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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 11 16  2  0  0  0  0
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  9 18  2  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C13H13N3O3

>  <MolWeight> (5)
259.26062

>  <Item Name> (5)
Lenalidomide (CC-5013)

>  <Catalog Number> (5)
S1029

>  <Synonyms> (5)
CC-5013

>  <Target> (5)
TNF-alpha

>  <Form> (5)
Free Base

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

>  <CAS Number> (5)
191732-72-6

>  <ALogP> (5)
-0.515

>  <HBA_Count> (5)
3

>  <HBD_Count> (5)
2

>  <Num_RotatableBonds> (5)
1

>  <Name> (5)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/09011709592D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0589    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C21H23N3O2

>  <MolWeight> (6)
349.42622

>  <Item Name> (6)
Panobinostat (LBH589)

>  <Catalog Number> (6)
S1030

>  <Synonyms> (6)
N/A

>  <Target> (6)
HDAC

>  <Form> (6)
Free Base

>  <URL> (6)
http://www.selleckchem.com/products/LBH-589.html

>  <CAS Number> (6)
404950-80-7

>  <ALogP> (6)
3.194

>  <HBA_Count> (6)
1

>  <HBD_Count> (6)
3

>  <Num_RotatableBonds> (6)
7

>  <Name> (6)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/09011709592D

 39 43  0  0  0  0  0  0  0  0999 V2000
   10.8610    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7023    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C28H22F3N7O

>  <MolWeight> (7)
529.5157896

>  <Item Name> (7)
Nilotinib (AMN-107)

>  <Catalog Number> (7)
S1033

>  <Synonyms> (7)
Tasigna

>  <Target> (7)
Bcr-Abl

>  <Form> (7)
Free Base

>  <URL> (7)
http://www.selleckchem.com/products/Nilotinib.html

>  <CAS Number> (7)
641571-10-0

>  <ALogP> (7)
5.084

>  <HBA_Count> (7)
5

>  <HBD_Count> (7)
2

>  <Num_RotatableBonds> (7)
7

>  <Name> (7)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/09011709592D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0579    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C16H14F3IN2O4

>  <MolWeight> (8)
482.1930396

>  <Item Name> (8)
PD0325901

>  <Catalog Number> (8)
S1036

>  <Synonyms> (8)
N/A

>  <Target> (8)
MEK

>  <Form> (8)
Free Base

>  <URL> (8)
http://www.selleckchem.com/products/PD-0325901.html

>  <CAS Number> (8)
391210-10-9

>  <ALogP> (8)
2.578

>  <HBA_Count> (8)
2

>  <HBD_Count> (8)
4

>  <Num_RotatableBonds> (8)
7

>  <Name> (8)
untitled.cdx

$$$$
Trichostatin A.cdx
csChFnd80/09011709592D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (9)
9

>  <Formula> (9)
C17H22N2O3

>  <MolWeight> (9)
302.36818

>  <Item Name> (9)
Trichostatin A (TSA)

>  <Catalog Number> (9)
S1045

>  <Synonyms> (9)
TSA

>  <Target> (9)
HDAC

>  <Form> (9)
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>  <URL> (9)
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p38 MAPK

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152121-47-6

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Akt

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c-Met

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HDAC

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PARP

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N/A

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ATM

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587871-26-9

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$$$$
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M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C53H83NO14

>  <MolWeight> (31)
958.22442

>  <Item Name> (31)
Everolimus (RAD001)

>  <Catalog Number> (31)
S1120

>  <Synonyms> (31)
Certican, Zortress, Afinitor

>  <Target> (31)
mTOR

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/Everolimus(RAD001).html

>  <CAS Number> (31)
159351-69-6

>  <ALogP> (31)
6.164

>  <HBA_Count> (31)
11

>  <HBD_Count> (31)
2

>  <Num_RotatableBonds> (31)
9

>  <Name> (31)
Everolimus.cdx

$$$$
SRT1720.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C25H24ClN7OS

>  <MolWeight> (32)
506.02236

>  <Item Name> (32)
SRT1720 HCl

>  <Catalog Number> (32)
S1129

>  <Synonyms> (32)
N/A

>  <Target> (32)
Sirtuin

>  <Form> (32)
Hydrochloride

>  <URL> (32)
http://www.selleckchem.com/products/SRT1720.html

>  <CAS Number> (32)
1001645-58-4

>  <ALogP> (32)
3.018

>  <HBA_Count> (32)
4

>  <HBD_Count> (32)
2

>  <Num_RotatableBonds> (32)
5

>  <Name> (32)
SRT1720.cdx

$$$$
untitled.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C31H43N3O8

>  <MolWeight> (33)
585.68842

>  <Item Name> (33)
17-AAG (Tanespimycin)

>  <Catalog Number> (33)
S1141

>  <Synonyms> (33)
N/A

>  <Target> (33)
HSP

>  <Form> (33)
Free Base

>  <URL> (33)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (33)
75747-14-7

>  <ALogP> (33)
2.524

>  <HBA_Count> (33)
7

>  <HBD_Count> (33)
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EGFR

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1213269-23-8

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Telomerase

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M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C17H19N5

>  <MolWeight> (42)
293.36626

>  <Item Name> (42)
Anastrozole

>  <Catalog Number> (42)
S1188

>  <Synonyms> (42)
Arimidex

>  <Target> (42)
Aromatase

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/Anastrozole.html

>  <CAS Number> (42)
120511-73-1

>  <ALogP> (42)
2.965

>  <HBA_Count> (42)
2

>  <HBD_Count> (42)
0

>  <Num_RotatableBonds> (42)
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>  <Name> (42)
Anastrozole.cdx

$$$$
Aprepitant.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C23H21F7N4O3

>  <MolWeight> (43)
534.4266624

>  <Item Name> (43)
Aprepitant (MK-0869)

>  <Catalog Number> (43)
S1189

>  <Synonyms> (43)
MK-0869, MK-869, L-754030, Emend

>  <Target> (43)
Substance P

>  <Form> (43)
Free Base

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

>  <CAS Number> (43)
170729-80-3

>  <ALogP> (43)
4.635

>  <HBA_Count> (43)
4

>  <HBD_Count> (43)
2

>  <Num_RotatableBonds> (43)
8

>  <Name> (43)
Aprepitant.cdx

$$$$
Fulvestrant.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C32H47F5O3S

>  <MolWeight> (44)
606.770796

>  <Item Name> (44)
Fulvestrant (Faslodex)

>  <Catalog Number> (44)
S1191

>  <Synonyms> (44)
N/A

>  <Target> (44)
Estrogen/progestogen Receptor

>  <Form> (44)
Free Base

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

>  <CAS Number> (44)
129453-61-8

>  <ALogP> (44)
8.437

>  <HBA_Count> (44)
1

>  <HBD_Count> (44)
2

>  <Num_RotatableBonds> (44)
15

>  <Name> (44)
Fulvestrant.cdx

$$$$
Exemestane.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C20H24O2

>  <MolWeight> (45)
296.40336

>  <Item Name> (45)
Exemestane

>  <Catalog Number> (45)
S1196

>  <Synonyms> (45)
Aromasin

>  <Target> (45)
Aromatase

>  <Form> (45)
Free Base

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

>  <CAS Number> (45)
107868-30-4

>  <ALogP> (45)
3.606

>  <HBA_Count> (45)
2

>  <HBD_Count> (45)
0

>  <Num_RotatableBonds> (45)
0

>  <Name> (45)
Exemestane.cdx

$$$$
Irinotecan.cdx
csChFnd80/09011709592D

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    7.3252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  1 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 13  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 25  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
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 30 34  1  0  0  0  0
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M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C33H38N4O6

>  <MolWeight> (46)
586.67802

>  <Item Name> (46)
Irinotecan

>  <Catalog Number> (46)
S1198

>  <Synonyms> (46)
Camptosar, Campto

>  <Target> (46)
Topoisomerase

>  <Form> (46)
Free Base

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

>  <CAS Number> (46)
97682-44-5

>  <ALogP> (46)
3.686

>  <HBA_Count> (46)
6

>  <HBD_Count> (46)
0

>  <Num_RotatableBonds> (46)
5

>  <Name> (46)
Irinotecan.cdx

$$$$
Dutasteride.cdx
csChFnd80/09011709592D

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  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  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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 27 22  1  0  0  0  0
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 28 31  1  0  0  0  0
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 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
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 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C27H30F6N2O2

>  <MolWeight> (47)
528.5297192

>  <Item Name> (47)
Dutasteride

>  <Catalog Number> (47)
S1202

>  <Synonyms> (47)
Avodart

>  <Target> (47)
5-alpha Reductase

>  <Form> (47)
Free Base

>  <URL> (47)
http://www.selleckchem.com/products/Dutasteride.html

>  <CAS Number> (47)
164656-23-9

>  <ALogP> (47)
5.703

>  <HBA_Count> (47)
2

>  <HBD_Count> (47)
2

>  <Num_RotatableBonds> (47)
4

>  <Name> (47)
Dutasteride.cdx

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/09011709592D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    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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 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C20H22N8O5

>  <MolWeight> (48)
454.43928

>  <Item Name> (48)
Abitrexate (Methotrexate)

>  <Catalog Number> (48)
S1210

>  <Synonyms> (48)
Methotrexate, Rheumatrex, Trexall

>  <Target> (48)
DHFR

>  <Form> (48)
Free Base

>  <URL> (48)
http://www.selleckchem.com/products/Abitrexate.html

>  <CAS Number> (48)
59-05-2

>  <ALogP> (48)
0.114

>  <HBA_Count> (48)
7

>  <HBD_Count> (48)
3

>  <Num_RotatableBonds> (48)
9

>  <Name> (48)
Abitrexate (Methotrexate).cdx

$$$$
2-Methoxyestradiol.cdx
csChFnd80/09011709592D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (49)
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>  <Formula> (49)
C19H26O3

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2-Methoxyestradiol

>  <Catalog Number> (49)
S1233

>  <Synonyms> (49)
2-ME2

>  <Target> (49)
HIF

>  <Form> (49)
Free Base

>  <URL> (49)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (49)
362-07-2

>  <ALogP> (49)
3.821

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2-Methoxyestradiol.cdx

$$$$
Letrozole.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (50)
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>  <Formula> (50)
C17H11N5

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Letrozole

>  <Catalog Number> (50)
S1235

>  <Synonyms> (50)
Femara, Piroxicam

>  <Target> (50)
Aromatase

>  <Form> (50)
Free Base

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

>  <CAS Number> (50)
112809-51-5

>  <ALogP> (50)
2.749

>  <HBA_Count> (50)
2

>  <HBD_Count> (50)
0

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3

>  <Name> (50)
Letrozole.cdx

$$$$
MDV3100.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (51)
51

>  <Formula> (51)
C21H16F4N4O2S

>  <MolWeight> (51)
464.4359528

>  <Item Name> (51)
MDV3100 (Enzalutamide)

>  <Catalog Number> (51)
S1250

>  <Synonyms> (51)
N/A

>  <Target> (51)
Androgen Receptor, P450

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/MDV3100.html

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915087-33-1

>  <ALogP> (51)
4.954

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2

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1

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>  <Name> (51)
MDV3100.cdx

$$$$
Ramelteon.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (52)
52

>  <Formula> (52)
C16H21NO2

>  <MolWeight> (52)
259.34344

>  <Item Name> (52)
Ramelteon (TAK-375)

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S1259

>  <Synonyms> (52)
Rozerem, TAK-375

>  <Target> (52)
MT Receptor

>  <Form> (52)
Free Base

>  <URL> (52)
http://www.selleckchem.com/products/Ramelteon.html

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196597-26-9

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2.826

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2

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1

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>  <Name> (52)
Ramelteon.cdx

$$$$
s4261.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (53)
53

>  <Formula> (53)
C18H18ClMnN2O4

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>  <Item Name> (53)
EUK 134

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S4261

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N/A

>  <Target> (53)
Beta Amyloid

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Complex

>  <URL> (53)
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81065-76-1

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s4261.cdx

$$$$
Cinacalcet Hydrochloride.cdx
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>  <Mol_ID> (54)
54

>  <Formula> (54)
C22H23ClF3N

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>  <Item Name> (54)
AMG-073 HCl (Cinacalcet hydrochloride)

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S1260

>  <Synonyms> (54)
Mimpara, Sensipar

>  <Target> (54)
CaSR

>  <Form> (54)
Hydrochloride

>  <URL> (54)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

>  <CAS Number> (54)
364782-34-3

>  <ALogP> (54)
6.338

>  <HBA_Count> (54)
0

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Cinacalcet Hydrochloride.cdx

$$$$
Celecoxib.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (55)
55

>  <Formula> (55)
C17H14F3N3O2S

>  <MolWeight> (55)
381.3721696

>  <Item Name> (55)
Celecoxib

>  <Catalog Number> (55)
S1261

>  <Synonyms> (55)
Celebrex, Celebra

>  <Target> (55)
COX

>  <Form> (55)
Free Base

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

>  <CAS Number> (55)
169590-42-5

>  <ALogP> (55)
4.428

>  <HBA_Count> (55)
3

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1

>  <Num_RotatableBonds> (55)
4

>  <Name> (55)
Celecoxib.cdx

$$$$
PLX-4032.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (56)
56

>  <Formula> (56)
C23H18ClF2N3O3S

>  <MolWeight> (56)
489.9221264

>  <Item Name> (56)
Vemurafenib (PLX4032, RG7204)

>  <Catalog Number> (56)
S1267

>  <Synonyms> (56)
RG7204

>  <Target> (56)
Raf

>  <Form> (56)
Free Base

>  <URL> (56)
http://www.selleckchem.com/products/PLX-4032.html

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918504-65-1

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4.953

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4

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>  <Name> (56)
PLX-4032.cdx

$$$$
Aniracetam.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (57)
57

>  <Formula> (57)
C12H13NO3

>  <MolWeight> (57)
219.23652

>  <Item Name> (57)
Aniracetam

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S1281

>  <Synonyms> (57)
Draganon, Sarpul, Ampamet

>  <Target> (57)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (57)
Free Base

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

>  <CAS Number> (57)
72432-10-1

>  <ALogP> (57)
1.267

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>  <Name> (57)
Aniracetam.cdx

$$$$
Felodipine.cdx
csChFnd80/09011709592D

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M  END
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C18H19Cl2NO4

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Felodipine (Plendil)

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S1885

>  <Synonyms> (58)
Renedil, Feloday

>  <Target> (58)
NULL

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Free Base

>  <URL> (58)
http://www.selleckchem.com/products/Felodipine(Plendil).html

>  <CAS Number> (58)
72509-76-3

>  <ALogP> (58)
3.549

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1

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Felodipine.cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/09011709592D

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59

>  <Formula> (59)
C24H25FNNaO4

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433.4477732

>  <Item Name> (59)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (59)
S1909

>  <Synonyms> (59)
Vastin

>  <Target> (59)
HMG-CoA Reductase

>  <Form> (59)
Sodium

>  <URL> (59)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (59)
93957-55-2

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2.77

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0

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FLUVASTATIN SODIUM.cdx

$$$$
ki16425.cdx
csChFnd80/09011709592D

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60

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C23H23ClN2O5S

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Ki16425

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S1315

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N/A

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LPA Receptor

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Free Base

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355025-24-0

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5.043

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5

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ki16425.cdx

$$$$
Costunolide.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (61)
61

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C15H20O2

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232.3181

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Costunolide

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N/A

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Telomerase

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Free Base

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553-21-9

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2

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Costunolide.cdx

$$$$
Doxazosin mesylate.cdx
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Doxazosin mesylate

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S1324

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Cardura, Carduran

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Adrenergic Receptor

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>  <Mol_ID> (67)
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Loratadine

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Alavert, Claritin

>  <Target> (67)
Histamine Receptor

>  <Form> (67)
Free Base

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

>  <CAS Number> (67)
79794-75-5

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5

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Loratadine(Alavert, Claritin).cdx

$$$$
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csChFnd80/09011709592D

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>  <Mol_ID> (68)
68

>  <Formula> (68)
C21H24NNaO8S

>  <MolWeight> (68)
473.47193

>  <Item Name> (68)
Rigosertib (ON-01910)

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S1362

>  <Synonyms> (68)
ON-01910

>  <Target> (68)
PLK

>  <Form> (68)
Sodium Salt

>  <URL> (68)
http://www.selleckchem.com/products/ON-01910.html

>  <CAS Number> (68)
1225497-78-8

>  <ALogP> (68)
0.632

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ON-01910.cdx

$$$$
BMS707035.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (69)
69

>  <Formula> (69)
C17H19FN4O5S

>  <MolWeight> (69)
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BMS-707035

>  <Catalog Number> (69)
S1366

>  <Synonyms> (69)
N/A

>  <Target> (69)
Integrase

>  <Form> (69)
Free Base

>  <URL> (69)
http://www.selleckchem.com/products/BMS-707035.html

>  <CAS Number> (69)
729607-74-3

>  <ALogP> (69)
0.385

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5

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2

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BMS707035.cdx

$$$$
Isotretinoin.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (70)
70

>  <Formula> (70)
C20H28O2

>  <MolWeight> (70)
300.43512

>  <Item Name> (70)
Isotretinoin

>  <Catalog Number> (70)
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>  <Synonyms> (70)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (70)
Hydroxylase

>  <Form> (70)
Free Base

>  <URL> (70)
http://www.selleckchem.com/products/Isotretinoin.html

>  <CAS Number> (70)
4759-48-2

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Isotretinoin.cdx

$$$$
Stavudine.cdx
csChFnd80/09011709592D

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71

>  <Formula> (71)
C10H12N2O4

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Zerit

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Reverse Transcriptase

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Free Base

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>  <Name> (71)
Stavudine.cdx

$$$$
S1130.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (72)
72

>  <Formula> (72)
C20H19BrN4O3

>  <MolWeight> (72)
443.29386

>  <Item Name> (72)
YM155 (Sepantronium Bromide)

>  <Catalog Number> (72)
S1130

>  <Synonyms> (72)
N/A

>  <Target> (72)
Survivin

>  <Form> (72)
Bromide

>  <URL> (72)
http://www.selleckchem.com/products/YM155.html

>  <CAS Number> (72)
781661-94-7

>  <ALogP> (72)
-0.733

>  <HBA_Count> (72)
5

>  <HBD_Count> (72)
0

>  <Num_RotatableBonds> (72)
5

>  <Name> (72)
S1130.cdx

$$$$
Rolipram.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C16H21NO3

>  <MolWeight> (73)
275.34284

>  <Item Name> (73)
Rolipram

>  <Catalog Number> (73)
S1430

>  <Synonyms> (73)
N/A

>  <Target> (73)
PDE

>  <Form> (73)
Free Base

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

>  <CAS Number> (73)
61413-54-5

>  <ALogP> (73)
2.349

>  <HBA_Count> (73)
3

>  <HBD_Count> (73)
1

>  <Num_RotatableBonds> (73)
4

>  <Name> (73)
Rolipram.cdx

$$$$
Voriconazole.cdx
csChFnd80/09011709592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C16H14F3N5O

>  <MolWeight> (74)
349.3104696

>  <Item Name> (74)
Voriconazole

>  <Catalog Number> (74)
S1442

>  <Synonyms> (74)
Vfend

>  <Target> (74)
P450

>  <Form> (74)
Free Base

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

>  <CAS Number> (74)
137234-62-9

>  <ALogP> (74)
2.071

>  <HBA_Count> (74)
4

>  <HBD_Count> (74)
0

>  <Num_RotatableBonds> (74)
5

>  <Name> (74)
Voriconazole.cdx

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/09011709592D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C30H33ClN4O2

>  <MolWeight> (75)
517.06162

>  <Item Name> (75)
Ispinesib (SB-715992)

>  <Catalog Number> (75)
S1452

>  <Synonyms> (75)
N/A

>  <Target> (75)
Kinesin

>  <Form> (75)
Free Base

>  <URL> (75)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (75)
336113-53-2

