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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  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
csChFnd80/08161717552D

 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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   12.4838    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    4.1927    0.0000 C   0  0  0  0  0  0  0  0  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
csChFnd80/08161717552D

 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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   14.4941    0.0024    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
   16.9148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
 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
csChFnd80/08161717552D

 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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  3  8  1  0  0  0  0
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 16 11  1  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
csChFnd80/08161717552D

 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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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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Androgen Receptor

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41

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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

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>  <Name> (42)
Anastrozole.cdx

$$$$
Aprepitant.cdx
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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)
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>  <Name> (45)
Exemestane.cdx

$$$$
Irinotecan.cdx
csChFnd80/08161717552D

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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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    7.0884    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8232    3.1055    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  7 12  1  0  0  0  0
  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  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
 27 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 29 33  1  0  0  0  0
 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
csChFnd80/08161717552D

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    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 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
 24 32  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
csChFnd80/08161717552D

 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
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  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
csChFnd80/08161717552D

 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

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3.821

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2-Methoxyestradiol.cdx

$$$$
Letrozole.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (50)
50

>  <Formula> (50)
C17H11N5

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285.30274

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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

>  <Num_RotatableBonds> (50)
3

>  <Name> (50)
Letrozole.cdx

$$$$
MDV3100.cdx
csChFnd80/08161717552D

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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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4

>  <Name> (51)
MDV3100.cdx

$$$$
Ramelteon.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (52)
52

>  <Formula> (52)
C16H21NO2

>  <MolWeight> (52)
259.34344

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

>  <Catalog Number> (52)
S1259

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

>  <Target> (52)
MT Receptor

>  <Form> (52)
Free Base

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

>  <CAS Number> (52)
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
csChFnd80/08161717552D

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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

>  <Synonyms> (53)
N/A

>  <Target> (53)
Beta Amyloid

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Complex

>  <URL> (53)
http://www.selleckchem.com/products/euk-134.html

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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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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

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0

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Cinacalcet Hydrochloride.cdx

$$$$
Celecoxib.cdx
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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>  <Mol_ID> (57)
57

>  <Formula> (57)
C12H13NO3

>  <MolWeight> (57)
219.23652

>  <Item Name> (57)
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>  <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

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72432-10-1

>  <ALogP> (57)
1.267

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>  <Name> (57)
Aniracetam.cdx

$$$$
Felodipine.cdx
csChFnd80/08161717552D

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M  END
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C18H19Cl2NO4

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384.25376

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Felodipine (Plendil)

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S1885

>  <Synonyms> (58)
Renedil, Feloday

>  <Target> (58)
NULL

>  <Form> (58)
Free Base

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

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

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3.549

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1

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Felodipine.cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/08161717552D

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59

>  <Formula> (59)
C24H25FNNaO4

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433.4477732

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

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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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Loratadine

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Alavert, Claritin

>  <Target> (67)
Histamine Receptor

>  <Form> (67)
Free Base

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

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79794-75-5

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5

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Loratadine(Alavert, Claritin).cdx

$$$$
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csChFnd80/08161717552D

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>  <Mol_ID> (68)
68

>  <Formula> (68)
C21H24NNaO8S

>  <MolWeight> (68)
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>  <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

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0.632

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ON-01910.cdx

$$$$
BMS707035.cdx
csChFnd80/08161717552D

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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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BMS707035.cdx

$$$$
Isotretinoin.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (70)
70

>  <Formula> (70)
C20H28O2

>  <MolWeight> (70)
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>  <Item Name> (70)
Isotretinoin

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

>  <Target> (70)
Hydroxylase

>  <Form> (70)
Free Base

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

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Isotretinoin.cdx

$$$$
Stavudine.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (71)
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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Stavudine.cdx

$$$$
S1130.cdx
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

 25 27  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/08161717552D

 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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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)
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>  <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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

 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
csChFnd80/08161717552D

 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
csChFnd80/08161717552D

 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
csChFnd80/08161717552D

 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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

 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
csChFnd80/08161717552D

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Proteasome

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PLK

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Free Base

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http://www.selleckchem.com/products/GSK461364.html

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GSK 461364.cdx

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SGI 1776 free base.cdx
csChFnd80/08161717552D

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Pim

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OSI 420.cdx
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EGFR

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>  <URL> (120)
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OSI 420.cdx

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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126

>  <Formula> (126)
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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
csChFnd80/08161717552D

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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
csChFnd80/08161717552D

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Istin, Norvasc, Caduet

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Calcium Channel

>  <Form> (128)
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>  <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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csChFnd80/08161717552D

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130

>  <Formula> (130)
C15H20O3

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248.3175

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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

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Parthenolide.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/08161717552D

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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

