CH5183284 (Debio 1347).cdx
csChFnd80/05221717522D

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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (370)
1994

>  <Formula> (370)
C20H16N6O

>  <MolWeight> (370)
356.38064

>  <Item Name> (370)
CH5183284 (Debio-1347)

>  <Catalog Number> (370)
S7665

>  <Synonyms> (370)
FF284

>  <Target> (370)
FGFR

>  <Form> (370)
Free Base

>  <URL> (370)
http://www.selleckchem.com/products/ch5183284-debio-1347.html

>  <CAS Number> (370)
1265229-25-1

>  <ALogP> (370)
3.199

>  <HBA_Count> (370)
3

>  <HBD_Count> (370)
3

>  <Num_RotatableBonds> (370)
3

>  <Name> (370)
CH5183284 (Debio 1347).cdx

$$$$
PF-2341066.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (371)
2009

>  <Formula> (371)
C21H22Cl2FN5O

>  <MolWeight> (371)
450.3366832

>  <Item Name> (371)
Crizotinib (PF-02341066)

>  <Catalog Number> (371)
S1068

>  <Synonyms> (371)
N/A

>  <Target> (371)
c-Met, ALK

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/PF-2341066.html

>  <CAS Number> (371)
877399-52-5, 877399-53-6 (acetate)

>  <ALogP> (371)
3.693

>  <HBA_Count> (371)
3

>  <HBD_Count> (371)
2

>  <Num_RotatableBonds> (371)
5

>  <Name> (371)
PF-2341066.cdx

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/05221717522D

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M  END
>  <Mol_ID> (372)
2010

>  <Formula> (372)
C24H30ClN7O2

>  <MolWeight> (372)
483.9937

>  <Item Name> (372)
PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (372)
S1116

>  <Synonyms> (372)
N/A

>  <Target> (372)
CDK

>  <Form> (372)
Hydrochloride

>  <URL> (372)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (372)
827022-32-2, 571190-30-2 (free base)

>  <ALogP> (372)
3.183

>  <HBA_Count> (372)
5

>  <HBD_Count> (372)
2

>  <Num_RotatableBonds> (372)
5

>  <Name> (372)
PD-0332991 hydrochloride.cdx

$$$$
SAR405838 (MI-773).cdx
csChFnd80/05221717522D

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Akt

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CB-839.cdx
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2026

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C26H24F3N7O3S

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CB-839

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>  <Target> (376)
Glutaminase

>  <Form> (376)
Free Base

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http://www.selleckchem.com/products/cb-839.html

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CB-839.cdx

$$$$
XL147.cdx
csChFnd80/05221717522D

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2041

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PI3K

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XL147.cdx

$$$$
AT7519 HCl.cdx
csChFnd80/05221717522D

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AT7519 HCl

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CDK

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Hydrochloride

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902135-91-5

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AT7519 HCl.cdx

$$$$
ARRY-614.cdx
csChFnd80/05221717522D

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 30 33  1  0  0  0  0
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M  END
>  <Mol_ID> (379)
2044

>  <Formula> (379)
C31H33FN6O3

>  <MolWeight> (379)
556.6305232

>  <Item Name> (379)
Pexmetinib (ARRY-614)

>  <Catalog Number> (379)
S7799

>  <Synonyms> (379)
N/A

>  <Target> (379)
p38 MAPK

>  <Form> (379)
Free Base

>  <URL> (379)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

>  <CAS Number> (379)
945614-12-0

>  <ALogP> (379)
6.271

>  <HBA_Count> (379)
4

>  <HBD_Count> (379)
3

>  <Num_RotatableBonds> (379)
9

>  <Name> (379)
ARRY-614.cdx

$$$$
Licochalcone A.cdx
csChFnd80/05221717522D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (380)
2054

>  <Formula> (380)
C21H22O4

>  <MolWeight> (380)
338.39698

>  <Item Name> (380)
Licochalcone A

>  <Catalog Number> (380)
S7828

>  <Synonyms> (380)
N/A

>  <Target> (380)
Estrogen/progestogen Receptor

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/licochalcone-a.html

>  <CAS Number> (380)
58749-22-7

>  <ALogP> (380)
4.667

>  <HBA_Count> (380)
2

>  <HBD_Count> (380)
2

>  <Num_RotatableBonds> (380)
6

>  <Name> (380)
Licochalcone A.cdx

$$$$
Endoxifen HCl.cdx
csChFnd80/05221717522D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 19  7  1  0  0  0  0
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M  END
>  <Mol_ID> (381)
2058

>  <Formula> (381)
C25H28ClNO2

>  <MolWeight> (381)
409.94832

>  <Item Name> (381)
Endoxifen HCl

>  <Catalog Number> (381)
S7839

>  <Synonyms> (381)
N/A

>  <Target> (381)
Estrogen/progestogen Receptor

>  <Form> (381)
Hydrochloride

>  <URL> (381)
http://www.selleckchem.com/products/endoxifen-hcl.html

>  <CAS Number> (381)
1032008-74-4

>  <ALogP> (381)
5.923

>  <HBA_Count> (381)
1

>  <HBD_Count> (381)
2

>  <Num_RotatableBonds> (381)
8

>  <Name> (381)
Endoxifen HCl.cdx

$$$$
BI-847325.cdx
csChFnd80/05221717522D

 35 38  0  0  0  0  0  0  0  0999 V2000
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Flavopiridol