>  <ALogP> (75)
5.259

>  <HBA_Count> (75)
3

>  <HBD_Count> (75)
1

>  <Num_RotatableBonds> (75)
9

>  <Name> (75)
Ispinesib, SB-715992.cdx

$$$$
SB207499.cdx
csChFnd80/09011709592D

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SEN0014196

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Sirtuin

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Free Base

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49843-98-3

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EX527.cdx

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CFTR

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$$$$
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TNF-alpha, COX

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ALVESCO (ciclesonide).cdx

$$$$
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ATM

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M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C26H21N3O2S

>  <MolWeight> (97)
439.52884

>  <Item Name> (97)
Tie2 kinase inhibitor

>  <Catalog Number> (97)
S1577

>  <Synonyms> (97)
N/A

>  <Target> (97)
Tie-2

>  <Form> (97)
Free Base

>  <URL> (97)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (97)
948557-43-5

>  <ALogP> (97)
4.57

>  <HBA_Count> (97)
4

>  <HBD_Count> (97)
1

>  <Num_RotatableBonds> (97)
5

>  <Name> (97)
Tie 2k inase inhibitor.cdx

$$$$
Candesartan.cdx
csChFnd80/09011709592D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C24H20N6O3

>  <MolWeight> (98)
440.454

>  <Item Name> (98)
Candesartan (Atacand)

>  <Catalog Number> (98)
S1578

>  <Synonyms> (98)
Atacand, Blopress, Amias, Ratacand

>  <Target> (98)
RAAS

>  <Form> (98)
Free Base

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

>  <CAS Number> (98)
139481-59-7

>  <ALogP> (98)
4.626

>  <HBA_Count> (98)
6

>  <HBD_Count> (98)
1

>  <Num_RotatableBonds> (98)
7

>  <Name> (98)
Candesartan.cdx

$$$$
Apixaban.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C25H25N5O4

>  <MolWeight> (99)
459.4971

>  <Item Name> (99)
Apixaban

>  <Catalog Number> (99)
S1593

>  <Synonyms> (99)
N/A

>  <Target> (99)
Factor Xa

>  <Form> (99)
Free Base

>  <URL> (99)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (99)
503612-47-3

>  <ALogP> (99)
2.865

>  <HBA_Count> (99)
5

>  <HBD_Count> (99)
1

>  <Num_RotatableBonds> (99)
5

>  <Name> (99)
Apixaban.cdx

$$$$
Semagacestat.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C19H27N3O4

>  <MolWeight> (100)
361.43538

>  <Item Name> (100)
Semagacestat (LY450139)

>  <Catalog Number> (100)
S1594

>  <Synonyms> (100)
LY-450139, LY450139

>  <Target> (100)
Gamma-secretase

>  <Form> (100)
Free Base

>  <URL> (100)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

>  <CAS Number> (100)
425386-60-3

>  <ALogP> (100)
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3

>  <HBD_Count> (100)
3

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>  <Name> (100)
Semagacestat.cdx

$$$$
Naproxen sodium.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (101)
101

>  <Formula> (101)
C14H13NaO3

>  <MolWeight> (101)
252.24099

>  <Item Name> (101)
Naproxen Sodium

>  <Catalog Number> (101)
S1626

>  <Synonyms> (101)
Anaprox, Naprelan

>  <Target> (101)
COX

>  <Form> (101)
Sodium Salt

>  <URL> (101)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

>  <CAS Number> (101)
26159-34-2

>  <ALogP> (101)
1.375

>  <HBA_Count> (101)
1

>  <HBD_Count> (101)
0

>  <Num_RotatableBonds> (101)
3

>  <Name> (101)
Naproxen sodium.cdx

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/09011709592D

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>  <Mol_ID> (102)
102

>  <Formula> (102)
C5H4N4O

>  <MolWeight> (102)
136.11146

>  <Item Name> (102)
Allopurinol (Zyloprim)

>  <Catalog Number> (102)
S1630

>  <Synonyms> (102)
Aloprim

>  <Target> (102)
Others

>  <Form> (102)
Free Base

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

>  <CAS Number> (102)
315-30-0

>  <ALogP> (102)
-2.125

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3

>  <HBD_Count> (102)
2

>  <Num_RotatableBonds> (102)
0

>  <Name> (102)
ALLOPURINOL (allopurinol).cdx

$$$$
AT101.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C32H34O10

>  <MolWeight> (103)
578.60636

>  <Item Name> (103)
AT101

>  <Catalog Number> (103)
S2812

>  <Synonyms> (103)
N/A

>  <Target> (103)
Bcl-2

>  <Form> (103)
acetic acid salt

>  <URL> (103)
http://www.selleckchem.com/products/at101.html

>  <CAS Number> (103)
866541-93-7

>  <ALogP> (103)
6.388

>  <HBA_Count> (103)
3

>  <HBD_Count> (103)
6

>  <Num_RotatableBonds> (103)
5

>  <Name> (103)
AT101.cdx

$$$$
DCC-2036.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (104)
104

>  <Formula> (104)
C30H28FN7O3

>  <MolWeight> (104)
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>  <Item Name> (104)
DCC-2036 (Rebastinib)

>  <Catalog Number> (104)
S2634

>  <Synonyms> (104)
N/A

>  <Target> (104)
Bcr-Abl

>  <Form> (104)
Free Base

>  <URL> (104)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (104)
1020172-07-9

>  <ALogP> (104)
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>  <HBA_Count> (104)
6

>  <HBD_Count> (104)
3

>  <Num_RotatableBonds> (104)
7

>  <Name> (104)
DCC-2036.cdx

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C33H30N4O2

>  <MolWeight> (105)
514.6169

>  <Item Name> (105)
Telmisartan (Micardis)

>  <Catalog Number> (105)
S1738

>  <Synonyms> (105)
Targit

>  <Target> (105)
RAAS

>  <Form> (105)
Free Base

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

>  <CAS Number> (105)
144701-48-4

>  <ALogP> (105)
7.799

>  <HBA_Count> (105)
3

>  <HBD_Count> (105)
0

>  <Num_RotatableBonds> (105)
7

>  <Name> (105)
MICARDIS (telmisartan).cdx

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/09011709592D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C13H23ClN4O3S

>  <MolWeight> (106)
350.86472

>  <Item Name> (106)
Ranitidine Hydrochloride

>  <Catalog Number> (106)
S1801

>  <Synonyms> (106)
Azantac

>  <Target> (106)
NULL

>  <Form> (106)
Hydrochloride

>  <URL> (106)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

>  <CAS Number> (106)
66357-59-3

>  <ALogP> (106)
1.421

>  <HBA_Count> (106)
1

>  <HBD_Count> (106)
2

>  <Num_RotatableBonds> (106)
10

>  <Name> (106)
RANITIDINE (ranitidine).cdx

$$$$
clemastine fumarate.cdx
csChFnd80/09011709592D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C25H30ClNO5

>  <MolWeight> (107)
459.9624

>  <Item Name> (107)
Clemastine Fumarate

>  <Catalog Number> (107)
S1847

>  <Synonyms> (107)
Tavist, Agasten

>  <Target> (107)
Histamine Receptor

>  <Form> (107)
Fumarate

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

>  <CAS Number> (107)
14976-57-9

>  <ALogP> (107)
1.81

>  <HBA_Count> (107)
3

>  <HBD_Count> (107)
0

>  <Num_RotatableBonds> (107)
8

>  <Name> (107)
clemastine fumarate.cdx

$$$$
untitled.cdx
csChFnd80/09011709592D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C23H23ClFNO5

>  <MolWeight> (108)
447.8838232

>  <Item Name> (108)
Elvitegravir (GS-9137)

>  <Catalog Number> (108)
S2001

>  <Synonyms> (108)
N/A

>  <Target> (108)
Integrase

>  <Form> (108)
Free Base

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

>  <CAS Number> (108)
697761-98-1

>  <ALogP> (108)
4.665

>  <HBA_Count> (108)
3

>  <HBD_Count> (108)
1

>  <Num_RotatableBonds> (108)
7

>  <Name> (108)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/09011709592D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C29H41F2N5O

>  <MolWeight> (109)
513.6655464

>  <Item Name> (109)
Maraviroc

>  <Catalog Number> (109)
S2003

>  <Synonyms> (109)
UK-427857, Celsentri

>  <Target> (109)
CCR5

>  <Form> (109)
Free Base

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

>  <CAS Number> (109)
376348-65-1

>  <ALogP> (109)
3.921

>  <HBA_Count> (109)
3

>  <HBD_Count> (109)
1

>  <Num_RotatableBonds> (109)
8

>  <Name> (109)
untitled.cdx

$$$$
Raltegravir.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C20H21FN6O5

>  <MolWeight> (110)
444.4163432

>  <Item Name> (110)
Raltegravir (MK-0518)

>  <Catalog Number> (110)
S2005

>  <Synonyms> (110)
Isentress

>  <Target> (110)
Integrase

>  <Form> (110)
Free Base

>  <URL> (110)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <CAS Number> (110)
518048-05-0

>  <ALogP> (110)
-0.291

>  <HBA_Count> (110)
7

>  <HBD_Count> (110)
3

>  <Num_RotatableBonds> (110)
6

>  <Name> (110)
Raltegravir.cdx

$$$$
pyrimethamine.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C12H13ClN4

>  <MolWeight> (111)
248.71142

>  <Item Name> (111)
Pyrimethamine

>  <Catalog Number> (111)
S2006

>  <Synonyms> (111)
Daraprim

>  <Target> (111)
NULL

>  <Form> (111)
Free Base

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

>  <CAS Number> (111)
58-14-0

>  <ALogP> (111)
2.75

>  <HBA_Count> (111)
2

>  <HBD_Count> (111)
2

>  <Num_RotatableBonds> (111)
2

>  <Name> (111)
pyrimethamine.cdx

$$$$
Naftopidil.cdx
csChFnd80/09011709592D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C24H28N2O3

>  <MolWeight> (112)
392.49072

>  <Item Name> (112)
Naftopidil (Flivas)

>  <Catalog Number> (112)
S2126

>  <Synonyms> (112)
KT-611, BM-15275

>  <Target> (112)
Adrenergic Receptor

>  <Form> (112)
Free Base

>  <URL> (112)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

>  <CAS Number> (112)
57149-07-2

>  <ALogP> (112)
3.962

>  <HBA_Count> (112)
2

>  <HBD_Count> (112)
1

>  <Num_RotatableBonds> (112)
7

>  <Name> (112)
Naftopidil.cdx

$$$$
GSK 1292263.cdx
csChFnd80/09011709592D

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Proteasome

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PLK

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Free Base

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GSK 461364.cdx

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Pim

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EGFR

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>  <URL> (120)
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Mubritinib.cdx
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M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C25H23F3N4O2

>  <MolWeight> (121)
468.4709296

>  <Item Name> (121)
Mubritinib (TAK 165)

>  <Catalog Number> (121)
S2216

>  <Synonyms> (121)
TAK 165, TAK165

>  <Target> (121)
HER2

>  <Form> (121)
Free Base

>  <URL> (121)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (121)
366017-09-6

>  <ALogP> (121)
5.844

>  <HBA_Count> (121)
5

>  <HBD_Count> (121)
0

>  <Num_RotatableBonds> (121)
11

>  <Name> (121)
Mubritinib.cdx

$$$$
irinotecan.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C33H45ClN4O9

>  <MolWeight> (122)
677.1848

>  <Item Name> (122)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (122)
S2217

>  <Synonyms> (122)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (122)
Topoisomerase

>  <Form> (122)
HCl & trihydrate

>  <URL> (122)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (122)
136572-09-3

>  <ALogP> (122)
3.446

>  <HBA_Count> (122)
6

>  <HBD_Count> (122)
0

>  <Num_RotatableBonds> (122)
5

>  <Name> (122)
irinotecan.cdx

$$$$
Apigenin.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C15H10O5

>  <MolWeight> (123)
270.2369

>  <Item Name> (123)
Apigenin

>  <Catalog Number> (123)
S2262

>  <Synonyms> (123)
N/A

>  <Target> (123)
P450

>  <Form> (123)
Free Base

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

>  <CAS Number> (123)
520-36-5

>  <ALogP> (123)
2.41

>  <HBA_Count> (123)
2

>  <HBD_Count> (123)
3

>  <Num_RotatableBonds> (123)
1

>  <Name> (123)
Apigenin.cdx

$$$$
PNU200577.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C22H31NO2

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N/A

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AChR

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Free Base

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207679-81-0

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VX 765.cdx
csChFnd80/09011709592D

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125

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C24H33ClN4O6

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Belnacasan (VX-765)

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S2228

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N/A

>  <Target> (125)
Caspase

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Free Base

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http://www.selleckchem.com/products/VX-765.html

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273404-37-8

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VX 765.cdx

$$$$
Bengenin.cdx
csChFnd80/09011709592D

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126

>  <Formula> (126)
C14H16O9

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>  <Item Name> (126)
Bergenin (Cuscutin)

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S2270

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Cuscutin

>  <Target> (126)
Others

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Free Base

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http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

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477-90-7

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Bengenin.cdx

$$$$
Cryptotanshinone.cdx
csChFnd80/09011709592D

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127

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STAT

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Free Base

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Cryptotanshinone.cdx

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/09011709592D

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Istin, Norvasc, Caduet

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Calcium Channel

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Free Base

>  <URL> (128)
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AMLODIPINE (amlodipine).cdx

$$$$
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>  <Mol_ID> (129)
129

>  <Formula> (129)
C21H25NO4

>  <MolWeight> (129)
355.4275

>  <Item Name> (129)
Rotundine

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S2437

>  <Synonyms> (129)
N/A

>  <Target> (129)
Dopamine Receptor

>  <Form> (129)
Free Base

>  <URL> (129)
http://www.selleckchem.com/products/rotundine.html

>  <CAS Number> (129)
483-14-7

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3.599

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Rotundine.cdx

$$$$
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csChFnd80/09011709592D

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130

>  <Formula> (130)
C15H20O3

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248.3175

>  <Item Name> (130)
Parthenolide ((-)-Parthenolide)

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S2341

>  <Synonyms> (130)
N/A

>  <Target> (130)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (130)
Free Base

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

>  <CAS Number> (130)
20554-84-1

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2.923

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0

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0

>  <Name> (130)
Parthenolide.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/09011709592D

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131

>  <Formula> (131)
C18H29ClN2O

>  <MolWeight> (131)
324.88866

>  <Item Name> (131)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (131)
S2454

>  <Synonyms> (131)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (131)
Sodium Channel

>  <Form> (131)
Hydrochloride

>  <URL> (131)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

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18010-40-7

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4.692

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1

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1

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5

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Bupivacaine hydrochloride.cdx

$$$$
LY 411575.cdx
csChFnd80/09011709592D

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C26H23F2N3O4

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>  <Item Name> (132)
LY411575

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S2714

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>  <Target> (132)
Gamma-secretase

>  <Form> (132)
Free Base

>  <URL> (132)
http://www.selleckchem.com/products/ly-411575.html

>  <CAS Number> (132)
209984-57-6

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LY 411575.cdx

$$$$
PCI-32765.cdx
csChFnd80/09011709592D

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FXR

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AChR

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di-quaternary-N bromide salt

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138

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C22H23N3O7S

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Rosiglitazone maleate

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S2505

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N/A

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PPAR

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Maleate

>  <URL> (137)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

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155141-29-0

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3.307

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Rosiglitazone maleate.cdx

$$$$
untitled.cdx
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139

>  <Formula> (138)
C19H18ClN3O5S

>  <MolWeight> (138)
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>  <Item Name> (138)
Rivaroxaban (Xarelto)

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S3002

>  <Synonyms> (138)
N/A

>  <Target> (138)
Factor Xa

>  <Form> (138)
Free Base

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

>  <CAS Number> (138)
366789-02-8

>  <ALogP> (138)
1.797

>  <HBA_Count> (138)
5

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1

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5

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untitled.cdx

$$$$
fty720.cdx
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>  <Mol_ID> (139)
140

>  <Formula> (139)
C19H34ClNO2

>  <MolWeight> (139)
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>  <Item Name> (139)
Fingolimod (FTY720) HCl

>  <Catalog Number> (139)
S5002

>  <Synonyms> (139)
Gilenia

>  <Target> (139)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (139)
Hydrochloride

>  <URL> (139)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (139)
4.58

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12

>  <Name> (139)
fty720.cdx

$$$$
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141

>  <Formula> (140)
C15H9FN2O3

>  <MolWeight> (140)
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>  <Item Name> (140)
PTC124 (Ataluren)

>  <Catalog Number> (140)
S6003

>  <Synonyms> (140)
N/A

>  <Target> (140)
CFTR

>  <Form> (140)
Free Base

>  <URL> (140)
http://www.selleckchem.com/products/PTC124.html

>  <CAS Number> (140)
775304-57-9

>  <ALogP> (140)
2.98

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4

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0

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>  <Name> (140)
untitled.cdx

$$$$
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M  END
>  <Mol_ID> (141)
142

>  <Formula> (141)
C32H36ClNO8

>  <MolWeight> (141)
598.08314

>  <Item Name> (141)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (141)
S1776

>  <Synonyms> (141)
Fareston, Acapodene

>  <Target> (141)
Estrogen/progestogen Receptor

>  <Form> (141)
Citrate

>  <URL> (141)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (141)
89778-27-8

>  <ALogP> (141)
1.945

>  <HBA_Count> (141)
4

>  <HBD_Count> (141)
0

>  <Num_RotatableBonds> (141)
14

>  <Name> (141)
Toremifene Citrate.cdx

$$$$
Trospium chloride.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (142)
143

>  <Formula> (142)
C25H30ClNO3

>  <MolWeight> (142)
427.9636

>  <Item Name> (142)
Trospium chloride (Sanctura)

>  <Catalog Number> (142)
S2549

>  <Synonyms> (142)
Sanctura

>  <Target> (142)
AChR

>  <Form> (142)
quaternary-N chloride salt

>  <URL> (142)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

>  <CAS Number> (142)
10405-02-4

>  <ALogP> (142)
-0.324

>  <HBA_Count> (142)
2

>  <HBD_Count> (142)
0

>  <Num_RotatableBonds> (142)
5

>  <Name> (142)
Trospium chloride.cdx

$$$$
GW3965 hydrochloride.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (143)
144

>  <Formula> (143)
C33H32Cl2F3NO3

>  <MolWeight> (143)
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>  <Item Name> (143)
GW3965 HCl

>  <Catalog Number> (143)
S2630

>  <Synonyms> (143)
GW-3965

>  <Target> (143)
Liver X Receptor

>  <Form> (143)
hydrochloride

>  <URL> (143)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (143)
405911-17-3

>  <ALogP> (143)
5.473

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>  <Name> (143)
GW3965 hydrochloride.cdx

$$$$
LY2157299.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (144)
145

>  <Formula> (144)
C22H19N5O

>  <MolWeight> (144)
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>  <Item Name> (144)
Galunisertib (LY2157299)

>  <Catalog Number> (144)
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>  <Synonyms> (144)
N/A

>  <Target> (144)
TGF-beta/Smad

>  <Form> (144)
Free Base

>  <URL> (144)
http://www.selleckchem.com/products/ly2157299.html

>  <CAS Number> (144)
700874-72-2

>  <ALogP> (144)
3.095

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>  <Name> (144)
LY2157299.cdx

$$$$
NPS-2143.cdx
csChFnd80/09011709592D

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GSK-3

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Free Base

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Apatinib.cdx
csChFnd80/09011709592D

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SB415286.cdx
csChFnd80/09011709592D

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264218-23-7

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SB415286.cdx

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Linagliptin.cdx
csChFnd80/09011709592D

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$$$$
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PDGFR

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670220-88-9

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CP868569.cdx

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PAC1.cdx
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>  <Catalog Number> (176)
S2738

>  <Synonyms> (176)
Procaspase activating compound 1

>  <Target> (176)
Caspase

>  <Form> (176)
Free Base

>  <URL> (176)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (176)
315183-21-2

>  <ALogP> (176)
3.331

>  <HBA_Count> (176)
2

>  <HBD_Count> (176)
2

>  <Num_RotatableBonds> (176)
8

>  <Name> (176)
PAC1.cdx

$$$$
Pramipexole.cdx
csChFnd80/09011709592D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (177)
178