>  <Name> (131)
Bupivacaine hydrochloride.cdx

$$$$
LY 411575.cdx
csChFnd80/08161717552D

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>  <Item Name> (132)
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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
csChFnd80/08161717552D

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FXR

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Adrenergic Receptor

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M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C35H60Br2N2O4

>  <MolWeight> (137)
732.6699

>  <Item Name> (137)
Pancuronium dibromide

>  <Catalog Number> (137)
S2497

>  <Synonyms> (137)
N/A

>  <Target> (137)
AChR

>  <Form> (137)
di-quaternary-N bromide salt

>  <URL> (137)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

>  <CAS Number> (137)
15500-66-0

>  <ALogP> (137)
-2.043

>  <HBA_Count> (137)
4

>  <HBD_Count> (137)
0

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6

>  <Name> (137)
Pancuronium bromide.cdx

$$$$
Rosiglitazone maleate.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C22H23N3O7S

>  <MolWeight> (138)
473.49892

>  <Item Name> (138)
Rosiglitazone maleate

>  <Catalog Number> (138)
S2505

>  <Synonyms> (138)
N/A

>  <Target> (138)
PPAR

>  <Form> (138)
Maleate

>  <URL> (138)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

>  <CAS Number> (138)
155141-29-0

>  <ALogP> (138)
3.307

>  <HBA_Count> (138)
6

>  <HBD_Count> (138)
1

>  <Num_RotatableBonds> (138)
9

>  <Name> (138)
Rosiglitazone maleate.cdx

$$$$
untitled.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C19H18ClN3O5S

>  <MolWeight> (139)
435.88132

>  <Item Name> (139)
Rivaroxaban (Xarelto)

>  <Catalog Number> (139)
S3002

>  <Synonyms> (139)
N/A

>  <Target> (139)
Factor Xa

>  <Form> (139)
Free Base

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

>  <CAS Number> (139)
366789-02-8

>  <ALogP> (139)
1.797

>  <HBA_Count> (139)
5

>  <HBD_Count> (139)
1

>  <Num_RotatableBonds> (139)
5

>  <Name> (139)
untitled.cdx

$$$$
fty720.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (140)
140

>  <Formula> (140)
C19H34ClNO2

>  <MolWeight> (140)
343.93176

>  <Item Name> (140)
Fingolimod (FTY720) HCl

>  <Catalog Number> (140)
S5002

>  <Synonyms> (140)
Gilenia

>  <Target> (140)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (140)
Hydrochloride

>  <URL> (140)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (140)
4.58

>  <HBA_Count> (140)
0

>  <HBD_Count> (140)
3

>  <Num_RotatableBonds> (140)
12

>  <Name> (140)
fty720.cdx

$$$$
untitled.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (141)
141

>  <Formula> (141)
C15H9FN2O3

>  <MolWeight> (141)
284.2419632

>  <Item Name> (141)
PTC124 (Ataluren)

>  <Catalog Number> (141)
S6003

>  <Synonyms> (141)
N/A

>  <Target> (141)
CFTR

>  <Form> (141)
Free Base

>  <URL> (141)
http://www.selleckchem.com/products/PTC124.html

>  <CAS Number> (141)
775304-57-9

>  <ALogP> (141)
2.98

>  <HBA_Count> (141)
4

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0

>  <Num_RotatableBonds> (141)
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>  <Name> (141)
untitled.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C32H36ClNO8

>  <MolWeight> (142)
598.08314

>  <Item Name> (142)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (142)
S1776

>  <Synonyms> (142)
Fareston, Acapodene

>  <Target> (142)
Estrogen/progestogen Receptor

>  <Form> (142)
Citrate

>  <URL> (142)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (142)
89778-27-8

>  <ALogP> (142)
1.945

>  <HBA_Count> (142)
4

>  <HBD_Count> (142)
0

>  <Num_RotatableBonds> (142)
14

>  <Name> (142)
Toremifene Citrate.cdx

$$$$
Trospium chloride.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C25H30ClNO3

>  <MolWeight> (143)
427.9636

>  <Item Name> (143)
Trospium chloride (Sanctura)

>  <Catalog Number> (143)
S2549

>  <Synonyms> (143)
Sanctura

>  <Target> (143)
AChR

>  <Form> (143)
quaternary-N chloride salt

>  <URL> (143)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

>  <CAS Number> (143)
10405-02-4

>  <ALogP> (143)
-0.324

>  <HBA_Count> (143)
2

>  <HBD_Count> (143)
0

>  <Num_RotatableBonds> (143)
5

>  <Name> (143)
Trospium chloride.cdx

$$$$
GW3965 hydrochloride.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C33H32Cl2F3NO3