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Alvocidib

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CDK

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free base

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146426-40-6

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$$$$
untitled.cdx
csChFnd80/05221717522D

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2177

>  <Formula> (399)
C21H46NO4P

>  <MolWeight> (399)
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>  <Item Name> (399)
Miltefosine (Hexadecylphosphocholine)

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S3056

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N/A

>  <Target> (399)
Akt

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Free Base

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http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

>  <CAS Number> (399)
58066-85-6

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untitled.cdx

$$$$
Tanshinone I.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (400)
2222

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C18H12O3

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>  <Target> (400)
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Free Base

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568-73-0

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Tanshinone I.cdx

$$$$
Limonin.cdx
csChFnd80/05221717522D

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Limonin.cdx

$$$$
Oridonin.cdx
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    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (402)
2233

>  <Formula> (402)
C20H28O6

>  <MolWeight> (402)
364.43272

>  <Item Name> (402)
Oridonin (Isodonol)

>  <Catalog Number> (402)
S2335

>  <Synonyms> (402)
Isodonol

>  <Target> (402)
Others

>  <Form> (402)
Free Base

>  <URL> (402)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

>  <CAS Number> (402)
28957-04-2

>  <ALogP> (402)
0.2

>  <HBA_Count> (402)
2

>  <HBD_Count> (402)
3

>  <Num_RotatableBonds> (402)
0

>  <Name> (402)
Oridonin.cdx

$$$$
Calcium levofolinate.cdx
csChFnd80/05221717522D

 35 36  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    4.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    2.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    2.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    7.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.0000    0.0000 Ca  0  2  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
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  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (403)
2248

>  <Formula> (403)
C20H21CaN7O7

>  <MolWeight> (403)
511.50144

>  <Item Name> (403)
Calcium levofolinate (Calcium Folinate)

>  <Catalog Number> (403)
S2588

>  <Synonyms> (403)
N/A

>  <Form> (403)
Calcium salt

>  <URL> (403)
http://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

>  <CAS Number> (403)
80433-71-2

>  <ALogP> (403)
-4.561

>  <HBA_Count> (403)
4

>  <HBD_Count> (403)
5

>  <Num_RotatableBonds> (403)
9

>  <Name> (403)
Calcium levofolinate.cdx

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/05221717522D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    7.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.1386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5196    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245    2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3269    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7269    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3244    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5335    0.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (404)
2279

>  <Formula> (404)
C18H19Na2O8P

>  <MolWeight> (404)
440.291961

>  <Item Name> (404)
Fosbretabulin (Combretastatin A4 Phosphate,

>  <Catalog Number> (404)
S7204

>  <Synonyms> (404)
N/A

>  <Target> (404)
Microtubule Associated

>  <Form> (404)
Disodium salt

>  <URL> (404)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (404)
168555-66-6

>  <ALogP> (404)
1.077

>  <HBA_Count> (404)
5

>  <HBD_Count> (404)
0

>  <Num_RotatableBonds> (404)
8

>  <Name> (404)
Fosbretabulin disodium (Combretastatin A-4 phosphate disodi

$$$$
Nedaplatin.cdx
csChFnd80/05221717522D

  8  6  0  0  0  0  0  0  0  0999 V2000
    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    3.4968    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    0.0697    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (405)
2305

>  <Formula> (405)
C2H2O3PtR2

>  <MolWeight> (405)
269.11348

>  <Item Name> (405)
Nedaplatin

>  <Catalog Number> (405)
S1826

>  <Synonyms> (405)
N/A

>  <Target> (405)
DNA/RNA Synthesis

>  <Form> (405)
Free Base

>  <URL> (405)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

>  <CAS Number> (405)
95734-82-0

>  <ALogP> (405)
1.142

>  <HBA_Count> (405)
3

>  <HBD_Count> (405)
0

>  <Num_RotatableBonds> (405)
0

>  <Name> (405)
Nedaplatin.cdx

$$$$
Mitomycin C.cdx
csChFnd80/05221717522D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9688    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4014    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    5.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    7.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    7.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    0.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1232    2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  1  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
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 20 22  1  1  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (406)
2336

>  <Formula> (406)
C15H18N4O5

>  <MolWeight> (406)
334.32722

>  <Item Name> (406)
Mitomycin C

>  <Catalog Number> (406)
S8146

>  <Synonyms> (406)
N/A
N/A
N/A

>  <Target> (406)
DNA/RNA Synthesis

>  <Form> (406)
Free Base

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

>  <CAS Number> (406)
50-07-7

>  <ALogP> (406)
-1.547

>  <HBA_Count> (406)
5

>  <HBD_Count> (406)
3

>  <Num_RotatableBonds> (406)
4

>  <Name> (406)
Mitomycin C.cdx

$$$$
Cucurbitacin B.cdx
csChFnd80/05221717522D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (407)
2351