>  <Formula> (177)
C10H17N3S

>  <MolWeight> (177)
211.32708

>  <Item Name> (177)
Pramipexole (Mirapex)

>  <Catalog Number> (177)
S2460

>  <Synonyms> (177)
Mirapexin, Sifrol

>  <Target> (177)
Dopamine Receptor

>  <Form> (177)
Free Base

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

>  <CAS Number> (177)
104632-26-0

>  <ALogP> (177)
1.383

>  <HBA_Count> (177)
1

>  <HBD_Count> (177)
2

>  <Num_RotatableBonds> (177)
3

>  <Name> (177)
Pramipexole.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/09011709592D

 58 59  0  0  0  0  0  0  0  0999 V2000
   23.4623    5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8829    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    4.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256   11.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353   10.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4374   10.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406   11.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6417   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406   13.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   14.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   14.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   13.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   16.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   13.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    8.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   12.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256    2.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353    1.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4374    1.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6417    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    7.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471    5.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    3.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 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 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 18 31  1  6  0  0  0
 21 32  1  1  0  0  0
 29 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
 43 56  1  6  0  0  0
 46 57  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (178)
179

>  <Formula> (178)
C42H52N4O12

>  <MolWeight> (178)
804.88188

>  <Item Name> (178)
Formoterol hemifumarate

>  <Catalog Number> (178)
S2020

>  <Synonyms> (178)
N/A

>  <Target> (178)
Adrenergic Receptor

>  <Form> (178)
Hemifumarate

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

>  <CAS Number> (178)
43229-80-7

>  <ALogP> (178)
-1.526

>  <HBA_Count> (178)
6

>  <HBD_Count> (178)
8

>  <Num_RotatableBonds> (178)
18

>  <Name> (178)
Formoterol fumarate.cdx

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/09011709592D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (179)
180

>  <Formula> (179)
C18H28N2O7

>  <MolWeight> (179)
384.42412

>  <Item Name> (179)
Enalaprilat dihydrate

>  <Catalog Number> (179)
S1657

>  <Synonyms> (179)
N/A

>  <Target> (179)
RAAS

>  <Form> (179)
Dihydrate

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

>  <CAS Number> (179)
84680-54-6

>  <ALogP> (179)
-1.53

>  <HBA_Count> (179)
3

>  <HBD_Count> (179)
1

>  <Num_RotatableBonds> (179)
8

>  <Name> (179)
ENALAPRILAT (enalaprilat).cdx

$$$$
Esomeprazole sodium.cdx
csChFnd80/09011709592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 15  1  0  0  0  0
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M  END
>  <Mol_ID> (180)
181

>  <Formula> (180)
C17H18N3NaO3S

>  <MolWeight> (180)
367.39789

>  <Item Name> (180)
Esomeprazole Sodium

>  <Catalog Number> (180)
S2233

>  <Synonyms> (180)
N/A

>  <Target> (180)
ATPase

>  <Form> (180)
Sodium salt

>  <URL> (180)
http://www.selleckchem.com/products/Esomeprazole-sodium-Nexium-I.V..html

>  <CAS Number> (180)
161796-78-7

>  <ALogP> (180)
3.008

>  <HBA_Count> (180)
5

>  <HBD_Count> (180)
0

>  <Num_RotatableBonds> (180)
5

>  <Name> (180)
Esomeprazole sodium.cdx

$$$$
Tolfenamic acid.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (181)
182

>  <Formula> (181)
C14H12ClNO2

>  <MolWeight> (181)
261.70358

>  <Item Name> (181)
Tolfenamic acid

>  <Catalog Number> (181)
S1959

>  <Synonyms> (181)
N/A

>  <Target> (181)
COX

>  <Form> (181)
Free Base

>  <URL> (181)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (181)
13710-19-5

>  <ALogP> (181)
4.16

>  <HBA_Count> (181)
1

>  <HBD_Count> (181)
1

>  <Num_RotatableBonds> (181)
3

>  <Name> (181)
Tolfenamic acid.cdx

$$$$
Tolvaptan.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (182)
183

>  <Formula> (182)
C26H25ClN2O3

>  <MolWeight> (182)
448.9413

>  <Item Name> (182)
Tolvaptan (OPC-41061)

>  <Catalog Number> (182)
S2593

>  <Synonyms> (182)
Samsca

>  <Target> (182)
Estrogen/progestogen Receptor

>  <Form> (182)
Free Base

>  <URL> (182)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

>  <CAS Number> (182)
150683-30-0

>  <ALogP> (182)
5.127

>  <HBA_Count> (182)
2

>  <HBD_Count> (182)
2

>  <Num_RotatableBonds> (182)
3

>  <Name> (182)
Tolvaptan.cdx

$$$$
Gliclazide.cdx
csChFnd80/09011709592D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (183)
184

>  <Formula> (183)
C15H21N3O3S

>  <MolWeight> (183)
323.41054

>  <Item Name> (183)
Gliclazide (Diamicron)

>  <Catalog Number> (183)
S2601

>  <Synonyms> (183)
N/A

>  <Target> (183)
Potassium Channel

>  <Form> (183)
Free Base

>  <URL> (183)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (183)
21187-98-4

>  <ALogP> (183)
1.905

>  <HBA_Count> (183)
3

>  <HBD_Count> (183)
2

>  <Num_RotatableBonds> (183)
3

>  <Name> (183)
Gliclazide.cdx

$$$$
Captopril.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (184)
185

>  <Formula> (184)
C9H15NO3S

>  <MolWeight> (184)
217.2853

>  <Item Name> (184)
Captopril (Capoten)

>  <Catalog Number> (184)
S2051

>  <Synonyms> (184)
N/A

>  <Target> (184)
RAAS

>  <Form> (184)
Free Base

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

>  <CAS Number> (184)
62571-86-2

>  <ALogP> (184)
0.667

>  <HBA_Count> (184)
2

>  <HBD_Count> (184)
0

>  <Num_RotatableBonds> (184)
3

>  <Name> (184)
Captopril.cdx

$$$$
Cyproterone acetate.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (185)
186

>  <Formula> (185)
C24H29ClO4

>  <MolWeight> (185)
416.93766

>  <Item Name> (185)
Cyproterone acetate

>  <Catalog Number> (185)
S2042

>  <Synonyms> (185)
N/A

>  <Target> (185)
Androgen Receptor/P450

>  <Form> (185)
Free Base

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

>  <CAS Number> (185)
427-51-0

>  <ALogP> (185)
3.314

>  <HBA_Count> (185)
4

>  <HBD_Count> (185)
0

>  <Num_RotatableBonds> (185)
3

>  <Name> (185)
Cyproterone acetate.cdx

$$$$
Memantine HCl.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (186)
187

>  <Formula> (186)
C12H22ClN

>  <MolWeight> (186)
215.76278

>  <Item Name> (186)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (186)
S2043

>  <Synonyms> (186)
N/A

>  <Target> (186)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (186)
Hydrochloride

>  <URL> (186)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (186)
41100-52-1

>  <ALogP> (186)
2.289

>  <HBA_Count> (186)
0

>  <HBD_Count> (186)
1

>  <Num_RotatableBonds> (186)
0

>  <Name> (186)
Memantine HCl.cdx

$$$$

csChFnd80/09011709592D

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M  END
>  <Mol_ID> (187)
188

>  <Formula> (187)
C58H66O15S2

>  <MolWeight> (187)
1067.26564

>  <Item Name> (187)
TAK-875

>  <Catalog Number> (187)
S2637

>  <Synonyms> (187)
N/A

>  <Target> (187)
GPR

>  <Form> (187)
Hydrate

>  <URL> (187)
http://www.selleckchem.com/products/tak-875.html

>  <CAS Number> (187)
1374598-80-7

>  <ALogP> (187)
9.968

>  <HBA_Count> (187)
12

>  <HBD_Count> (187)
0

>  <Num_RotatableBonds> (187)
22

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/09011709592D

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>  <Mol_ID> (188)
189

>  <Formula> (188)
C20H20N4O3

>  <MolWeight> (188)
364.3978

>  <Item Name> (188)
Ganetespib (STA-9090)

>  <Catalog Number> (188)
S1159

>  <Synonyms> (188)
N/A

>  <Target> (188)
HSP

>  <Form> (188)
Free Base

>  <URL> (188)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

>  <CAS Number> (188)
888216-25-9

>  <ALogP> (188)
3.866

>  <HBA_Count> (188)
2

>  <HBD_Count> (188)
3

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3

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csChFnd80/09011709592D

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Tasocitinib

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JAK

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477600-75-2

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CP-690550.cdx

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/09011709592D

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Adenosine Receptor

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$$$$
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csChFnd80/09011709592D

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CETP

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Rimonabant.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (205)
206

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C18H24N2OS

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316.46096

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Tyrphostin AG 879 (AG 879)

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S2816

>  <Synonyms> (205)
N/A

>  <Target> (205)
HER2

>  <Form> (205)
Free Base

>  <URL> (205)
http://www.selleckchem.com/products/tyrphostin-ag-879-ag-879.html

>  <CAS Number> (205)
148741-30-4

>  <ALogP> (205)
4.565

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0

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4

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AG-879.cdx

$$$$
vildagliptin.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (206)
207

>  <Formula> (206)
C17H25N3O2

>  <MolWeight> (206)
303.3993

>  <Item Name> (206)
Vildagliptin (LAF-237)

>  <Catalog Number> (206)
S3033

>  <Synonyms> (206)
Galvus

>  <Target> (206)
DPP-4

>  <Form> (206)
Free Base

>  <URL> (206)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

>  <CAS Number> (206)
274901-16-5

>  <ALogP> (206)
0.179

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1

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1

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>  <Name> (206)
vildagliptin.cdx

$$$$
Daunomycin HCL.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (207)
208

>  <Formula> (207)
C27H30ClNO10

>  <MolWeight> (207)
563.9808

>  <Item Name> (207)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (207)
S3035

>  <Synonyms> (207)
N/A

>  <Target> (207)
Telomerase

>  <Form> (207)
Hydrochloride

>  <URL> (207)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (207)
23541-50-6

>  <ALogP> (207)
1.01

>  <HBA_Count> (207)
6

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4

>  <Num_RotatableBonds> (207)
4

>  <Name> (207)
Daunomycin HCL.cdx

$$$$
NVP-TAE226.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (208)
209

>  <Formula> (208)
C23H25ClN6O3

>  <MolWeight> (208)
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>  <Item Name> (208)
NVP-TAE226

>  <Catalog Number> (208)
S2820

>  <Synonyms> (208)
N/A

>  <Target> (208)
FAK

>  <Form> (208)
Free Base

>  <URL> (208)
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>  <CAS Number> (208)
761437-28-9

>  <ALogP> (208)
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>  <HBA_Count> (208)
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>  <Name> (208)
NVP-TAE226.cdx

$$$$
JNJ1661010.cdx
csChFnd80/09011709592D

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Lidocaine (Alphacaine)

>  <Catalog Number> (213)
S1357

>  <Synonyms> (213)
Alphacaine, Xylocaine, lignocaine

>  <Target> (213)
Histamine Receptor

>  <Form> (213)
Free Base

>  <URL> (213)
http://www.selleckchem.com/products/Lidocaine.html

>  <CAS Number> (213)
137-58-6

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2.626

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ALPHACAINE (lidocaine).cdx

$$$$
Tioxolone.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (214)
215

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C7H4O3S

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168.16986

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Tioxolone

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S2603

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N/A

>  <Target> (214)
Carbonic Anhydrase

>  <Form> (214)
Free Base

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

>  <CAS Number> (214)
4991-65-5

>  <ALogP> (214)
2.303

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2

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1

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0

>  <Name> (214)
Tioxolone.cdx

$$$$
ADX47273.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (215)
216

>  <Formula> (215)
C20H17F2N3O2

>  <MolWeight> (215)
369.3646864

>  <Item Name> (215)
ADX-47273

>  <Catalog Number> (215)
S2690

>  <Synonyms> (215)
N/A

>  <Target> (215)
GluR

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/adx-47273.html

>  <CAS Number> (215)
851881-60-2

>  <ALogP> (215)
3.577

>  <HBA_Count> (215)
4

>  <HBD_Count> (215)
0

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3

>  <Name> (215)
ADX47273.cdx

$$$$
TPCA-1.cdx
csChFnd80/09011709592D

 19 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (216)
217

>  <Formula> (216)
C12H10FN3O2S

>  <MolWeight> (216)
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TPCA-1

>  <Catalog Number> (216)
S2824

>  <Synonyms> (216)
N/A

>  <Target> (216)
IKK

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/tpca-1.html

>  <CAS Number> (216)
507475-17-4

>  <ALogP> (216)
1.544

>  <HBA_Count> (216)
2

>  <HBD_Count> (216)
3

>  <Num_RotatableBonds> (216)
3

>  <Name> (216)
TPCA-1.cdx

$$$$
Entacapone.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (217)
218

>  <Formula> (217)
C14H15N3O5

>  <MolWeight> (217)
305.286

>  <Item Name> (217)
Entacapone

>  <Catalog Number> (217)
S3147

>  <Synonyms> (217)
N/A

>  <Target> (217)
Histone Methyltransferase

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/entacapone.html

>  <CAS Number> (217)
130929-57-6

>  <ALogP> (217)
1.658

>  <HBA_Count> (217)
1

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2

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5

>  <Name> (217)
Entacapone.cdx

$$$$
Gliquidone.cdx
csChFnd80/09011709592D

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Gliquidone

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Glurenorm

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Potassium Channel

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Free Base

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

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33342-05-1

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Gliquidone.cdx

$$$$
Brinzolamide.cdx
csChFnd80/09011709592D

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220

>  <Formula> (219)
C12H21N3O5S3

>  <MolWeight> (219)
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>  <Item Name> (219)
Brinzolamide

>  <Catalog Number> (219)
S3178

>  <Synonyms> (219)
Azopt

>  <Target> (219)
Carbonic Anhydrase

>  <Form> (219)
Free Base

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

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138890-62-7

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-0.772

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Brinzolamide.cdx

$$$$
AZD 6482.cdx
csChFnd80/09011709592D

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221

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AZD6482

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S1462

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N/A

>  <Target> (220)
PI3K

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Free Base

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1173900-33-8

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AZD 6482.cdx

$$$$
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222

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Moclobemide (Ro 111163)

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N/A

>  <Target> (221)
MAO

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Free Base

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71320-77-9

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Moclobemide.cdx

$$$$
BML-190.cdx
csChFnd80/09011709592D

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223

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Indomethacin Morpholinylamide

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Cannabinoid Receptor

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Free Base

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2854-32-2

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BML-190.cdx

$$$$
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NOD1

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PPAR

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T0070907.cdx

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Forskolin.cdx
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cAMP

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P2 Receptor

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MRS 2578.cdx

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C19H19N3O2S

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GSK-742457

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5-HT Receptor

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607742-69-8

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SB 742457.cdx

$$$$
ZM306416.cdx
csChFnd80/09011709592D

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238

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C16H13ClFN3O2

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ZM 306416

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S2897

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N/A

>  <Target> (237)
VEGFR

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Free Base

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690206-97-4

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ZM306416.cdx

$$$$
Levosulpiride.cdx
csChFnd80/09011709592D

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239

>  <Formula> (238)
C15H23N3O4S

>  <MolWeight> (238)
341.42582

>  <Item Name> (238)
Levosulpiride (Levogastrol)

>  <Catalog Number> (238)
S2104

>  <Synonyms> (238)
N/A

>  <Target> (238)
Dopamine Receptor

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

>  <CAS Number> (238)
23672-07-3

>  <ALogP> (238)
0.704

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>  <Name> (238)
Levosulpiride.cdx

$$$$
Trimebutine.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (239)
240

>  <Formula> (239)
C22H29NO5

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>  <Item Name> (239)
Trimebutine

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S2085

>  <Synonyms> (239)
N/A

>  <Target> (239)
Opioid Receptor

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/trimebutine.html

>  <CAS Number> (239)
39133-31-8

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>  <Name> (239)
Trimebutine.cdx

$$$$
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csChFnd80/09011709592D

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241

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C20H24ClNO4

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>  <Item Name> (240)
Naltrexone HCl

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S2103

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>  <Target> (240)
Opioid Receptor

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HCl

>  <URL> (240)
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Naltrexone hydrochloride.cdx

$$$$
GW9662.cdx
csChFnd80/09011709592D

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Icotinib

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S2922

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BPI-2009H

>  <Target> (249)
EGFR

>  <Form> (249)
Free Base

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

>  <CAS Number> (249)
610798-31-7

>  <ALogP> (249)
4.128

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icotinib.cdx

$$$$
Fluvoxamine maleate.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (250)
251

>  <Formula> (250)
C19H25F3N2O6

>  <MolWeight> (250)
434.4068096

>  <Item Name> (250)
Fluvoxamine maleate

>  <Catalog Number> (250)
S1336

>  <Synonyms> (250)
Luvox

>  <Target> (250)
5-HT Receptor

>  <Form> (250)
Maleate

>  <URL> (250)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

>  <CAS Number> (250)
61718-82-9

>  <ALogP> (250)
0.111

>  <HBA_Count> (250)
5

>  <HBD_Count> (250)
1

>  <Num_RotatableBonds> (250)
12

>  <Name> (250)
Fluvoxamine maleate.cdx

$$$$
Oxcarbazepine.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (251)
252

>  <Formula> (251)
C15H12N2O2

>  <MolWeight> (251)
252.26798

>  <Item Name> (251)
Oxcarbazepine

>  <Catalog Number> (251)
S1391

>  <Synonyms> (251)
Trileptal

>  <Target> (251)
Sodium Channel

>  <Form> (251)
Free Base

>  <URL> (251)
http://www.selleckchem.com/products/Oxcarbazepine.html

>  <CAS Number> (251)
28721-07-5

>  <ALogP> (251)
2.131

>  <HBA_Count> (251)
2

>  <HBD_Count> (251)
1

>  <Num_RotatableBonds> (251)
0

>  <Name> (251)
Oxcarbazepine.cdx

$$$$
H-89.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (252)
253

>  <Formula> (252)
C20H22BrCl2N3O2S

>  <MolWeight> (252)
519.28258

>  <Item Name> (252)
H 89 2HCl

>  <Catalog Number> (252)
S1582

>  <Synonyms> (252)
N/A

>  <Target> (252)
S6 Kinase

>  <Form> (252)
Dihydrochloride

>  <URL> (252)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

>  <CAS Number> (252)
130964-39-5

>  <ALogP> (252)
3.665

>  <HBA_Count> (252)
3

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2

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8

>  <Name> (252)
H-89.cdx

$$$$
Linezolid.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (253)
254

>  <Formula> (253)
C23H23N7O5

>  <MolWeight> (253)
477.47262

>  <Item Name> (253)
Pralatrexate(Folotyn)

>  <Catalog Number> (253)
S1497

>  <Synonyms> (253)
Folotyn

>  <Target> (253)
DHFR

>  <Form> (253)
Free Base

>  <URL> (253)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (253)
146464-95-1

>  <ALogP> (253)
1.94

>  <HBA_Count> (253)
7

>  <HBD_Count> (253)
3

>  <Num_RotatableBonds> (253)
10

>  <Name> (253)
Linezolid.cdx

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (254)
255

>  <Formula> (254)
C19H29ClN2O4

>  <MolWeight> (254)
384.89756

>  <Item Name> (254)
Roxatidine acetate HCl

>  <Catalog Number> (254)
S1880

>  <Synonyms> (254)
N/A

>  <Target> (254)
Histamine Receptor

>  <Form> (254)
Hydrochloride

>  <URL> (254)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

>  <CAS Number> (254)
93793-83-0

>  <ALogP> (254)
2.148

>  <HBA_Count> (254)
4

>  <HBD_Count> (254)
1

>  <Num_RotatableBonds> (254)
10

>  <Name> (254)
Roxatidine acetate hydrochloride.cdx

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (255)
256

>  <Formula> (255)
C17H20N2O2

>  <MolWeight> (255)
284.3529

>  <Item Name> (255)
Tropicamide

>  <Catalog Number> (255)
S1913

>  <Synonyms> (255)
N/A

>  <Target> (255)
AChR

>  <Form> (255)
Free Base

>  <URL> (255)
http://www.selleckchem.com/products/tropicamide.html

>  <CAS Number> (255)
1508-75-4

>  <ALogP> (255)
1.432

>  <HBA_Count> (255)
2

>  <HBD_Count> (255)
1

>  <Num_RotatableBonds> (255)
6

>  <Name> (255)
MYDRIACYL (tropicamide).cdx

$$$$
Rebamipide.cdx
csChFnd80/09011709592D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (256)
257