>  <MolWeight> (144)
618.5132896

>  <Item Name> (144)
GW3965 HCl

>  <Catalog Number> (144)
S2630

>  <Synonyms> (144)
GW-3965

>  <Target> (144)
Liver X Receptor

>  <Form> (144)
hydrochloride

>  <URL> (144)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (144)
405911-17-3

>  <ALogP> (144)
5.473

>  <HBA_Count> (144)
2

>  <HBD_Count> (144)
0

>  <Num_RotatableBonds> (144)
14

>  <Name> (144)
GW3965 hydrochloride.cdx

$$$$
LY2157299.cdx
csChFnd80/08161717552D

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GABA Receptor

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Chk

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>  <Mol_ID> (173)
173

>  <Formula> (173)
C24H26N2O4

>  <MolWeight> (173)
406.47424

>  <Item Name> (173)
Carvedilol

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S1831

>  <Synonyms> (173)
Coreg, Dilatrend

>  <Target> (173)
Adrenergic Receptor

>  <Form> (173)
Free Base

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

>  <CAS Number> (173)
72956-09-3

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4.014

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3

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CARVEDILOL (carvedilol).cdx

$$$$
SB415286.cdx
csChFnd80/08161717552D

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174

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C16H10ClN3O5

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SB 415286

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S2729

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N/A

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GSK-3

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Free Base

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http://www.selleckchem.com/products/sb-415286.html

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264218-23-7

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2.49

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2

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3

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4

>  <Name> (174)
SB415286.cdx

$$$$
Linagliptin.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (175)
175

>  <Formula> (175)
C25H28N8O2

>  <MolWeight> (175)
472.54222

>  <Item Name> (175)
Linagliptin (BI-1356)

>  <Catalog Number> (175)
S3031

>  <Synonyms> (175)
N/A

>  <Target> (175)
DPP-4

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Free Base

>  <URL> (175)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

>  <CAS Number> (175)
668270-12-0

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1

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5

>  <Name> (175)
Linagliptin.cdx

$$$$
CP868569.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (176)
176

>  <Formula> (176)
C26H29N5O2

>  <MolWeight> (176)
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>  <Item Name> (176)
Crenolanib (CP-868596)

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>  <Synonyms> (176)
N/A

>  <Target> (176)
PDGFR

>  <Form> (176)
Free Base

>  <URL> (176)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

>  <CAS Number> (176)
670220-88-9

>  <ALogP> (176)
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>  <Name> (176)
CP868569.cdx

$$$$
PAC1.cdx
csChFnd80/08161717552D

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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   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
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    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
  1  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
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 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 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
 25 26  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
M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C23H28N4O2

>  <MolWeight> (177)
392.49402

>  <Item Name> (177)
PAC-1

>  <Catalog Number> (177)
S2738

>  <Synonyms> (177)
Procaspase activating compound 1

>  <Target> (177)
Caspase

>  <Form> (177)
Free Base

>  <URL> (177)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (177)
315183-21-2

>  <ALogP> (177)
3.331

>  <HBA_Count> (177)
2

>  <HBD_Count> (177)
2

>  <Num_RotatableBonds> (177)
8

>  <Name> (177)
PAC1.cdx

$$$$
Pramipexole.cdx
csChFnd80/08161717552D

 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> (178)
178

>  <Formula> (178)
C10H17N3S

>  <MolWeight> (178)
211.32708

>  <Item Name> (178)
Pramipexole (Mirapex)

>  <Catalog Number> (178)
S2460

>  <Synonyms> (178)
Mirapexin, Sifrol

>  <Target> (178)
Dopamine Receptor

>  <Form> (178)
Free Base

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

>  <CAS Number> (178)
104632-26-0

>  <ALogP> (178)
1.383

>  <HBA_Count> (178)
1

>  <HBD_Count> (178)
2

>  <Num_RotatableBonds> (178)
3

>  <Name> (178)
Pramipexole.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/08161717552D

 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> (179)
179

>  <Formula> (179)
C42H52N4O12

>  <MolWeight> (179)
804.88188

>  <Item Name> (179)
Formoterol hemifumarate

>  <Catalog Number> (179)
S2020

>  <Synonyms> (179)
N/A

>  <Target> (179)
Adrenergic Receptor

>  <Form> (179)
Hemifumarate

>  <URL> (179)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (179)
43229-80-7