>  <Formula> (407)
C32H46O8

>  <MolWeight> (407)
558.70284

>  <Item Name> (407)
Cucurbitacin B

>  <Catalog Number> (407)
S8165

>  <Synonyms> (407)
N/A

>  <Target> (407)
Microtubule Associated

>  <Form> (407)
Free Base

>  <URL> (407)
http://www.selleckchem.com/products/cucurbitacin-b.html

>  <CAS Number> (407)
6199-67-3

>  <ALogP> (407)
2.312

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2

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6

>  <Name> (407)
Cucurbitacin B.cdx

$$$$
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>  <Mol_ID> (408)
2379

>  <Formula> (408)
C38H40N10

>  <MolWeight> (408)
636.7912

>  <Item Name> (408)
NSC348884

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S8149

>  <Synonyms> (408)
N/A

>  <Target> (408)
p53

>  <Form> (408)
Free Base

>  <URL> (408)
http://www.selleckchem.com/products/nsc348884.html

>  <CAS Number> (408)
81624-55-7

>  <ALogP> (408)
7.572

>  <HBA_Count> (408)
4

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4

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11

>  <Name> (408)
NSC348884.cdx

$$$$
WZB117.cdx
csChFnd80/05221717522D

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>  <Mol_ID> (409)
2381

>  <Formula> (409)
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>  <MolWeight> (409)
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>  <Item Name> (409)
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>  <Target> (409)
GLUT1

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Free Base

>  <URL> (409)
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>  <CAS Number> (409)
1223397-11-2

>  <ALogP> (409)
4.415

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4

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2

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>  <Name> (409)
WZB117.cdx

$$$$
LTX-315.cdx
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Estrogen/progestogen Receptor

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Immunology & Inflammation 

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chrysazin, Antrapurol

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Danthron.cdx

$$$$
APTSTAT3-9R.cdx
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319321  1  0  0  0  0
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320322  2  0  0  0  0
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331340  1  0  0  0  0
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332334  1  0  0  0  0
334335  1  0  0  0  0
335336  1  0  0  0  0
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M  END
>  <Mol_ID> (419)
2452

>  <Formula> (419)
C223H330N80O51

>  <MolWeight> (419)
4947.5117

>  <Item Name> (419)
APTSTAT3-9R

>  <Catalog Number> (419)
S8197

>  <Synonyms> (419)
N/A

>  <Target> (419)
STAT

>  <Form> (419)
Free Base

>  <URL> (419)
http://www.selleckchem.com/products/aptstat3-9r.html

>  <CAS Number> (419)
C223H330N80O51

>  <ALogP> (419)
-24.945

>  <HBA_Count> (419)
45

>  <HBD_Count> (419)
74

>  <Num_RotatableBonds> (419)
170

>  <Name> (419)
APTSTAT3-9R.cdx

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/05221717522D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 12 15  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (420)
2493

>  <Formula> (420)
C13H12N2O3S

>  <MolWeight> (420)
276.31098

>  <Item Name> (420)
Sulfabenzamide

>  <Catalog Number> (420)
S4576

>  <Synonyms> (420)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (420)
Antifection

>  <Form> (420)
Free Base

>  <URL> (420)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (420)
127-71-9

>  <ALogP> (420)
1.442

>  <HBA_Count> (420)
3

>  <HBD_Count> (420)
2

>  <Num_RotatableBonds> (420)
3

>  <Name> (420)
S4576 Sulfabenzamide.cdx

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/05221717522D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (421)
2577

>  <Formula> (421)
C9H5ClINO

>  <MolWeight> (421)
305.49957

>  <Item Name> (421)
Clioquinol

>  <Catalog Number> (421)
S4601

>  <Synonyms> (421)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (421)
Antifection

>  <Form> (421)
Free Base

>  <URL> (421)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (421)
130-26-7

>  <ALogP> (421)
3.016

>  <HBA_Count> (421)
1

>  <HBD_Count> (421)
1

>  <Num_RotatableBonds> (421)
0

>  <Name> (421)
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx

$$$$
S4690 Vitamin E.cdx
csChFnd80/05221717522D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  6 11  1  0  0  0  0
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 11 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  6  0  0  0
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 21 22  1  0  0  0  0
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 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (422)
2586

>  <Formula> (422)
C29H50O2

>  <MolWeight> (422)
430.7061

>  <Item Name> (422)
Vitamin E

>  <Catalog Number> (422)
S4686

>  <Synonyms> (422)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (422)
COX,VEGFR

>  <Form> (422)
Free Base

>  <URL> (422)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (422)
59-02-9

>  <ALogP> (422)
10.44

>  <HBA_Count> (422)
1

>  <HBD_Count> (422)
1

>  <Num_RotatableBonds> (422)
12

>  <Name> (422)
S4690 Vitamin E.cdx

$$$$