>  <Formula> (256)
C19H15ClN2O4

>  <MolWeight> (256)
370.7864

>  <Item Name> (256)
Rebamipide

>  <Catalog Number> (256)
S2032

>  <Synonyms> (256)
N/A

>  <Target> (256)
Others

>  <Form> (256)
Free Base

>  <URL> (256)
http://www.selleckchem.com/products/rebamipide.html

>  <CAS Number> (256)
90098-04-7

>  <ALogP> (256)
2.606

>  <HBA_Count> (256)
3

>  <HBD_Count> (256)
2

>  <Num_RotatableBonds> (256)
5

>  <Name> (256)
Rebamipide.cdx

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/09011709592D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (257)
258

>  <Formula> (257)
C24H36O5

>  <MolWeight> (257)
404.53964

>  <Item Name> (257)
Lovastatin (Mevacor)

>  <Catalog Number> (257)
S2061

>  <Synonyms> (257)
N/A

>  <Target> (257)
HMG-CoA Reductase

>  <Form> (257)
Free Base

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

>  <CAS Number> (257)
75330-75-5

>  <ALogP> (257)
4.218

>  <HBA_Count> (257)
4

>  <HBD_Count> (257)
1

>  <Num_RotatableBonds> (257)
7

>  <Name> (257)
ADENOSINE (adenosine).cdx

$$$$
Lafutidine.cdx
csChFnd80/09011709592D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (258)
259

>  <Formula> (258)
C22H29N3O4S

>  <MolWeight> (258)
431.54836

>  <Item Name> (258)
Lafutidine

>  <Catalog Number> (258)
S2065

>  <Synonyms> (258)
N/A

>  <Target> (258)
Histamine Receptor

>  <Form> (258)
Free Base

>  <URL> (258)
http://www.selleckchem.com/products/lafutidine.html

>  <CAS Number> (258)
118288-08-7

>  <ALogP> (258)
1.987

>  <HBA_Count> (258)
5

>  <HBD_Count> (258)
1

>  <Num_RotatableBonds> (258)
11

>  <Name> (258)
Lafutidine.cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (259)
260

>  <Formula> (259)
C66H68CaF2N4O10

>  <MolWeight> (259)
1155.3417264

>  <Item Name> (259)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (259)
S2077

>  <Synonyms> (259)
N/A

>  <Target> (259)
HMG-CoA Reductase

>  <Form> (259)
Calcium

>  <URL> (259)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (259)
134523-03-8

>  <ALogP> (259)
8.163

>  <HBA_Count> (259)
2

>  <HBD_Count> (259)
6

>  <Num_RotatableBonds> (259)
24

>  <Name> (259)
Atorvastatin calcium.cdx

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (260)
261

>  <Formula> (260)
C13H17ClN2

>  <MolWeight> (260)
236.74048

>  <Item Name> (260)
Dexmedetomidine HCl (Precedex)

>  <Catalog Number> (260)
S2090

>  <Synonyms> (260)
N/A

>  <Target> (260)
Androgen Receptor

>  <Form> (260)
HCl

>  <URL> (260)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

>  <CAS Number> (260)
145108-58-3

>  <ALogP> (260)
3.378

>  <HBA_Count> (260)
1

>  <HBD_Count> (260)
1

>  <Num_RotatableBonds> (260)
2

>  <Name> (260)
Dexmedetomidine hydrochloride.cdx

$$$$
Rasagiline mesylate.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (261)
262

>  <Formula> (261)
C13H17NO3S

>  <MolWeight> (261)
267.34398

>  <Item Name> (261)
Rasagiline mesylate

>  <Catalog Number> (261)
S2102

>  <Synonyms> (261)
N/A

>  <Target> (261)
MAO

>  <Form> (261)
Mesylate

>  <URL> (261)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (261)
161735-79-1

>  <ALogP> (261)
2.705

>  <HBA_Count> (261)
0

>  <HBD_Count> (261)
1

>  <Num_RotatableBonds> (261)
2

>  <Name> (261)
Rasagiline mesylate.cdx

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/09011709592D

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 26 28  1  0  0  0  0
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 20 21  2  0  0  0  0
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M  END
>  <Mol_ID> (262)
263

>  <Formula> (262)
C19H19N3O6

>  <MolWeight> (262)
385.37066

>  <Item Name> (262)
Nilvadipine (ARC029)

>  <Catalog Number> (262)
S2721

>  <Synonyms> (262)
N/A

>  <Target> (262)
Calcium Channel

>  <Form> (262)
Free Base

>  <URL> (262)
http://www.selleckchem.com/products/nilvadipine-arc029.html

>  <CAS Number> (262)
75530-68-6

>  <ALogP> (262)
2.087

>  <HBA_Count> (262)
4

>  <HBD_Count> (262)
1

>  <Num_RotatableBonds> (262)
7

>  <Name> (262)
ARC029(Nilvadipine).cdx

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/09011709592D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 11 15  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (263)
264

>  <Formula> (263)
C11H6F3NO2S

>  <MolWeight> (263)
273.2310496

>  <Item Name> (263)
SMI-4a

>  <Catalog Number> (263)
S8005

>  <Synonyms> (263)
N/A

>  <Target> (263)
Pim

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/smi-4a.html

>  <CAS Number> (263)
438190-29-5

>  <ALogP> (263)
2.884

>  <HBA_Count> (263)
2

>  <HBD_Count> (263)
1

>  <Num_RotatableBonds> (263)
2

>  <Name> (263)
pim inhibitor I(SMI-4a).cdx

$$$$
VE-821.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (264)
265

>  <Formula> (264)
C18H16N4O3S

>  <MolWeight> (264)
368.40964

>  <Item Name> (264)
VE-821

>  <Catalog Number> (264)
S8007

>  <Synonyms> (264)
N/A

>  <Target> (264)
ATM/ATR

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/ve-821.html

>  <CAS Number> (264)
1232410-49-9

>  <ALogP> (264)
2.007

>  <HBA_Count> (264)
5

>  <HBD_Count> (264)
2

>  <Num_RotatableBonds> (264)
4

>  <Name> (264)
VE-821.cdx

$$$$
Apoptosis Activator II.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (265)
266

>  <Formula> (265)
C15H9Cl2NO2

>  <MolWeight> (265)
306.14346

>  <Item Name> (265)
Apoptosis Activator 2

>  <Catalog Number> (265)
S2927

>  <Synonyms> (265)
N/A

>  <Target> (265)
Caspase

>  <Form> (265)
Free Base

>  <URL> (265)
http://www.selleckchem.com/products/apoptosis-activator-2.html

>  <CAS Number> (265)
79183-19-0

>  <ALogP> (265)
3.788

>  <HBA_Count> (265)
2

>  <HBD_Count> (265)
0

>  <Num_RotatableBonds> (265)
2

>  <Name> (265)
Apoptosis Activator II.cdx

$$$$
GNF-2.cdx
csChFnd80/09011709592D

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M  END
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267

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C18H13F3N4O2

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GNF-2

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S2899

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N/A

>  <Target> (266)
Bcr-Abl

>  <Form> (266)
Free Base

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

>  <CAS Number> (266)
778270-11-4

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5.209

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4

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2

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6

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GNF-2.cdx

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/09011709592D

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268

>  <Formula> (267)
C23H30ClN7O6

>  <MolWeight> (267)
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>  <Item Name> (267)
CGS 21680 HCl

>  <Catalog Number> (267)
S2153

>  <Synonyms> (267)
N/A

>  <Target> (267)
5-alpha Reductase

>  <Form> (267)
Hydrochloride

>  <URL> (267)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

>  <CAS Number> (267)
124431-80-7

>  <ALogP> (267)
0.911

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6

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5

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10

>  <Name> (267)
CGS-21680 hydrochloride.cdx

$$$$

csChFnd80/09011709592D

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>  <Mol_ID> (268)
269

>  <Formula> (268)
C22H23ClKN6O

>  <MolWeight> (268)
462.00892

>  <Item Name> (268)
Losartan potassium

>  <Catalog Number> (268)
S1359

>  <Synonyms> (268)
Cozaar

>  <Target> (268)
RAAS

>  <Form> (268)
Potassium salt

>  <URL> (268)
http://www.selleckchem.com/products/losartan-potassium.html

>  <CAS Number> (268)
124750-99-8

>  <ALogP> (268)
4.241

>  <HBA_Count> (268)
4

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2

>  <Num_RotatableBonds> (268)
8

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/09011709592D

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270

>  <Formula> (269)
C13H13ClN2O2

>  <MolWeight> (269)
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>  <Item Name> (269)
Ozagrel HCl

>  <Catalog Number> (269)
S2067

>  <Synonyms> (269)
N/A

>  <Target> (269)
P450 (e.g. CYP17)

>  <Form> (269)
HCl

>  <URL> (269)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

>  <CAS Number> (269)
78712-43-3

>  <ALogP> (269)
1.986

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2

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0

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>  <Name> (269)
Ozagrel hydrochloride.cdx

$$$$
OSI-906.cdx
csChFnd80/09011709592D

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IGF-1R

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PF-04708671.cdx

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PF-05208749 HCl

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Estrogen/progestin receptor

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Rac

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csChFnd80/09011709592D

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sertraline hydrochloride.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (284)
285

>  <Formula> (284)
C17H18Cl3N

>  <MolWeight> (284)
342.69052

>  <Item Name> (284)
Sertraline HCl

>  <Catalog Number> (284)
S4053

>  <Synonyms> (284)
N/A

>  <Target> (284)
5-HT Receptor

>  <Form> (284)
HCl

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

>  <CAS Number> (284)
79559-97-0

>  <ALogP> (284)
5.378

>  <HBA_Count> (284)
0

>  <HBD_Count> (284)
1

>  <Num_RotatableBonds> (284)
2

>  <Name> (284)
sertraline hydrochloride.cdx

$$$$
ABT-199.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (285)
286

>  <Formula> (285)
C45H50ClN7O7S

>  <MolWeight> (285)
868.4392

>  <Item Name> (285)
Venetoclax (ABT-199, GDC-0199)

>  <Catalog Number> (285)
S8048

>  <Synonyms> (285)
N/A

>  <Target> (285)
Bcl-2

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/abt-199.html

>  <CAS Number> (285)
1257044-40-8

>  <ALogP> (285)
7.94

>  <HBA_Count> (285)
6

>  <HBD_Count> (285)
3

>  <Num_RotatableBonds> (285)
13

>  <Name> (285)
ABT-199.cdx

$$$$
Birinapant (TL32711).cdx
csChFnd80/09011709592D

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287

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S7015

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N/A

>  <Target> (286)
Caspase

>  <Form> (286)
Free Base

>  <URL> (286)
http://www.selleckchem.com/products/birinapant-tl32711.html

>  <CAS Number> (286)
1260251-31-7

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3.08

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4

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Birinapant (TL32711).cdx

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/09011709592D

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>  <Formula> (287)
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>  <MolWeight> (287)
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Empagliflozin (BI10773)

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>  <Synonyms> (287)
N/A

>  <Target> (287)
SGLT

>  <Form> (287)
Free Base

>  <URL> (287)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

>  <CAS Number> (287)
864070-44-0

>  <ALogP> (287)
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>  <Name> (287)
Empagliflozin (BI10773).cdx

$$$$
(+)-JQ1.cdx
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(+)-JQ1

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BET

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Free Base

>  <URL> (288)
http://www.selleckchem.com/products/jq1.html

>  <CAS Number> (288)
1268524-70-4

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5

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0

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>  <Name> (288)
(+)-JQ1.cdx

$$$$
GSK J4 HCL.cdx
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290

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GSK J4 HCl

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N/A

>  <Target> (289)
Histone Demethylase

>  <Form> (289)
Hydrochloride

>  <URL> (289)
http://www.selleckchem.com/products/gsk-j4-hcl.html

>  <CAS Number> (289)
1373423-53-0(free base)

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>  <Name> (289)
GSK J4 HCL.cdx

$$$$
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csChFnd80/09011709592D

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STAT

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Free Base

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19983-44-9

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0.939

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0

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>  <Name> (290)
STATTIC.cdx

$$$$
Tariquidar.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (291)
292

>  <Formula> (291)
C38H38N4O6

>  <MolWeight> (291)
646.73152

>  <Item Name> (291)
Tariquidar

>  <Catalog Number> (291)
S8028

>  <Synonyms> (291)
N/A

>  <Target> (291)
P-gp

>  <Form> (291)
Free Base

>  <URL> (291)
http://www.selleckchem.com/products/tariquidar.html

>  <CAS Number> (291)
206873-63-4

>  <ALogP> (291)
5.573

>  <HBA_Count> (291)
7

>  <HBD_Count> (291)
2

>  <Num_RotatableBonds> (291)
11

>  <Name> (291)
Tariquidar.cdx

$$$$
Aminosalicylate sodium.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (292)
293

>  <Formula> (292)
C7H6NNaO3

>  <MolWeight> (292)
175.11721

>  <Item Name> (292)
Sodium 4-Aminosalicylate

>  <Catalog Number> (292)
S4073

>  <Synonyms> (292)
PAS Sodium

>  <Target> (292)
NF-¦ÊB

>  <Form> (292)
Sodium Salt

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

>  <CAS Number> (292)
133-10-8

>  <ALogP> (292)
-1.003

>  <HBA_Count> (292)
0

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2

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1

>  <Name> (292)
Aminosalicylate sodium.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (293)
294

>  <Formula> (293)
C16H22ClNO2

>  <MolWeight> (293)
295.80438

>  <Item Name> (293)
Propranolol HCl

>  <Catalog Number> (293)
S4076

>  <Synonyms> (293)
N/A

>  <Target> (293)
Adrenergic Receptor

>  <Form> (293)
Hydrochloride

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

>  <CAS Number> (293)
318-98-9

>  <ALogP> (293)
2.922

>  <HBA_Count> (293)
1

>  <HBD_Count> (293)
2

>  <Num_RotatableBonds> (293)
6

>  <Name> (293)
Propranolol HCl.cdx

$$$$
GW2580.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (294)
295

>  <Formula> (294)
C20H22N4O3

>  <MolWeight> (294)
366.41368

>  <Item Name> (294)
GW2580

>  <Catalog Number> (294)
S8042

>  <Synonyms> (294)
N/A

>  <Target> (294)
CSF-1R

>  <Form> (294)
Free Base

>  <URL> (294)
http://www.selleckchem.com/products/gw2580.html

>  <CAS Number> (294)
870483-87-7

>  <ALogP> (294)
3.127

>  <HBA_Count> (294)
5

>  <HBD_Count> (294)
2

>  <Num_RotatableBonds> (294)
7

>  <Name> (294)
GW2580.cdx

$$$$
Ticagrelor.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (295)
296

>  <Formula> (295)
C23H28F2N6O4S

>  <MolWeight> (295)
522.5680264

>  <Item Name> (295)
Ticagrelor

>  <Catalog Number> (295)
S4079

>  <Synonyms> (295)
AZD6140

>  <Target> (295)
P2 Receptor

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/ticagrelor.html

>  <CAS Number> (295)
274693-27-5

>  <ALogP> (295)
2.843

>  <HBA_Count> (295)
5

>  <HBD_Count> (295)
4

>  <Num_RotatableBonds> (295)
10

>  <Name> (295)
Ticagrelor.cdx

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/09011709592D

 19 21  0  0  0  0  0  0  0  0999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
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 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
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M  END
>  <Mol_ID> (296)
297

>  <Formula> (296)
C12H11N7

>  <MolWeight> (296)
253.26264

>  <Item Name> (296)
Triamterene

>  <Catalog Number> (296)
S4080

>  <Synonyms> (296)
N/A

>  <Target> (296)
Sodium Channel

>  <Form> (296)
Free Base

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

>  <CAS Number> (296)
396-01-0

>  <ALogP> (296)
1.017

>  <HBA_Count> (296)
4

>  <HBD_Count> (296)
3

>  <Num_RotatableBonds> (296)
1

>  <Name> (296)
DYRENIUM (triamterene).cdx

$$$$
Tolazoline HCl.cdx
csChFnd80/09011709592D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (297)
298

>  <Formula> (297)
C10H13ClN2

>  <MolWeight> (297)
196.67662

>  <Item Name> (297)
Tolazoline HCl

>  <Catalog Number> (297)
S4124

>  <Synonyms> (297)
N/A

>  <Target> (297)
Adrenergic Receptor

>  <Form> (297)
Hydrochloride

>  <URL> (297)
https://www.selleckchem.com/products/tolazoline-hcl.html

>  <CAS Number> (297)
59-97-2

>  <ALogP> (297)
1.533

>  <HBA_Count> (297)
1

>  <HBD_Count> (297)
1

>  <Num_RotatableBonds> (297)
2

>  <Name> (297)
Tolazoline HCl.cdx

$$$$
AMG-517.cdx
csChFnd80/09011709592D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    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> (298)
299

>  <Formula> (298)
C20H13F3N4O2S

>  <MolWeight> (298)
430.4030296

>  <Item Name> (298)
AMG-517

>  <Catalog Number> (298)
S7115

>  <Synonyms> (298)
N/A

>  <Target> (298)
TRPV

>  <Form> (298)
Free Base

>  <URL> (298)
https://www.selleckchem.com/products/amg-517.html

>  <CAS Number> (298)
659730-32-2

>  <ALogP> (298)
4.785

>  <HBA_Count> (298)
5

>  <HBD_Count> (298)
1

>  <Num_RotatableBonds> (298)
5

>  <Name> (298)
AMG-517.cdx

$$$$
Zebularine.cdx
csChFnd80/09011709592D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (299)
300

>  <Formula> (299)
C9H12N2O5

>  <MolWeight> (299)
228.20198

>  <Item Name> (299)
Zebularine

>  <Catalog Number> (299)
S7113

>  <Synonyms> (299)
N/A

>  <Target> (299)
DNA Methyltransferase

>  <Form> (299)
Free Base

>  <URL> (299)
https://www.selleckchem.com/products/zebularine.html

>  <CAS Number> (299)
3690-10-6

>  <ALogP> (299)
-1.747

>  <HBA_Count> (299)
3

>  <HBD_Count> (299)
3

>  <Num_RotatableBonds> (299)
2

>  <Name> (299)
Zebularine.cdx

$$$$
AZD 2461.cdx
csChFnd80/09011709592D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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71555-25-4

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relative stereochemistry
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328

>  <Formula> (327)
C9H12ClNR

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Tranylcypromine (2-PCPA) HCl

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S4246

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N/A

>  <Target> (327)
MAO

>  <Form> (327)
Hydrochloride

>  <URL> (327)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

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4548-34-9

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>  <Mol_ID> (328)
329

>  <Formula> (328)
C15H11ClN2OS

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>  <Item Name> (328)
SKI II

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S7176

>  <Synonyms> (328)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (328)
S1P Receptor

>  <Form> (328)
Free Base

>  <URL> (328)
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312636-16-1

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330

>  <Formula> (329)
C17H17BrN2O5

>  <MolWeight> (329)
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>  <Item Name> (329)
HA14-1

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S1071

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HA141

>  <Target> (329)
Bcl-2

>  <Form> (329)
Free Base

>  <URL> (329)
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65673-63-4

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5

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>  <Name> (329)
HA14-1.cdx

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331

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N/A

>  <Target> (330)
GPR
GPR

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Free Base

>  <URL> (330)
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>  <CAS Number> (330)
851723-84-7, 950688-14-9 (sodium salt)

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4.329

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OC000459.cdx

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332

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>  <Target> (331)
p38 MAPK

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Free Base

>  <URL> (331)
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>  <CAS Number> (331)
209410-46-8

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Dynamin

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Free Base

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304448-55-3

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dynasore .cdx

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N/A

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Dehydrogenase

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Free Base

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PluriSln 1(NSC 14613).cdx

$$$$
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csChFnd80/09011709592D

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339

>  <Formula> (338)
C28H40BrN7O4

>  <MolWeight> (338)
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SGC 0946

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S7079

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N/A

>  <Target> (338)
Histone Methyltransferase

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Free Base

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SGC 0946.cdx

$$$$
Erastin.cdx
csChFnd80/09011709592D

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340

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C30H31ClN4O4

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>  <Item Name> (339)
Erastin

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S7242

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N/A

>  <Target> (339)
Ferroptosis

>  <Form> (339)
Free Base

>  <URL> (339)
http://www.selleckchem.com/products/erastin.html

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571203-78-6

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p53

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    5.3915    7.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    9.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    7.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    2.4284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888    0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5582    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4950    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0623    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929    3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    1.2661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (341)
342

>  <Formula> (341)
C19H17ClN2O3S

>  <MolWeight> (341)
388.86788

>  <Item Name> (341)
AZD1981

>  <Catalog Number> (341)
S7263

>  <Synonyms> (341)
N/A

>  <Target> (341)
GPR

>  <Form> (341)
Free Base

>  <URL> (341)
http://www.selleckchem.com/products/azd1981.html

>  <CAS Number> (341)
802904-66-1

>  <ALogP> (341)
3.859

>  <HBA_Count> (341)
2

>  <HBD_Count> (341)
1

>  <Num_RotatableBonds> (341)
5

>  <Name> (341)
AZD1981.cdx

$$$$
SGI-1027.cdx
csChFnd80/09011709592D

 35 39  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
    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 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  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 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 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (342)
343

>  <Formula> (342)
C27H23N7O

>  <MolWeight> (342)
461.51782

>  <Item Name> (342)
SGI-1027

>  <Catalog Number> (342)
S7276

>  <Synonyms> (342)
DNA Methyltransferase Inhibitor II

>  <Target> (342)
DNA Methyltransferase

>  <Form> (342)
Free Base

>  <URL> (342)
http://www.selleckchem.com/products/sgi-1027.html

>  <CAS Number> (342)
1020149-73-8

>  <ALogP> (342)
4.718

>  <HBA_Count> (342)
4

>  <HBD_Count> (342)
4

>  <Num_RotatableBonds> (342)
6

>  <Name> (342)
SGI-1027.cdx

$$$$
SRPIN340.cdx
csChFnd80/09011709592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    8.4000    0.0000 F   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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (343)
344

>  <Formula> (343)
C18H18F3N3O

>  <MolWeight> (343)
349.3502296

>  <Item Name> (343)
SRPIN340

>  <Catalog Number> (343)
S7270

>  <Synonyms> (343)
N/A

>  <Target> (343)
Others

>  <Form> (343)
Free Base

>  <URL> (343)
http://www.selleckchem.com/products/srpin340.html

>  <CAS Number> (343)
218156-96-8

>  <ALogP> (343)
3.485

>  <HBA_Count> (343)
2

>  <HBD_Count> (343)
1

>  <Num_RotatableBonds> (343)
4

>  <Name> (343)
SRPIN340.cdx

$$$$
Golgicide A.cdx
csChFnd80/09011709592D

 23 26  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
    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
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9824    5.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9 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 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (344)
345

>  <Formula> (344)
C17H14F2N2

>  <MolWeight> (344)
284.3032664

>  <Item Name> (344)
Golgicide A

>  <Catalog Number> (344)
S7266

>  <Synonyms> (344)
N/A

>  <Target> (344)
ATPase

>  <Form> (344)
Free Base

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

>  <CAS Number> (344)
1139889-93-2

>  <ALogP> (344)
3.253

>  <HBA_Count> (344)
1

>  <HBD_Count> (344)
1

>  <Num_RotatableBonds> (344)
1

>  <Name> (344)
Golgicide A.cdx

$$$$
EHop-016.cdx
csChFnd80/09011709592D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Histone Methyltransferase

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M  END
>  <Mol_ID> (369)
370

>  <Formula> (369)
C25H30N2O5

>  <MolWeight> (369)
438.5161

>  <Item Name> (369)
FLI-06

>  <Catalog Number> (369)
S7399

>  <Synonyms> (369)
N/A

>  <Target> (369)
Gamma-secretase

>  <Form> (369)
Free Base

>  <URL> (369)
http://www.selleckchem.com/products/fli-06.html

>  <CAS Number> (369)
313967-18-9

>  <ALogP> (369)
4.32

>  <HBA_Count> (369)
3

>  <HBD_Count> (369)
1

>  <Num_RotatableBonds> (369)
5

>  <Name> (369)
FLI-06.cdx

$$$$
Atglistatin.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (370)
371

>  <Formula> (370)
C17H21N3O

>  <MolWeight> (370)
283.36814

>  <Item Name> (370)
Atglistatin

>  <Catalog Number> (370)
S7364

>  <Synonyms> (370)
N/A

>  <Target> (370)
Lipase

>  <Form> (370)
Free Base

>  <URL> (370)
http://www.selleckchem.com/products/atglistatin.html

>  <CAS Number> (370)
1469924-27-3

>  <ALogP> (370)
2.832

>  <HBA_Count> (370)
1

>  <HBD_Count> (370)
1

>  <Num_RotatableBonds> (370)
3

>  <Name> (370)
Atglistatin.cdx

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/09011709592D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (371)
372

>  <Formula> (371)
C17H30N2O5

>  <MolWeight> (371)
342.4305

>  <Item Name> (371)
E-64d(Aloxistatin,Loxistatin£©

>  <Catalog Number> (371)
S7393

>  <Synonyms> (371)
E-64d

>  <Target> (371)
Cysteine Protease

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/Aloxistatin.html

>  <CAS Number> (371)
88321-09-9

>  <ALogP> (371)
1.611

>  <HBA_Count> (371)
5

>  <HBD_Count> (371)
2

>  <Num_RotatableBonds> (371)
11

>  <Name> (371)
E-64d(Aloxistatin,Loxistatin£©.cdx

$$$$
BTB06584.cdx
csChFnd80/09011709592D

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M  END
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373

>  <Formula> (372)
C19H12ClNO6S

>  <MolWeight> (372)
417.81968

>  <Item Name> (372)
BTB06584

>  <Catalog Number> (372)
S7460

>  <Synonyms> (372)
N/A

>  <Target> (372)
ATPase

>  <Form> (372)
Free Base

>  <URL> (372)
http://www.selleckchem.com/products/btb06584.html

>  <CAS Number> (372)
219793-45-0

>  <ALogP> (372)
4.923

>  <HBA_Count> (372)
4

>  <HBD_Count> (372)
0

>  <Num_RotatableBonds> (372)
6

>  <Name> (372)
BTB06584.cdx

$$$$
LM-3130 CW069.cdx
csChFnd80/09011709592D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (373)
374

>  <Formula> (373)
C23H21IN2O3

>  <MolWeight> (373)
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>  <Item Name> (373)
CW069

>  <Catalog Number> (373)
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>  <Synonyms> (373)
N/A

>  <Target> (373)
Microtubule Associated

>  <Form> (373)
Free Base

>  <URL> (373)
http://www.selleckchem.com/products/cw069.html

>  <ALogP> (373)
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>  <HBA_Count> (373)
2

>  <HBD_Count> (373)
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>  <Num_RotatableBonds> (373)
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>  <Name> (373)
LM-3130 CW069.cdx

$$$$
LM-3230 NH125.cdx
csChFnd80/09011709592D

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Transferase

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Free Base

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MNK

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CGP 57380.cdx

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csChFnd80/09011709592D

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Cysteine Protease

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E-64c (Loxistatin Acid).cdx

$$$$
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Serine Protease

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Free Base

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848141-11-7

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Hydrobromide 

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N/A

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c-Met

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http://www.selleckchem.com/products/emd-1214063.html

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STAT

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csChFnd80/09011709592D

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C19H21F4N5O3

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GNE-7915

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Others

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Free Base

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1351761-44-8

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GNE7915.cdx

$$$$
Ospemifene.cdx
csChFnd80/09011709592D

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C24H23ClO2

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Ospemifene

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S4285

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N/A

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Estrogen/progestogen Receptor

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Free Base

>  <URL> (417)
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128607-22-7

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SB-3CT.cdx
csChFnd80/09011709592D

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419

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S7430

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MMP

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SB-3CT.cdx

$$$$
MetoclopraMide HCl.cdx
csChFnd80/09011709592D

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420

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C14H23Cl2N3O2

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>  <Item Name> (419)
MetoclopraMide HCl

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S4289

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>  <Target> (419)
Dopamine Receptor

>  <Form> (419)
Hydrochloride

>  <URL> (419)
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>  <CAS Number> (419)
7232-21-5

>  <ALogP> (419)
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MetoclopraMide HCl.cdx

$$$$
PD 151746 .cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (420)
421

>  <Formula> (420)
C11H8FNO2S

>  <MolWeight> (420)
237.2501232

>  <Item Name> (420)
PD 151746

>  <Catalog Number> (420)
S7424

>  <Synonyms> (420)
N/A

>  <Target> (420)
Cysteine Protease

>  <Form> (420)
Free Base

>  <URL> (420)
http://www.selleckchem.com/products/pd-151746.html

>  <CAS Number> (420)
179461-52-0

>  <ALogP> (420)
2.49

>  <HBA_Count> (420)
1

>  <HBD_Count> (420)
1

>  <Num_RotatableBonds> (420)
2

>  <Name> (420)
PD 151746 .cdx

$$$$
N6022.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (421)
422

>  <Formula> (421)
C24H22N4O3

>  <MolWeight> (421)
414.45648

>  <Item Name> (421)
N6022

>  <Catalog Number> (421)
S7589

>  <Synonyms> (421)
N/A

>  <Target> (421)
Others

>  <Form> (421)
Free Base

>  <URL> (421)
http://www.selleckchem.com/products/n6022.html

>  <CAS Number> (421)
1208315-24-5

>  <ALogP> (421)
3.664

>  <HBA_Count> (421)
3

>  <HBD_Count> (421)
1

>  <Num_RotatableBonds> (421)
7

>  <Name> (421)
N6022.cdx

$$$$
IM-12.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (422)
423

>  <Formula> (422)
C22H20FN3O2

>  <MolWeight> (422)
377.4115032

>  <Item Name> (422)
IM-12

>  <Catalog Number> (422)
S7566

>  <Synonyms> (422)
N/A

>  <Target> (422)
GSK-3

>  <Form> (422)
Free Base

>  <URL> (422)
http://www.selleckchem.com/products/im-12.html

>  <CAS Number> (422)
1129669-05-1

>  <ALogP> (422)
3.074

>  <HBA_Count> (422)
2

>  <HBD_Count> (422)
2

>  <Num_RotatableBonds> (422)
5

>  <Name> (422)
IM-12.cdx

$$$$
Labetalol hydrochloride.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (423)
424

>  <Formula> (423)
C19H25ClN2O3

>  <MolWeight> (423)
364.8664

>  <Item Name> (423)
Labetalol HCl

>  <Catalog Number> (423)
S4291

>  <Synonyms> (423)
N/A

>  <Target> (423)
Adrenergic Receptor

>  <Form> (423)
Hydrochloride

>  <URL> (423)
http://www.selleckchem.com/products/labetalol-hcl.html

>  <CAS Number> (423)
32780-64-6

>  <ALogP> (423)
2.737

>  <HBA_Count> (423)
1

>  <HBD_Count> (423)
4

>  <Num_RotatableBonds> (423)
8

>  <Name> (423)
Labetalol hydrochloride.cdx

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/09011709592D

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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (424)
425

>  <Formula> (424)
C20H18FN5O2

>  <MolWeight> (424)
379.3876232

>  <Item Name> (424)
HSP990 (NVP-HSP990)

>  <Catalog Number> (424)
S7097

>  <Synonyms> (424)
N/A

>  <Target> (424)
HSP (e.g. HSP90)

>  <Form> (424)
Free Base

>  <URL> (424)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (424)
934343-74-5

>  <ALogP> (424)
2.669

>  <HBA_Count> (424)
5

>  <HBD_Count> (424)
2

>  <Num_RotatableBonds> (424)
3

>  <Name> (424)
NVP-HSP990(HSP990) .cdx

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/09011709592D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.9535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    4.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
  2 11  1  0  0  0  0
  9 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (425)
426

>  <Formula> (425)
C22H26ClF2NO4

>  <MolWeight> (425)
441.8959464

>  <Item Name> (425)
Nebivolol HCl

>  <Catalog Number> (425)
S1549

>  <Synonyms> (425)
N/A

>  <Target> (425)
Adrenergic Receptor

>  <Form> (425)
Hydrochloride

>  <URL> (425)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (425)
152520-56-4

>  <ALogP> (425)
3.939

>  <HBA_Count> (425)
2

>  <HBD_Count> (425)
3

>  <Num_RotatableBonds> (425)
6

>  <Name> (425)
Nebivolol HCl (R-067555).cdx

$$$$
Ouabain Octahydrate.cdx
csChFnd80/09011709592D

 51 48  0  0  0  0  0  0  0  0999 V2000
    9.0948    4.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2785    5.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0574    3.1348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8996    5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0596    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2516    6.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2458    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822    5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4516    3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223    7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    3.1278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7160    6.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0453    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8118    3.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0783    6.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8824    5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452    8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288    9.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9292    8.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596   10.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9486   10.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0860   10.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    6.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7019    7.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0428    1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    2.4588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4696    1.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5623    3.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.2753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    3.7027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3893    2.4973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3014    0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    6.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405    7.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4949   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7470   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6210   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8731   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3689   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9991   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6714   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9235   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2 26  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 28  1  1  0  0  0
  4 10  1  0  0  0  0
  6 27  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 31  1  1  0  0  0
 15 18  1  0  0  0  0
 15 29  1  1  0  0  0
 16 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
  5 42  1  0  0  0  0
  7 43  1  6  0  0  0
 10 14  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
>  <Mol_ID> (426)
427

>  <Formula> (426)
C29H60O20

>  <MolWeight> (426)
728.7747

>  <Item Name> (426)
Ouabain

>  <Catalog Number> (426)
S4016

>  <Synonyms> (426)
N/A

>  <Target> (426)
Sodium Channel

>  <Form> (426)
8hydrate

>  <URL> (426)
http://www.selleckchem.com/products/ouabain.html

>  <CAS Number> (426)
630-60-4

>  <ALogP> (426)
-3.829

>  <HBA_Count> (426)
4

>  <HBD_Count> (426)
6

>  <Num_RotatableBonds> (426)
4

>  <Name> (426)
Ouabain Octahydrate.cdx

$$$$
R-Ruxolitinib.cdx
csChFnd80/09011709592D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (427)
428

>  <Formula> (427)
C17H18N6

>  <MolWeight> (427)
306.36502

>  <Item Name> (427)
Ruxolitinib (INCB018424)

>  <Catalog Number> (427)
S1378

>  <Synonyms> (427)
N/A

>  <Target> (427)
JAK

>  <Form> (427)
Free Base

>  <URL> (427)
http://www.selleckchem.com/products/INCB18424.html

>  <CAS Number> (427)
941678-49-5

>  <ALogP> (427)
2.88

>  <HBA_Count> (427)
3

>  <HBD_Count> (427)
1

>  <Num_RotatableBonds> (427)
4

>  <Name> (427)
R-Ruxolitinib.cdx

$$$$
Temsirolimus.cdx
csChFnd80/09011709592D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   14.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8943   13.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   15.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   14.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   15.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (428)
429

>  <Formula> (428)
C56H87NO16

>  <MolWeight> (428)
1030.28708

>  <Item Name> (428)
Temsirolimus (CCI-779, NSC 683864)

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S1044

>  <Synonyms> (428)
N/A

>  <Target> (428)
mTOR

>  <Form> (428)
Free Base

>  <URL> (428)
http://www.selleckchem.com/products/Temsirolimus.html

>  <CAS Number> (428)
162635-04-3

>  <ALogP> (428)
6.039

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12

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Temsirolimus.cdx

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/09011709592D

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>  <Mol_ID> (429)
430

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C15H22N2O3

>  <MolWeight> (429)
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>  <Item Name> (429)
Santacruzamate A (CAY10683)

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N/A

>  <Target> (429)
HDAC

>  <Form> (429)
Free Base

>  <URL> (429)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

>  <CAS Number> (429)
1477949-42-0

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3

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2

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CAY10683 (Santacruzamate A).cdx

$$$$
6H05.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (430)
431

>  <Formula> (430)
C22H31ClF3N3O4S3

>  <MolWeight> (430)
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>  <Item Name> (430)
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S7330

>  <Synonyms> (430)
N/A

>  <Target> (430)
Rho

>  <Form> (430)
triflouroacetate

>  <URL> (430)
http://www.selleckchem.com/products/6h05.html

>  <CAS Number> (430)
No

>  <ALogP> (430)
1.174

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3

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1

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12

>  <Name> (430)
6H05.cdx

$$$$
ARQ 621.cdx
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M  END
>  <Mol_ID> (431)
432

>  <Formula> (431)
C28H24Cl2FN5O2

>  <MolWeight> (431)
552.4268632

>  <Item Name> (431)
ARQ 621

>  <Catalog Number> (431)
S7355

>  <Synonyms> (431)
N/A

>  <Target> (431)
Kinesin

>  <Form> (431)
Free Base

>  <URL> (431)
http://www.selleckchem.com/products/arq-621.html

>  <CAS Number> (431)
1095253-39-6

>  <ALogP> (431)
5.98

>  <HBA_Count> (431)
3

>  <HBD_Count> (431)
2

>  <Num_RotatableBonds> (431)
9

>  <Name> (431)
ARQ 621.cdx

$$$$
GNE-9605.cdx
csChFnd80/09011709592D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (432)
433

>  <Formula> (432)
C17H20ClF4N7O

>  <MolWeight> (432)
449.8336128

>  <Item Name> (432)
GNE-9605

>  <Catalog Number> (432)
S7368

>  <Synonyms> (432)
N/A

>  <Target> (432)
LRRK2

>  <Form> (432)
Free Base

>  <URL> (432)
http://www.selleckchem.com/products/gne-9605.html

>  <CAS Number> (432)
1536200-31-3

>  <ALogP> (432)
2.715

>  <HBA_Count> (432)
4

>  <HBD_Count> (432)
2

>  <Num_RotatableBonds> (432)
6

>  <Name> (432)
GNE-9605.cdx

$$$$
filgotinib.cdx
csChFnd80/09011709592D

 30 34  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
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M  END
>  <Mol_ID> (433)
434

>  <Formula> (433)
C21H23N5O3S

>  <MolWeight> (433)
425.50402

>  <Item Name> (433)
Filgotinib£¨GLPG0643)

>  <Catalog Number> (433)
S7605

>  <Synonyms> (433)
N/A

>  <Target> (433)
JAK

>  <Form> (433)
Free Base

>  <URL> (433)
http://www.selleckchem.com/products/filgotinib.html

>  <CAS Number> (433)
1206161-97-8

>  <ALogP> (433)
2.461

>  <HBA_Count> (433)
5

>  <HBD_Count> (433)
1

>  <Num_RotatableBonds> (433)
5

>  <Name> (433)
filgotinib.cdx

$$$$
AGK 2.cdx
csChFnd80/09011709592D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (434)
435

>  <Formula> (434)
C23H13Cl2N3O2

>  <MolWeight> (434)
434.27422

>  <Item Name> (434)
AGK2

>  <Catalog Number> (434)
S7577

>  <Synonyms> (434)
N/A

>  <Target> (434)
Sirtuin

>  <Form> (434)
Free Base

>  <URL> (434)
http://www.selleckchem.com/products/agk2.html

>  <CAS Number> (434)
304896-28-4

>  <ALogP> (434)
5.641

>  <HBA_Count> (434)
3

>  <HBD_Count> (434)
1

>  <Num_RotatableBonds> (434)
4

>  <Name> (434)
AGK 2.cdx

$$$$
GNF5837.cdx
csChFnd80/09011709592D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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436

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C28H21F4N5O2

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GNF-5837

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S7519

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N/A

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Trk receptor

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Free Base

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http://www.selleckchem.com/products/gnf-5837.html

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1033769-28-6

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5.993

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GNF5837.cdx

$$$$
PD128907.cdx
csChFnd80/09011709592D

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437

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C14H20ClNO3

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PD128907 HCl

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S2168

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PD128907

>  <Target> (436)
Dopamine Receptor

>  <Form> (436)
Hydrochloride 

>  <URL> (436)
http://www.selleckchem.com/products/PD-128907.html

>  <CAS Number> (436)
112960-16-4

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2.463

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1

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PD128907.cdx

$$$$
Splitomicin.cdx
csChFnd80/09011709592D

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N/A

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Sirtuin

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Free Base

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>  <CAS Number> (437)
5690-03-9

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2.831

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2

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0

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Splitomicin.cdx

$$$$
UMI-77 .cdx
csChFnd80/09011709592D

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439

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S7531

>  <Synonyms> (438)
N/A

>  <Target> (438)
Bcl-2

>  <Form> (438)
Free Base

>  <URL> (438)
http://www.selleckchem.com/products/umi-77.html

>  <CAS Number> (438)
518303-20-3

>  <ALogP> (438)
3.755

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3

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6

>  <Name> (438)
UMI-77 .cdx

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
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M  END
>  <Mol_ID> (439)
440

>  <Formula> (439)
C14H16ClF2N3S

>  <MolWeight> (439)
331.8117464

>  <Item Name> (439)
(R)-Nepicastat HCl

>  <Catalog Number> (439)
S4926

>  <Synonyms> (439)
RS-25560-198 HCl

>  <Target> (439)
Hydroxylase

>  <Form> (439)
Hydrochloride

>  <URL> (439)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

>  <CAS Number> (439)
195881-94-8

>  <ALogP> (439)
3.008

>  <HBA_Count> (439)
0

>  <HBD_Count> (439)
2

>  <Num_RotatableBonds> (439)
2

>  <Name> (439)
(R)-Nepicastat HCL(RS-25560-198).cdx

$$$$
VS-5584 (SB2343).cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (440)
441

>  <Formula> (440)
C17H22N8O

>  <MolWeight> (440)
354.40958

>  <Item Name> (440)
VS-5584 (SB2343)

>  <Catalog Number> (440)
S7016

>  <Synonyms> (440)
N/A

>  <Target> (440)
PI3K

>  <Form> (440)
Free Base

>  <URL> (440)
http://www.selleckchem.com/products/vs-5584-sb2343.html

>  <CAS Number> (440)
1246560-33-7

>  <ALogP> (440)
1.272

>  <HBA_Count> (440)
6

>  <HBD_Count> (440)
1

>  <Num_RotatableBonds> (440)
3

>  <Name> (440)
VS-5584 (SB2343).cdx

$$$$
Ro5203280.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (441)
442

>  <Formula> (441)
C27H35F2N7O3

>  <MolWeight> (441)
543.6087064

>  <Item Name> (441)
Ro3280

>  <Catalog Number> (441)
S7248

>  <Synonyms> (441)
Ro5203280

>  <Target> (441)
PLK

>  <Form> (441)
Free Base

>  <URL> (441)
http://www.selleckchem.com/products/ro3280.html

>  <CAS Number> (441)
1062243-51-9

>  <ALogP> (441)
3.245

>  <HBA_Count> (441)
5

>  <HBD_Count> (441)
2

>  <Num_RotatableBonds> (441)
6

>  <Name> (441)
Ro5203280.cdx

$$$$
JNK Inhibitor IX.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (442)
443

>  <Formula> (442)
C20H16N2OS

>  <MolWeight> (442)
332.41884

>  <Item Name> (442)
JNK inhibitor IX

>  <Catalog Number> (442)
S7508

>  <Synonyms> (442)
TCS JNK 5a

>  <Target> (442)
JNK

>  <Form> (442)
Free Base

>  <URL> (442)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

>  <CAS Number> (442)
312917-14-9

>  <ALogP> (442)
4.571

>  <HBA_Count> (442)
1

>  <HBD_Count> (442)
1

>  <Num_RotatableBonds> (442)
2

>  <Name> (442)
JNK Inhibitor IX.cdx

$$$$
RG7388.cdx
csChFnd80/09011709592D

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448

>  <Formula> (447)
C23H26N4O2

>  <MolWeight> (447)
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EI1

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S7611

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N/A

>  <Target> (447)
Histone Methyltransferase

>  <Form> (447)
Free Base

>  <URL> (447)
http://www.selleckchem.com/products/ei1.html

>  <CAS Number> (447)
1418308-27-6

>  <ALogP> (447)
3.54

>  <HBA_Count> (447)
2

>  <HBD_Count> (447)
2

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6

>  <Name> (447)
EI1.cdx

$$$$
ML141.cdx
csChFnd80/09011709592D

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449

>  <Formula> (448)
C22H21N3O3S

>  <MolWeight> (448)
407.48544

>  <Item Name> (448)
ML141

>  <Catalog Number> (448)
S7686

>  <Synonyms> (448)
CID-2950007

>  <Target> (448)
Rho

>  <Form> (448)
Free Base

>  <URL> (448)
http://www.selleckchem.com/products/ml141.html

>  <CAS Number> (448)
71203-35-5

>  <ALogP> (448)
3.87

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4

>  <HBD_Count> (448)
1

>  <Num_RotatableBonds> (448)
5

>  <Name> (448)
ML141.cdx

$$$$
PX-478 2HCl.cdx
csChFnd80/09011709592D

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450

>  <Formula> (449)
C13H20Cl4N2O3

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PX-478 2HCl

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S7612

>  <Synonyms> (449)
N/A

>  <Target> (449)
HIF

>  <Form> (449)
Dihydrochlorid

>  <URL> (449)
http://www.selleckchem.com/products/px-478-2hcl.html

>  <CAS Number> (449)
685898-44-6

>  <ALogP> (449)
-0.251

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1

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8

>  <Name> (449)
PX-478 2HCl.cdx

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/09011709592D

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>  <Mol_ID> (450)
451

>  <Formula> (450)
C22H22O8

>  <MolWeight> (450)
414.40528

>  <Item Name> (450)
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>  <Catalog Number> (450)
S7668

>  <Synonyms> (450)
AXL1717

>  <Target> (450)
IGF-1R

>  <Form> (450)
Free Base

>  <URL> (450)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (450)
477-47-4

>  <ALogP> (450)
2.111

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7

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1

>  <Num_RotatableBonds> (450)
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>  <Name> (450)
S7668-Picropodophyllin (PPP).cdx

$$$$
CAY10603.cdx
csChFnd80/09011709592D

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>  <Target> (451)
HDAC

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Free Base

>  <URL> (451)
http://www.selleckchem.com/products/cay10603.html

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N/A

>  <Target> (455)
Angiogenesis

>  <Form> (455)
Free Base

>  <URL> (455)
http://www.selleckchem.com/products/gsk2830371.html

>  <CAS Number> (455)
1404456-53-6

>  <ALogP> (455)
4.064

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3

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3

>  <Num_RotatableBonds> (455)
9

>  <Name> (455)
GSK2830371.cdx

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (456)
457

>  <Formula> (456)
C24H28Cl2N2O4

>  <MolWeight> (456)
479.39612

>  <Item Name> (456)
SBE 13 HCl

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S7720

>  <Synonyms> (456)
N/A

>  <Target> (456)
PLK

>  <Form> (456)
Hydrochloride

>  <URL> (456)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <CAS Number> (456)
1052532-15-6

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5

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>  <Name> (456)
SBE 13 hydrochloride.cdx

$$$$
SD208.cdx
csChFnd80/09011709592D

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458

>  <Formula> (457)
C17H10ClFN6

>  <MolWeight> (457)
352.7529032

>  <Item Name> (457)
SD-208

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S7624

>  <Synonyms> (457)
N/A

>  <Target> (457)
TGF-beta/Smad

>  <Form> (457)
Free Base

>  <URL> (457)
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>  <CAS Number> (457)
627536-09-8

>  <ALogP> (457)
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5

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1

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>  <Name> (457)
SD208.cdx

$$$$
LFM-A13.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (458)
459

>  <Formula> (458)
C11H8Br2N2O2

>  <MolWeight> (458)
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>  <Item Name> (458)
LFM-A13

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S7734

>  <Synonyms> (458)
N/A

>  <Target> (458)
BTK

>  <Form> (458)
Free Base

>  <URL> (458)
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>  <CAS Number> (458)
244240-24-2

>  <ALogP> (458)
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>  <HBA_Count> (458)
1

>  <HBD_Count> (458)
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>  <Num_RotatableBonds> (458)
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>  <Name> (458)
LFM-A13.cdx

$$$$
XEN445.cdx
csChFnd80/09011709592D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (459)
460

>  <Formula> (459)
C18H17F3N2O3R

>  <MolWeight> (459)
366.3343896

>  <Item Name> (459)
XEN445

>  <Catalog Number> (459)
S7457

>  <Synonyms> (459)
N/A

>  <Target> (459)
Lipase

>  <Form> (459)
Free Base

>  <URL> (459)
http://www.selleckchem.com/products/xen445.html

>  <CAS Number> (459)
1515856-92-4

>  <ALogP> (459)
3.725

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0

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>  <Name> (459)
XEN445.cdx

$$$$
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LY2584702 tosylate.cdx

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BTK

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Free Base

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no

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RN486.cdx

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465

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C20H22N4O3S

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398.47868

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BLZ945

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S7725

>  <Synonyms> (464)
N/A

>  <Target> (464)
CSF-1R

>  <Form> (464)
Free Base

>  <URL> (464)
http://www.selleckchem.com/products/blz945.html

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953769-46-5

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BLZ945.cdx

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/09011709592D

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466

>  <Formula> (465)
C14H22Cl2N2

>  <MolWeight> (465)
289.24388

>  <Item Name> (465)
GSK-LSD1 2HCl

>  <Catalog Number> (465)
S7574

>  <Synonyms> (465)
N/A

>  <Target> (465)
Histone Demethylase

>  <Form> (465)
Dihydrochloride

>  <URL> (465)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

>  <CAS Number> (465)
1431368-48-7

>  <ALogP> (465)
1.964

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0

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>  <Name> (465)
GSK-LSD1  dihydrochloride.cdx

$$$$
EPZ015666.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (466)
467

>  <Formula> (466)
C20H25N5O3

>  <MolWeight> (466)
383.4442

>  <Item Name> (466)
EPZ015666

>  <Catalog Number> (466)
S7748

>  <Synonyms> (466)
N/A

>  <Target> (466)
Histone Methyltransferase

>  <Form> (466)
Free Base

>  <URL> (466)
http://www.selleckchem.com/products/epz015666.html

>  <CAS Number> (466)
1616391-65-1

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>  <Name> (466)
EPZ015666.cdx

$$$$
CL-387785.cdx
csChFnd80/09011709592D

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468

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C18H13BrN4O

>  <MolWeight> (467)
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>  <Item Name> (467)
CL-387785 (EKI-785)

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>  <Synonyms> (467)
N/A

>  <Target> (467)
EGFR

>  <Form> (467)
Free Base

>  <URL> (467)
http://www.selleckchem.com/products/cl-387785-eki-785.html

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194423-06-8

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>  <Name> (467)
CL-387785.cdx

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (468)
469

>  <Formula> (468)
C24H30ClN7O2

>  <MolWeight> (468)
483.9937

>  <Item Name> (468)
PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (468)
S1116

>  <Synonyms> (468)
N/A

>  <Target> (468)
CDK

>  <Form> (468)
Hydrochloride

>  <URL> (468)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (468)
827022-32-2, 571190-30-2 (free base)

>  <ALogP> (468)
3.183

>  <HBA_Count> (468)
5

>  <HBD_Count> (468)
2

>  <Num_RotatableBonds> (468)
5

>  <Name> (468)
PD-0332991 hydrochloride.cdx

$$$$
S-crizotinib.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (469)
470

>  <Formula> (469)
C21H22Cl2FN5O

>  <MolWeight> (469)
450.3366832

>  <Item Name> (469)
(S)-crizotinib

>  <Catalog Number> (469)
S7505

>  <Synonyms> (469)
N/A

>  <Target> (469)
MTH1

>  <Form> (469)
Free Base

>  <URL> (469)
http://www.selleckchem.com/products/s-crizotinib.html

>  <CAS Number> (469)
1374356-45-2

>  <ALogP> (469)
3.693

>  <HBA_Count> (469)
3

>  <HBD_Count> (469)
2

>  <Num_RotatableBonds> (469)
5

>  <Name> (469)
S-crizotinib.cdx

$$$$
LY2409881.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (470)
471

>  <Formula> (470)
C24H32Cl4N6OS

>  <MolWeight> (470)
594.42748

>  <Item Name> (470)
LY2409881

>  <Catalog Number> (470)
S7697

>  <Synonyms> (470)
N/A

>  <Target> (470)
I¦ÊB/IKK

>  <Form> (470)
Trihydrochloride

>  <URL> (470)
http://www.selleckchem.com/products/ly2409881.html

>  <CAS Number> (470)
946518-60-1

>  <ALogP> (470)
5.147

>  <HBA_Count> (470)
3

>  <HBD_Count> (470)
2

>  <Num_RotatableBonds> (470)
8

>  <Name> (470)
LY2409881.cdx

$$$$
CB-839.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (471)
472

>  <Formula> (471)
C26H24F3N7O3S

>  <MolWeight> (471)
571.5740696

>  <Item Name> (471)
CB-839

>  <Catalog Number> (471)
S7655

>  <Synonyms> (471)
N/A

>  <Target> (471)
Glutaminase

>  <Form> (471)
Free Base

>  <URL> (471)
http://www.selleckchem.com/products/cb-839.html

>  <CAS Number> (471)
1439399-58-2

>  <ALogP> (471)
5.597

>  <HBA_Count> (471)
8

>  <HBD_Count> (471)
2

>  <Num_RotatableBonds> (471)
13

>  <Name> (471)
CB-839.cdx

$$$$
ERK5-IN-1.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (472)
473

>  <Formula> (472)
C36H46N8O3

>  <MolWeight> (472)
638.80224

>  <Item Name> (472)
ERK5-IN-1

>  <Catalog Number> (472)
S7334

>  <Synonyms> (472)
N/A

>  <Target> (472)
ERK

>  <Form> (472)
Free Base

>  <URL> (472)
http://www.selleckchem.com/products/erk5-in-1.html

>  <CAS Number> (472)
1435488-37-1

>  <ALogP> (472)
4.794

>  <HBA_Count> (472)
5

>  <HBD_Count> (472)
1

>  <Num_RotatableBonds> (472)
7

>  <Name> (472)
ERK5-IN-1.cdx

$$$$
A-438079 HCl.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (473)
474

>  <Formula> (473)
C13H10Cl3N5

>  <MolWeight> (473)
342.611

>  <Item Name> (473)
A-438079 HCl

>  <Catalog Number> (473)
S7705

>  <Synonyms> (473)
N/A

>  <Target> (473)
P2 Receptor

>  <Form> (473)
Hydrochloride

>  <URL> (473)
http://www.selleckchem.com/products/a-438079-hcl.html

>  <CAS Number> (473)
899431-18-6

>  <ALogP> (473)
3.209

>  <HBA_Count> (473)
4

>  <HBD_Count> (473)
0

>  <Num_RotatableBonds> (473)
3

>  <Name> (473)
A-438079 HCl.cdx

$$$$
cyclo(RGDfK).cdx
csChFnd80/09011709592D

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N/A

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Integrin

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triflouroacetate

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http://www.selleckchem.com/products/cyclo-rgdfk.html

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161552-03-0

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-4.172

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cyclo(RGDfK).cdx

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HTH-01-015.cdx
csChFnd80/09011709592D

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476

>  <Formula> (475)
C26H28N8O

>  <MolWeight> (475)
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HTH-01-015

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S7318

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N/A

>  <Target> (475)
AMPK

>  <Form> (475)
Free Base

>  <URL> (475)
http://www.selleckchem.com/products/hth-01-015.html

>  <CAS Number> (475)
1613724-42-7

>  <ALogP> (475)
2.993

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4

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2

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3

>  <Name> (475)
HTH-01-015.cdx

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/09011709592D

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477

>  <Formula> (476)
C21H21F3IN3O2

>  <MolWeight> (476)
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>  <Item Name> (476)
Cobimetinib (GDC-0973, RG7420)

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S8041

>  <Synonyms> (476)
XL518

>  <Target> (476)
MEK

>  <Form> (476)
Free Base

>  <URL> (476)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

>  <CAS Number> (476)
934660-93-2

>  <ALogP> (476)
3.701

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1

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>  <Name> (476)
GDC-0973(XL518,RG7420.cdx

$$$$
BPTES.cdx
csChFnd80/09011709592D

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478

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>  <MolWeight> (477)
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>  <Item Name> (477)
BPTES

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N/A

>  <Target> (477)
Glutaminase

>  <Form> (477)
Free Base

>  <URL> (477)
http://www.selleckchem.com/products/bptes.html

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314045-39-1

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3.432

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6

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2

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>  <Name> (477)
BPTES.cdx

$$$$
E3330.cdx
csChFnd80/09011709592D

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M  END
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479

>  <Formula> (478)
C21H30O6

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378.4593

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E3330

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S7445

>  <Synonyms> (478)
N/A

>  <Target> (478)
DNA/RNA Synthesis

>  <Form> (478)
Free Base

>  <URL> (478)
http://www.selleckchem.com/products/e3330.html

>  <CAS Number> (478)
136164-66-4

>  <ALogP> (478)
4.663

>  <HBA_Count> (478)
5

>  <HBD_Count> (478)
0

>  <Num_RotatableBonds> (478)
12

>  <Name> (478)
E3330.cdx

$$$$
Endoxifen HCl.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (479)
480

>  <Formula> (479)
C25H28ClNO2

>  <MolWeight> (479)
409.94832

>  <Item Name> (479)
Endoxifen HCl

>  <Catalog Number> (479)
S7839

>  <Synonyms> (479)
N/A

>  <Target> (479)
Estrogen/progestogen Receptor

>  <Form> (479)
Hydrochloride

>  <URL> (479)
http://www.selleckchem.com/products/endoxifen-hcl.html

>  <CAS Number> (479)
1032008-74-4

>  <ALogP> (479)
5.923

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1

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2

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8

>  <Name> (479)
Endoxifen HCl.cdx

$$$$
BI-847325.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (480)
481

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C29H28N4O2

>  <MolWeight> (480)
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>  <Item Name> (480)
BI-847325

>  <Catalog Number> (480)
S7843

>  <Synonyms> (480)
N/A

>  <Target> (480)
MEK

>  <Form> (480)
Free Base

>  <URL> (480)
http://www.selleckchem.com/products/bi-847325.html

>  <CAS Number> (480)
1207293-36-4

>  <ALogP> (480)
4.041

>  <HBA_Count> (480)
2

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3

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8

>  <Name> (480)
BI-847325.cdx

$$$$
LM-3632.cdx
csChFnd80/09011709592D

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Integrin

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ditrifluoroacetic acid

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IDO

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Endothelin Receptor

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Histone Methyltransferase

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Free Base

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GSK503.cdx

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CPI-360.cdx
csChFnd80/09011709592D

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Histone Methyltransferase

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Free Base

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

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CPI-360.cdx

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ONO-4059.cdx
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BTK

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Free Base

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ONO-4059.cdx

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Gamma-secretase

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>  <Target> (490)
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Tiplaxtinin(PAI-039).cdx

$$$$
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csChFnd80/09011709592D

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Autophagy

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no

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AZD6738.cdx
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M  END
>  <Mol_ID> (505)
506

>  <Formula> (505)
C20H25ClN4O3S

>  <MolWeight> (505)
436.9555

>  <Item Name> (505)
PF-5274857

>  <Catalog Number> (505)
S2777

>  <Synonyms> (505)
N/A

>  <Target> (505)
Smoothened

>  <Form> (505)
Free Base

>  <URL> (505)
http://www.selleckchem.com/products/pf-5274857.html

>  <CAS Number> (505)
1373615-35-0

>  <ALogP> (505)
2.744

>  <HBA_Count> (505)
5

>  <HBD_Count> (505)
0

>  <Num_RotatableBonds> (505)
5

>  <Name> (505)
PF-5274857.cdx

$$$$
Sitaxentan sodium.cdx
csChFnd80/09011709592D

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    6.5601    4.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 27  1  0  0  0  0
M  END
>  <Mol_ID> (506)
507

>  <Formula> (506)
C18H14ClN2NaO6S2

>  <MolWeight> (506)
476.88633

>  <Item Name> (506)
Sitaxentan sodium (TBC-11251)

>  <Catalog Number> (506)
S3034

>  <Synonyms> (506)
N/A

>  <Target> (506)
ETA Receptor

>  <Form> (506)
Sodium salt

>  <URL> (506)
http://www.selleckchem.com/products/sitaxentan-sodium-tbc-11251.html

>  <CAS Number> (506)
210421-74-2

>  <ALogP> (506)
3.593

>  <HBA_Count> (506)
7

>  <HBD_Count> (506)
0

>  <Num_RotatableBonds> (506)
6

>  <Name> (506)
Sitaxentan sodium.cdx

$$$$
SAR131675.cdx
csChFnd80/09011709592D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2773    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  2  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (507)
508

>  <Formula> (507)
C18H22N4O4

>  <MolWeight> (507)
358.39168

>  <Item Name> (507)
SAR131675

>  <Catalog Number> (507)
S2842

>  <Synonyms> (507)
N/A

>  <Target> (507)
VEGFR

>  <Form> (507)
Free Base

>  <URL> (507)
http://www.selleckchem.com/products/sar131675.html

>  <CAS Number> (507)
N/A

>  <ALogP> (507)
0.769

>  <HBA_Count> (507)
4

>  <HBD_Count> (507)
2

>  <Num_RotatableBonds> (507)
6

>  <Name> (507)
SAR131675.cdx

$$$$
L-NAME HCl.cdx
csChFnd80/09011709592D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (508)
509

>  <Formula> (508)
C7H16ClN5O4

>  <MolWeight> (508)
269.68604

>  <Item Name> (508)
L-NAME HCl

>  <Catalog Number> (508)
S2877

>  <Synonyms> (508)
N/A

>  <Target> (508)
NOS

>  <Form> (508)
Hydrochloride

>  <URL> (508)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (508)
51298-62-5

>  <ALogP> (508)
1.463

>  <HBA_Count> (508)
2

>  <HBD_Count> (508)
3

>  <Num_RotatableBonds> (508)
9

>  <Name> (508)
L-NAME HCl.cdx

$$$$
Hygromycin B.cdx
csChFnd80/09011709592D

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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  2  8  1  6  0  0  0
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  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  1  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
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 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (509)
510

>  <Formula> (509)
C20H37N3O13

>  <MolWeight> (509)
527.52008

>  <Item Name> (509)
Hygromycin B

>  <Catalog Number> (509)
S2908

>  <Synonyms> (509)
N/A

>  <Target> (509)
Antifection

>  <Form> (509)
Free Base

>  <URL> (509)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (509)
31282-04-9

>  <ALogP> (509)
-5.97

>  <HBA_Count> (509)
5

>  <HBD_Count> (509)
11

>  <Num_RotatableBonds> (509)
6

>  <Name> (509)
Hygromycin B.cdx

$$$$
untitled.cdx
csChFnd80/09011709592D

 71 74  0  0  0  0  0  0  0  0999 V2000
    3.6331   14.1975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664   12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4206   14.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   14.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   16.9999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.8901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    5.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9640    8.8801    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
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 15 17  1  1  0  0  0
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 18 20  1  0  0  0  0
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 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 47 52  1  1  0  0  0
 51 53  1  0  0  0  0
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 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 56 59  2  0  0  0  0
 56 60  1  0  0  0  0
 59 61  1  0  0  0  0
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 69 71  2  0  0  0  0
M  END
>  <Mol_ID> (510)
511

>  <Formula> (510)
C53H84NO14P

>  <MolWeight> (510)
990.206121

>  <Item Name> (510)
Deforolimus (MK-8669) 

>  <Catalog Number> (510)
S1022

>  <Synonyms> (510)
AP23573, MK-8669

>  <Target> (510)
mTOR

>  <Form> (510)
Free Base

>  <URL> (510)
http://www.selleckchem.com/products/Deforolimus.html

>  <CAS Number> (510)
572924-54-0

>  <ALogP> (510)
6.303

>  <HBA_Count> (510)
12

>  <HBD_Count> (510)
1

>  <Num_RotatableBonds> (510)
8

$$$$
untitled.cdx
csChFnd80/09011709592D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7794    2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8488    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2363    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2716    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6591    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (511)
512

>  <Formula> (511)
C15H13N3S

>  <MolWeight> (511)
267.34882

>  <Item Name> (511)
STF-62247

>  <Catalog Number> (511)
S1041

>  <Synonyms> (511)
N/A

>  <Target> (511)
Others

>  <Form> (511)
Free Base

>  <URL> (511)
http://www.selleckchem.com/products/STF-62247.html

>  <CAS Number> (511)
315702-99-9

>  <ALogP> (511)
3.659

>  <HBA_Count> (511)
2

>  <HBD_Count> (511)
1

>  <Num_RotatableBonds> (511)
3

>  <Name> (511)
untitled.cdx

$$$$
Mizoribine.cdx
csChFnd80/09011709592D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
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  4  9  1  6  0  0  0
  5 10  1  6  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  6  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (512)
513

>  <Formula> (512)
C9H13N3O6

>  <MolWeight> (512)
259.21602

>  <Item Name> (512)
Mizoribine (Bredinin)

>  <Catalog Number> (512)
S1384

>  <Synonyms> (512)
HE 69

>  <Target> (512)
DNA/RNA Synthesis

>  <Form> (512)
Free Base

>  <URL> (512)
http://www.selleckchem.com/products/Mizoribine.html

>  <CAS Number> (512)
50924-49-7

>  <ALogP> (512)
-2.409

>  <HBA_Count> (512)
3

>  <HBD_Count> (512)
5

>  <Num_RotatableBonds> (512)
3

>  <Name> (512)
Mizoribine.cdx

$$$$
PF 3716556.cdx
csChFnd80/09011709592D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4038    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

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ATPase, Proton Pump

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Free Base

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http://www.selleckchem.com/products/PF-3716556.html

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928774-43-0

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PF 3716556.cdx

$$$$
BMS806.cdx
csChFnd80/09011709592D

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515

>  <Formula> (514)
C22H22N4O4

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BMS-806 (BMS 378806)

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S2632

>  <Synonyms> (514)
N/A

>  <Target> (514)
gp120/CD4

>  <Form> (514)
Free Base

>  <URL> (514)
http://www.selleckchem.com/products/bms806.html

>  <CAS Number> (514)
357263-13-9

>  <ALogP> (514)
1.714

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1

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4

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BMS806.cdx

$$$$
Hexamethonium bromide.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (515)
516

>  <Formula> (515)
C12H30Br2N2

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362.188

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Hexamethonium Bromide

>  <Catalog Number> (515)
S4069

>  <Synonyms> (515)
N/A

>  <Target> (515)
AChR

>  <Form> (515)
Bromide

>  <URL> (515)
http://www.selleckchem.com/products/hexamethonium-bromide.html

>  <CAS Number> (515)
55-97-0

>  <ALogP> (515)
-5.532

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0

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0

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7

>  <Name> (515)
Hexamethonium bromide.cdx

$$$$
Terbutaline sulfate.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (516)
517

>  <Formula> (516)
C24H40N2O10S

>  <MolWeight> (516)
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>  <Item Name> (516)
Terbutaline Sulfate

>  <Catalog Number> (516)
S4127

>  <Synonyms> (516)
N/A

>  <Target> (516)
Adrenergic Receptor

>  <Form> (516)
Sulfate

>  <URL> (516)
https://www.selleckchem.com/products/terbutaline-sulfate.html

>  <CAS Number> (516)
23031-32-5

>  <ALogP> (516)
2.001

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>  <Name> (516)
Terbutaline sulfate.cdx

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
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   15.0522    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0522    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4190    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (517)
518

>  <Formula> (517)
C24H27Cl2N5O

>  <MolWeight> (517)
472.41008

>  <Item Name> (517)
Dorsomorphin (Compound C) 2HCl

>  <Catalog Number> (517)
S7306

>  <Synonyms> (517)
BML-275,Compound C

>  <Target> (517)
AMPK

>  <Form> (517)
Dihydrochloride

>  <URL> (517)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (517)
1219168-18-9

>  <ALogP> (517)
3.792

>  <HBA_Count> (517)
4

>  <HBD_Count> (517)
0

>  <Num_RotatableBonds> (517)
6

>  <Name> (517)
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/09011709592D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.3719    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    7.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (518)
519

>  <Formula> (518)
C26H28ClN5O2

>  <MolWeight> (518)
477.98582

>  <Item Name> (518)
Vilazodone Hydrochloride

>  <Catalog Number> (518)
S4259

>  <Synonyms> (518)
N/A

>  <Target> (518)
Others

>  <Form> (518)
Hydrochloride

>  <URL> (518)
http://www.selleckchem.com/products/vilazodone-hcl.html

>  <CAS Number> (518)
163521-08-2

>  <ALogP> (518)
4.918

>  <HBA_Count> (518)
2

>  <HBD_Count> (518)
2

>  <Num_RotatableBonds> (518)
7

>  <Name> (518)
Vilazodone Hydrochloride.cdx

$$$$
AZ191.cdx
csChFnd80/09011709592D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (519)
520

>  <Formula> (519)
C24H27N7O

>  <MolWeight> (519)
429.51748

>  <Item Name> (519)
AZ191

>  <Catalog Number> (519)
S7338

>  <Synonyms> (519)
N/A

>  <Target> (519)
DYRK

>  <Form> (519)
Free Base

>  <URL> (519)
http://www.selleckchem.com/products/az191.html

>  <ALogP> (519)
3.521

>  <HBA_Count> (519)
4

>  <HBD_Count> (519)
1

>  <Num_RotatableBonds> (519)
5

>  <Name> (519)
AZ191.cdx

$$$$
ASP3026   structure.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (520)
521

>  <Formula> (520)
C29H40N8O3S

>  <MolWeight> (520)
580.7447

>  <Item Name> (520)
ASP3026

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S8054

>  <Synonyms> (520)
N/A

>  <Target> (520)
ALK

>  <Form> (520)
Free Base

>  <URL> (520)
http://www.selleckchem.com/products/asp3026.html

>  <CAS Number> (520)
1097917-15-1

>  <ALogP> (520)
4.554

>  <HBA_Count> (520)
6

>  <HBD_Count> (520)
2

>  <Num_RotatableBonds> (520)
9

>  <Name> (520)
ASP3026   structure.cdx

$$$$
LDN193189 HCl.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (521)
522

>  <Formula> (521)
C25H23ClN6

>  <MolWeight> (521)
442.94332

>  <Item Name> (521)
LDN193189 HCl

>  <Catalog Number> (521)
S7507

>  <Synonyms> (521)
N/A

>  <Target> (521)
TGF-beta/Smad

>  <Form> (521)
Hydrochloride

>  <URL> (521)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <CAS Number> (521)
1062368-62-0

>  <ALogP> (521)
3.291

>  <HBA_Count> (521)
3

>  <HBD_Count> (521)
1

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3

>  <Name> (521)
LDN193189 HCl.cdx

$$$$
BMS863233.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (522)
523

>  <Formula> (522)
C14H13Cl2N3O2

>  <MolWeight> (522)
326.17792

>  <Item Name> (522)
XL413 (BMS-863233)

>  <Catalog Number> (522)
S7547

>  <Synonyms> (522)
N/A

>  <Target> (522)
CDK

>  <Form> (522)
Hydrochloride

>  <URL> (522)
http://www.selleckchem.com/products/xl413-bms-863233.html

>  <CAS Number> (522)
1169562-71-3

>  <ALogP> (522)
2.537

>  <HBA_Count> (522)
3

>  <HBD_Count> (522)
2

>  <Num_RotatableBonds> (522)
1

>  <Name> (522)
BMS863233.cdx

$$$$
Rilmenidine phosphate.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (523)
524

>  <Formula> (523)
C10H19N2O5P

>  <MolWeight> (523)
278.242021

>  <Item Name> (523)
Rilmenidine Phosphate

>  <Catalog Number> (523)
S7548

>  <Synonyms> (523)
N/A

>  <Target> (523)
Others

>  <Form> (523)
Phosphate

>  <URL> (523)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (523)
85409-38-7

>  <ALogP> (523)
1.296

>  <HBA_Count> (523)
2

>  <HBD_Count> (523)
1

>  <Num_RotatableBonds> (523)
4

>  <Name> (523)
Rilmenidine phosphate.cdx

$$$$
NMS-P937.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (524)
525

>  <Formula> (524)
C24H27F3N8O3

>  <MolWeight> (524)
532.5181896

>  <Item Name> (524)
NMS-P937 (NMS1286937)

>  <Catalog Number> (524)
S7255

>  <Synonyms> (524)
N/A

>  <Target> (524)
PLK

>  <Form> (524)
Free Base

>  <URL> (524)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

>  <CAS Number> (524)
1034616-18-6

>  <ALogP> (524)
4.742

>  <HBA_Count> (524)
5

>  <HBD_Count> (524)
3

>  <Num_RotatableBonds> (524)
8

>  <Name> (524)
NMS-P937.cdx

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (525)
526

>  <Formula> (525)
C25H31N7O6

>  <MolWeight> (525)
525.55694

>  <Item Name> (525)
ENMD-2076 L-(+)-Tartaric acid

>  <Catalog Number> (525)
S2018

>  <Synonyms> (525)
N/A

>  <Target> (525)
FLT3

>  <Form> (525)
L-(+)-Tartaric acid salt

>  <URL> (525)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

>  <CAS Number> (525)
1291074-87-7

>  <ALogP> (525)
-0.683

>  <HBA_Count> (525)
5

>  <HBD_Count> (525)
4

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ENMD-2076 L-(+)-Tartaric acid.cdx

$$$$
TH588.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (526)
527

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C13H12Cl2N4

>  <MolWeight> (526)
295.16718

>  <Item Name> (526)
TH588

>  <Catalog Number> (526)
S7632

>  <Synonyms> (526)
N/A

>  <Target> (526)
MTH1

>  <Form> (526)
Free Base

>  <URL> (526)
http://www.selleckchem.com/products/th588.html

>  <CAS Number> (526)
1609960-31-7

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3.938

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2

>  <HBD_Count> (526)
2

>  <Num_RotatableBonds> (526)
3

>  <Name> (526)
TH588.cdx

$$$$
PF-00080665.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (527)
528

>  <Formula> (527)
C26H35N7O6S

>  <MolWeight> (527)
573.6644

>  <Item Name> (527)
PD 0332991 (Palbociclib) Isethionate

>  <Catalog Number> (527)
S1579

>  <Synonyms> (527)
N/A

>  <Target> (527)
CDK

>  <Form> (527)
Isethionate

>  <URL> (527)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <CAS Number> (527)
827022-33-3, 571190-30-2(free base)

>  <ALogP> (527)
1.847

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5

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3

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7

>  <Name> (527)
PF-00080665.cdx

$$$$
AI-10-49.cdx
csChFnd80/09011709592D

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Bcr-Abl

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Radotinib (IY-5511).cdx

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S1P Receptor

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Histone Methyltransferase

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SGC707.cdx

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Histone Methyltransferase

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M  END
>  <Mol_ID> (555)
556

>  <Formula> (555)
C17H28ClNO2

>  <MolWeight> (555)
313.86272

>  <Item Name> (555)
ICI-118551(ICI-118,551) hydrochloride

>  <Catalog Number> (555)
S8114

>  <Synonyms> (555)
ICI-118,551

>  <Target> (555)
Adrenergic Receptor

>  <Form> (555)
Hydrochloride

>  <URL> (555)
http://www.selleckchem.com/products/ici-118551-ici-118-551.html

>  <CAS Number> (555)
1217094-53-5

>  <ALogP> (555)
3.934

>  <HBA_Count> (555)
1

>  <HBD_Count> (555)
2

>  <Num_RotatableBonds> (555)
6

>  <Name> (555)
ICI-118551(ICI-118,551).cdx

$$$$
MLN2480.cdx
csChFnd80/09011709592D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (556)
557

>  <Formula> (556)
C17H12Cl2F3N7O2S

>  <MolWeight> (556)
506.2890896

>  <Item Name> (556)
MLN2480

>  <Catalog Number> (556)
S7121

>  <Synonyms> (556)
BIIB-024

>  <Target> (556)
Raf

>  <Form> (556)
Free Base

>  <URL> (556)
http://www.selleckchem.com/products/mln2480.html

>  <CAS Number> (556)
1096708-71-2

>  <ALogP> (556)
2.932

>  <HBA_Count> (556)
6

>  <HBD_Count> (556)
3

>  <Num_RotatableBonds> (556)
6

>  <Name> (556)
MLN2480.cdx

$$$$
PF-CBP1.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (557)
558

>  <Formula> (557)
C29H37ClN4O3

>  <MolWeight> (557)
525.08208

>  <Item Name> (557)
PF-CBP1 HCL

>  <Catalog Number> (557)
S8180

>  <Synonyms> (557)
N/A

>  <Target> (557)
Epigenetic Reader Domain

>  <Form> (557)
Hydrochloride

>  <URL> (557)
http://www.selleckchem.com/products/pf-cbp1.html

>  <ALogP> (557)
5.432

>  <HBA_Count> (557)
5

>  <HBD_Count> (557)
0

>  <Num_RotatableBonds> (557)
10

>  <Name> (557)
PF-CBP1.cdx

$$$$
Acalabrutinib.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (558)
559

>  <Formula> (558)
C26H23N7O2

>  <MolWeight> (558)
465.50652

>  <Item Name> (558)
Acalabrutinib (ACP-196)

>  <Catalog Number> (558)
S8116

>  <Synonyms> (558)
N/A

>  <Target> (558)
BTK

>  <Form> (558)
Free Base

>  <URL> (558)
http://www.selleckchem.com/products/acalabrutinib.html

>  <CAS Number> (558)
1420477-60-6

>  <ALogP> (558)
2.699

>  <HBA_Count> (558)
5

>  <HBD_Count> (558)
2

>  <Num_RotatableBonds> (558)
5

>  <Name> (558)
Acalabrutinib.cdx

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (559)
560

>  <Formula> (559)
C22H28N4O2

>  <MolWeight> (559)
380.48332

>  <Item Name> (559)
GSK591 (EPZ015866,GSK3203591)

>  <Catalog Number> (559)
S8111

>  <Synonyms> (559)
EPZ015866, GSK3203591

>  <Target> (559)
Histone Methyltransferase

>  <Form> (559)
Free Base

>  <URL> (559)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

>  <CAS Number> (559)
1616391-87-7

>  <ALogP> (559)
2.467

>  <HBA_Count> (559)
2

>  <HBD_Count> (559)
3

>  <Num_RotatableBonds> (559)
7

>  <Name> (559)
GSK591 (EPZ015866, GSK3203591).cdx

$$$$
HLCL-61.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (560)
561

>  <Formula> (560)
C23H25ClN2O

>  <MolWeight> (560)
380.9104

>  <Item Name> (560)
HLCL-61 hydrochloride

>  <Catalog Number> (560)
S8209

>  <Synonyms> (560)
HLCL61

>  <Target> (560)
Histone Methyltransferase

>  <Form> (560)
Hydrochloride

>  <URL> (560)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

>  <CAS Number> (560)
1158279-20-9

>  <ALogP> (560)
5.364

>  <HBA_Count> (560)
1

>  <HBD_Count> (560)
1

>  <Num_RotatableBonds> (560)
6

>  <Name> (560)
HLCL-61.cdx

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (561)
562

>  <Formula> (561)
C22H22F3N3O3S2

>  <MolWeight> (561)
497.5535896

>  <Item Name> (561)
I-BRD9 (GSK602)

>  <Catalog Number> (561)
S7835

>  <Synonyms> (561)
GSK602

>  <Target> (561)
Epigenetic Reader Domain

>  <Form> (561)
Free Base

>  <URL> (561)
http://www.selleckchem.com/products/i-brd9-gsk602.html

>  <CAS Number> (561)
1714146-59-4

>  <ALogP> (561)
2.779

>  <HBA_Count> (561)
3

>  <HBD_Count> (561)
1

>  <Num_RotatableBonds> (561)
6

>  <Name> (561)
I-BRD9 (GSK602).cdx

$$$$
PIK-III.cdx
csChFnd80/09011709592D

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>  <Mol_ID> (562)
563

>  <Formula> (562)
C17H17N7

>  <MolWeight> (562)
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>  <Item Name> (562)
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S7683

>  <Synonyms> (562)
VPS34-IN2

>  <Target> (562)
Autophagy

>  <Form> (562)
Free Base

>  <URL> (562)
http://www.selleckchem.com/products/pik-iii.html

>  <CAS Number> (562)
1383716-40-2

>  <ALogP> (562)
2.2

>  <HBA_Count> (562)
5

>  <HBD_Count> (562)
2

>  <Num_RotatableBonds> (562)
5

>  <Name> (562)
PIK-III.cdx

$$$$
ML264.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (563)
564

>  <Formula> (563)
C17H21ClN2O4S

>  <MolWeight> (563)
384.87764

>  <Item Name> (563)
ML264

>  <Catalog Number> (563)
S8196

>  <Synonyms> (563)
CID-51003603

>  <Target> (563)
Others

>  <Form> (563)
Free Base

>  <URL> (563)
http://www.selleckchem.com/products/ml264.html

>  <CAS Number> (563)
1550008-55-3

>  <ALogP> (563)
1.006

>  <HBA_Count> (563)
4

>  <HBD_Count> (563)
1

>  <Num_RotatableBonds> (563)
5

>  <Name> (563)
ML264.cdx

$$$$
PRT-060318 (PRT318) 3HCl.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (564)
565

>  <Formula> (564)
C18H27Cl3N6O

>  <MolWeight> (564)
449.80558

>  <Item Name> (564)
PRT-060318 (PRT318) 3HCl

>  <Catalog Number> (564)
S7738

>  <Synonyms> (564)
PRT318

>  <Target> (564)
Syk

>  <Form> (564)
hydrochloride salt

>  <URL> (564)
http://www.selleckchem.com/products/prt-060318-prt318-3hcl.html

>  <CAS Number> (564)
1194961-19-7 (free base)

>  <ALogP> (564)
3.706

>  <HBA_Count> (564)
3

>  <HBD_Count> (564)
4

>  <Num_RotatableBonds> (564)
5

>  <Name> (564)
PRT-060318 (PRT318) 3HCl.cdx

$$$$
BMS-582949.cdx
csChFnd80/09011709592D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (565)
566

>  <Formula> (565)
C22H26N6O2

>  <MolWeight> (565)
406.48084

>  <Item Name> (565)
BMS-582949

>  <Catalog Number> (565)
S8124

>  <Synonyms> (565)
PS540446

>  <Target> (565)
p38 MAPK

>  <Form> (565)
Free Base

>  <URL> (565)
http://www.selleckchem.com/products/bms-582949.html

>  <CAS Number> (565)
623152-17-0

>  <ALogP> (565)
3.269

>  <HBA_Count> (565)
4

>  <HBD_Count> (565)
3

>  <Num_RotatableBonds> (565)
7

>  <Name> (565)
BMS-582949.cdx

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/09011709592D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (566)
567

>  <Formula> (566)
C23H25ClN2O4S

>  <MolWeight> (566)
460.9736

>  <Item Name> (566)
Ponesimod (ACT-128800)

>  <Catalog Number> (566)
S8241

>  <Synonyms> (566)
ACT-128800

>  <Target> (566)
S1P Receptor

>  <Form> (566)
Free Base

>  <URL> (566)
http://www.selleckchem.com/products/ponesimod-act-128800.html

>  <CAS Number> (566)
854107-55-4

>  <ALogP> (566)
4.941

>  <HBA_Count> (566)
3

>  <HBD_Count> (566)
2

>  <Num_RotatableBonds> (566)
8

>  <Name> (566)
Ponesimod (ACT-128800).cdx

$$$$
SGI-7079.cdx
csChFnd80/09011709592D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (579)
580

>  <Formula> (579)
C17H20ClNO6S

>  <MolWeight> (579)
401.8618

>  <Item Name> (579)
Fenoldopam (mesylate)

>  <Catalog Number> (579)
S4618

>  <Synonyms> (579)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (579)
Dopamine Receptor

>  <Form> (579)
mesylate

>  <URL> (579)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (579)
67227-57-0

>  <ALogP> (579)
2.639

>  <HBA_Count> (579)
0

>  <HBD_Count> (579)
4

>  <Num_RotatableBonds> (579)
1

>  <Name> (579)
S4618 Fenoldopam (mesylate).cdx

$$$$
L755507.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (580)
581

>  <Formula> (580)
C30H40N4O6S

>  <MolWeight> (580)
584.7268

>  <Item Name> (580)
L755507

>  <Catalog Number> (580)
S7974

>  <Synonyms> (580)
N/A

>  <Target> (580)
Adrenergic Receptor

>  <Form> (580)
Free Base

>  <URL> (580)
http://www.selleckchem.com/products/l755507.html

>  <CAS Number> (580)
159182-43-1

>  <ALogP> (580)
4.413

>  <HBA_Count> (580)
4

>  <HBD_Count> (580)
6

>  <Num_RotatableBonds> (580)
17

>  <Name> (580)
L755507.cdx

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (581)
582

>  <Formula> (581)
C6H15ClF2N2O3

>  <MolWeight> (581)
236.6447064

>  <Item Name> (581)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (581)
S4582

>  <Synonyms> (581)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (581)
Decarboxylase

>  <Form> (581)
hydrochloride hydrate

>  <URL> (581)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (581)
96020-91-6

>  <ALogP> (581)
-3.046

>  <HBA_Count> (581)
1

>  <HBD_Count> (581)
2

>  <Num_RotatableBonds> (581)
5

>  <Name> (581)
S4582 Eflornithine  hydrochloride  hydrate.cdx

$$$$
S4640 Lesinurad.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (582)
583

>  <Formula> (582)
C17H14BrN3O2S

>  <MolWeight> (582)
404.28096

>  <Item Name> (582)
Lesinurad

>  <Catalog Number> (582)
S4640

>  <Synonyms> (582)
RDEA 594, RDEA-594, RDEA594

>  <Target> (582)
Others

>  <Form> (582)
Free Base

>  <URL> (582)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (582)
878672-00-5

>  <ALogP> (582)
4.257

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>  <HBD_Count> (582)
0

>  <Num_RotatableBonds> (582)
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>  <Name> (582)
S4640 Lesinurad.cdx

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/09011709592D

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A   23
?1.5H2O?
M  END
>  <Mol_ID> (583)
584

>  <Formula> (583)
C21H22ClNR

>  <MolWeight> (583)
323.85908

>  <Item Name> (583)
Cyproheptadine hydrochloride

>  <Catalog Number> (583)
S4635

>  <Synonyms> (583)
Periactin hydrochloride, Peritol

>  <Target> (583)
5-HT Receptor

>  <Form> (583)
Hydrochloride Sesquihydrate

>  <URL> (583)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

>  <CAS Number> (583)
41354-29-4

>  <ALogP> (583)
5.478

>  <HBA_Count> (583)
0

>  <HBD_Count> (583)
0

>  <Num_RotatableBonds> (583)
0

>  <Name> (583)
S4635 Cyproheptadine hydrochloride.cdx

$$$$
S4610 Mebendazole.cdx
csChFnd80/09011709592D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  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  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (584)
585

>  <Formula> (584)
C16H13N3O3

>  <MolWeight> (584)
295.29272

>  <Item Name> (584)
Mebendazole

>  <Catalog Number> (584)
S4610

>  <Synonyms> (584)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (584)
Antifection

>  <Form> (584)
Free Base

>  <URL> (584)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (584)
31431-39-7

>  <ALogP> (584)
3.055

>  <HBA_Count> (584)
4

>  <HBD_Count> (584)
2

>  <Num_RotatableBonds> (584)
4

>  <Name> (584)
S4610 Mebendazole.cdx

$$$$
S4656 Parecoxib.cdx
csChFnd80/09011709592D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6060    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7864    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9899    6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 12 17  1  0  0  0  0
 18 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (585)
586

>  <Formula> (585)
C19H18N2O4S

>  <MolWeight> (585)
370.42222

>  <Item Name> (585)
Parecoxib

>  <Catalog Number> (585)
S4656

>  <Synonyms> (585)
SC-69124, Valus-P, Vorth-P

>  <Target> (585)
COX

>  <Form> (585)
Free Base

>  <URL> (585)
http://www.selleckchem.com/products/parecoxib.html

>  <CAS Number> (585)
198470-84-7

>  <ALogP> (585)
3.256

>  <HBA_Count> (585)
5

>  <HBD_Count> (585)
1

>  <Num_RotatableBonds> (585)
5

>  <Name> (585)
S4656 Parecoxib.cdx

$$$$
S4679 Terazosin.cdx
csChFnd80/09011709592D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2730    4.9145    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
  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  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (586)
587

>  <Formula> (586)
C19H26ClN5O4

>  <MolWeight> (586)
423.89384

>  <Item Name> (586)
Terazosin HCl 

>  <Catalog Number> (586)
S4679

>  <Synonyms> (586)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (586)
Adrenergic Receptor

>  <Form> (586)
hydrochloride

>  <URL> (586)
http://www.selleckchem.com/products/terazosin.html

>  <CAS Number> (586)
63074-08-8

>  <ALogP> (586)
1.762

>  <HBA_Count> (586)
6

>  <HBD_Count> (586)
1

>  <Num_RotatableBonds> (586)
4

>  <Name> (586)
S4679 Terazosin.cdx

$$$$
S4675 Tiagabine.cdx
csChFnd80/09011709592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1332    7.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5532    2.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7931    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0013    1.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    4.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (587)
588

>  <Formula> (587)
C20H25NO2S2

>  <MolWeight> (587)
375.548

>  <Item Name> (587)
Tiagabine

>  <Catalog Number> (587)
S4675

>  <Synonyms> (587)
Gabitril, NO050328, NO328, TGB

>  <Target> (587)
GABA Receptor

>  <Form> (587)
Free Base

>  <URL> (587)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (587)
115103-54-3

>  <ALogP> (587)
2.252

>  <HBA_Count> (587)
1

>  <HBD_Count> (587)
0

>  <Num_RotatableBonds> (587)
6

>  <Name> (587)
S4675 Tiagabine.cdx

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/09011709592D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (588)
589

>  <Formula> (588)
C9H10Cl3N3O

>  <MolWeight> (588)
282.5542

>  <Item Name> (588)
Guanfacine Hydrochloride

>  <Catalog Number> (588)
S4693

>  <Synonyms> (588)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (588)
5-HT Receptor

>  <Form> (588)
hydrochloride

>  <URL> (588)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

>  <CAS Number> (588)
29110-48-3

>  <ALogP> (588)
2.412

>  <HBA_Count> (588)
1

>  <HBD_Count> (588)
2

>  <Num_RotatableBonds> (588)
3

>  <Name> (588)
S4693 Guanfacine Hydrochloride.cdx

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/09011709592D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (589)
590

>  <Formula> (589)
C20H26ClNO2S2

>  <MolWeight> (589)
412.00894

>  <Item Name> (589)
Tiagabine hydrochloride

>  <Catalog Number> (589)
S4661

>  <Synonyms> (589)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (589)
GABA Receptor

>  <Form> (589)
hydrochloride

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

>  <CAS Number> (589)
145821-59-6

>  <ALogP> (589)
2.634

>  <HBA_Count> (589)
1

>  <HBD_Count> (589)
0

>  <Num_RotatableBonds> (589)
6

>  <Name> (589)
S4661 Tiagabine (hydrochloride).cdx

$$$$
S4651 Etoricoxib.cdx
csChFnd80/09011709592D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (590)
591

>  <Formula> (590)
C18H15ClN2O2S

>  <MolWeight> (590)
358.8419

>  <Item Name> (590)
Etoricoxib

>  <Catalog Number> (590)
S4651

>  <Synonyms> (590)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (590)
COX

>  <Form> (590)
Free  Base

>  <URL> (590)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (590)
202409-33-4

>  <ALogP> (590)
3.467

>  <HBA_Count> (590)
4

>  <HBD_Count> (590)
0

>  <Num_RotatableBonds> (590)
3

>  <Name> (590)
S4651 Etoricoxib.cdx

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/09011709592D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    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
  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
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
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 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (591)
592

>  <Formula> (591)
C18H27N3O3

>  <MolWeight> (591)
333.42528

>  <Item Name> (591)
Saxagliptin hydrate

>  <Catalog Number> (591)
S4697

>  <Synonyms> (591)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (591)
DPP-4

>  <Form> (591)
hydrate

>  <URL> (591)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (591)
945667-22-1

>  <ALogP> (591)
0.068

>  <HBA_Count> (591)
1

>  <HBD_Count> (591)
1

>  <Num_RotatableBonds> (591)
2

>  <Name> (591)
S4697 Saxagliptin hydrate.cdx

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/09011709592D

 19 21  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
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    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (592)
593

>  <Formula> (592)
C15H10O4

>  <MolWeight> (592)
254.2375

>  <Item Name> (592)
7,8-Dihydroxyflavone

>  <Catalog Number> (592)
S8319

>  <Synonyms> (592)
7,8-DHF

>  <Target> (592)
Trk receptor

>  <Form> (592)
Free Base

>  <URL> (592)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (592)
38183-03-8

>  <ALogP> (592)
2.652

>  <HBA_Count> (592)
2

>  <HBD_Count> (592)
2

>  <Num_RotatableBonds> (592)
1

>  <Name> (592)
7,8-Dihydroxyflavone.cdx

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/09011709592D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (593)
594

>  <Formula> (593)
C26H28N4O4S

>  <MolWeight> (593)
492.58992

>  <Item Name> (593)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (593)
S7625

>  <Synonyms> (593)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (593)
PARP

>  <Form> (593)
Tosylate

>  <URL> (593)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (593)
1038915-73-9

>  <ALogP> (593)
4.267

>  <HBA_Count> (593)
2

>  <HBD_Count> (593)
2

>  <Num_RotatableBonds> (593)
4

>  <Name> (593)
MK-4827(Niraparib) tosylate.cdx

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (594)
595

>  <Formula> (594)
C24H24FN7O

>  <MolWeight> (594)
445.4920632

>  <Item Name> (594)
Selonsertib (GS-4997)

>  <Catalog Number> (594)
S8292

>  <Synonyms> (594)
N/A

>  <Target> (594)
Caspase

>  <Form> (594)
Free Base

>  <URL> (594)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

>  <CAS Number> (594)
1448428-04-3

>  <ALogP> (594)
4.054

>  <HBA_Count> (594)
5

>  <HBD_Count> (594)
1

>  <Num_RotatableBonds> (594)
6

>  <Name> (594)
Selonsertib (GS-4997).cdx

$$$$
Epoxomicin.cdx
csChFnd80/09011709592D

 39 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (595)
596

>  <Formula> (595)
C28H50N4O7

>  <MolWeight> (595)
554.7192

>  <Item Name> (595)
Epoxomicin (BU-4061T)

>  <Catalog Number> (595)
S7038

>  <Synonyms> (595)
N/A

>  <Target> (595)
Proteasome

>  <Form> (595)
Free Base

>  <URL> (595)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

>  <CAS Number> (595)
134381-21-8

>  <ALogP> (595)
1.793

>  <HBA_Count> (595)
6

>  <HBD_Count> (595)
4

>  <Num_RotatableBonds> (595)
16

>  <Name> (595)
Epoxomicin.cdx

$$$$
Vinpocetine.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (596)
597

>  <Formula> (596)
C22H26N2O2

>  <MolWeight> (596)
350.45404

>  <Item Name> (596)
Vinpocetine (Cavinton)

>  <Catalog Number> (596)
S2110

>  <Synonyms> (596)
N/A

>  <Target> (596)
Sodium Channel

>  <Form> (596)
Free Base

>  <URL> (596)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (596)
42971-09-5

>  <ALogP> (596)
4.294

>  <Num_RotatableBonds> (596)
4

>  <Name> (596)
Vinpocetine.cdx

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/09011709592D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (597)
598

>  <Formula> (597)
C25H26Cl3N7O

>  <MolWeight> (597)
546.87924

>  <Item Name> (597)
CP-945598 HCl

>  <Catalog Number> (597)
S8012

>  <Synonyms> (597)
N/A

>  <Target> (597)
Cannabinoid Receptor

>  <Form> (597)
Hydrochloride

>  <URL> (597)
http://www.selleckchem.com/products/cp-945598-hcl.html

>  <CAS Number> (597)
686347-12-6

>  <ALogP> (597)
4.732

>  <Num_RotatableBonds> (597)
6

>  <Name> (597)
CP 945598 hydrochloride.cdx

$$$$
SCR7.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (598)
599

>  <Formula> (598)
C18H12N4OS

>  <MolWeight> (598)
332.37908

>  <Item Name> (598)
SCR7

>  <Catalog Number> (598)
S7742

>  <Synonyms> (598)
N/A

>  <Target> (598)
DNA/RNA Synthesis

>  <Form> (598)
Free Base

>  <URL> (598)
http://www.selleckchem.com/products/scr7.html

>  <CAS Number> (598)
1533426-72-0

>  <ALogP> (598)
4.496

>  <HBA_Count> (598)
3

>  <HBD_Count> (598)
2

>  <Num_RotatableBonds> (598)
2

>  <Name> (598)
SCR7.cdx

$$$$
Imidapril hydrochloride.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (599)
600

>  <Formula> (599)
C20H28ClN3O6

>  <MolWeight> (599)
441.90582

>  <Item Name> (599)
Imidapril HCl

>  <Catalog Number> (599)
S2109

>  <Target> (599)
RAAS

>  <Form> (599)
Hydrochloride

>  <URL> (599)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (599)
89371-37-9

>  <ALogP> (599)
-1.197

>  <HBA_Count> (599)
5

>  <HBD_Count> (599)
1

>  <Num_RotatableBonds> (599)
10

>  <Name> (599)
Imidapril HCl

$$$$
PFI-2.cdx
csChFnd80/09011709592D

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M  END
>  <Mol_ID> (600)
601

>  <Formula> (600)
C23H26ClF4N3O3S

>  <MolWeight> (600)
535.9824528

>  <Item Name> (600)
PFI-2 HCl

>  <Catalog Number> (600)
S7294

>  <Target> (600)
Histone Methyltransferase

>  <Form> (600)
Hydrochloride

>  <URL> (600)
http://www.selleckchem.com/products/pfi-2.html

>  <CAS Number> (600)
1627676-59-8

>  <ALogP> (600)
3.268

>  <HBA_Count> (600)
3

>  <HBD_Count> (600)
2

>  <Num_RotatableBonds> (600)
7

$$$$
Tenovin-6.cdx
csChFnd80/09011709592D

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    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
    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
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   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
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (601)
602

>  <Formula> (601)
C25H34N4O2S

>  <MolWeight> (601)
454.62806

>  <Item Name> (601)
Tenovin-6

>  <Catalog Number> (601)
S4900

>  <Synonyms> (601)
N/A

>  <Target> (601)
p53,Sirtuin

>  <Form> (601)
Free Base

>  <URL> (601)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (601)
1011557-82-6

>  <ALogP> (601)
5.7

>  <HBA_Count> (601)
2

>  <HBD_Count> (601)
3

>  <Num_RotatableBonds> (601)
11

$$$$