>  <ALogP> (179)
-1.526

>  <HBA_Count> (179)
6

>  <HBD_Count> (179)
8

>  <Num_RotatableBonds> (179)
18

>  <Name> (179)
Formoterol fumarate.cdx

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/08161717552D

 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> (180)
180

>  <Formula> (180)
C18H28N2O7

>  <MolWeight> (180)
384.42412

>  <Item Name> (180)
Enalaprilat dihydrate

>  <Catalog Number> (180)
S1657

>  <Synonyms> (180)
N/A

>  <Target> (180)
RAAS

>  <Form> (180)
Dihydrate

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

>  <CAS Number> (180)
84680-54-6

>  <ALogP> (180)
-1.53

>  <HBA_Count> (180)
3

>  <HBD_Count> (180)
1

>  <Num_RotatableBonds> (180)
8

>  <Name> (180)
ENALAPRILAT (enalaprilat).cdx

$$$$
Esomeprazole sodium.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C17H18N3NaO3S

>  <MolWeight> (181)
367.39789

>  <Item Name> (181)
Esomeprazole Sodium

>  <Catalog Number> (181)
S2233

>  <Synonyms> (181)
N/A

>  <Target> (181)
ATPase

>  <Form> (181)
Sodium salt

>  <URL> (181)
http://www.selleckchem.com/products/Esomeprazole-sodium-Nexium-I.V..html

>  <CAS Number> (181)
161796-78-7

>  <ALogP> (181)
3.008

>  <HBA_Count> (181)
5

>  <HBD_Count> (181)
0

>  <Num_RotatableBonds> (181)
5

>  <Name> (181)
Esomeprazole sodium.cdx

$$$$
Tolfenamic acid.cdx
csChFnd80/08161717552D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C14H12ClNO2

>  <MolWeight> (182)
261.70358

>  <Item Name> (182)
Tolfenamic acid

>  <Catalog Number> (182)
S1959

>  <Synonyms> (182)
N/A

>  <Target> (182)
COX

>  <Form> (182)
Free Base

>  <URL> (182)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (182)
13710-19-5

>  <ALogP> (182)
4.16

>  <HBA_Count> (182)
1

>  <HBD_Count> (182)
1

>  <Num_RotatableBonds> (182)
3

>  <Name> (182)
Tolfenamic acid.cdx

$$$$
Tolvaptan.cdx
csChFnd80/08161717552D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C26H25ClN2O3

>  <MolWeight> (183)
448.9413

>  <Item Name> (183)
Tolvaptan (OPC-41061)

>  <Catalog Number> (183)
S2593

>  <Synonyms> (183)
Samsca

>  <Target> (183)
Estrogen/progestogen Receptor

>  <Form> (183)
Free Base

>  <URL> (183)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

>  <CAS Number> (183)
150683-30-0

>  <ALogP> (183)
5.127

>  <HBA_Count> (183)
2

>  <HBD_Count> (183)
2

>  <Num_RotatableBonds> (183)
3

>  <Name> (183)
Tolvaptan.cdx

$$$$
Gliclazide.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (184)
184

>  <Formula> (184)
C15H21N3O3S

>  <MolWeight> (184)
323.41054

>  <Item Name> (184)
Gliclazide (Diamicron)

>  <Catalog Number> (184)
S2601

>  <Synonyms> (184)
N/A

>  <Target> (184)
Potassium Channel

>  <Form> (184)
Free Base

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

>  <CAS Number> (184)
21187-98-4

>  <ALogP> (184)
1.905

>  <HBA_Count> (184)
3

>  <HBD_Count> (184)
2

>  <Num_RotatableBonds> (184)
3

>  <Name> (184)
Gliclazide.cdx

$$$$
Captopril.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (185)
185

>  <Formula> (185)
C9H15NO3S

>  <MolWeight> (185)
217.2853

>  <Item Name> (185)
Captopril (Capoten)

>  <Catalog Number> (185)
S2051

>  <Synonyms> (185)
N/A

>  <Target> (185)
RAAS

>  <Form> (185)
Free Base

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

>  <CAS Number> (185)
62571-86-2

>  <ALogP> (185)
0.667

>  <HBA_Count> (185)
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0

>  <Num_RotatableBonds> (185)
3

>  <Name> (185)
Captopril.cdx

$$$$
Cyproterone acetate.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C24H29ClO4

>  <MolWeight> (186)
416.93766

>  <Item Name> (186)
Cyproterone acetate

>  <Catalog Number> (186)
S2042

>  <Synonyms> (186)
N/A

>  <Target> (186)
Androgen Receptor/P450

>  <Form> (186)
Free Base

>  <URL> (186)
http://www.selleckchem.com/products/cyproterone-acetate.html

>  <CAS Number> (186)
427-51-0

>  <ALogP> (186)
3.314

>  <HBA_Count> (186)
4

>  <HBD_Count> (186)
0

>  <Num_RotatableBonds> (186)
3

>  <Name> (186)
Cyproterone acetate.cdx

$$$$
Memantine HCl.cdx
csChFnd80/08161717552D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C12H22ClN

>  <MolWeight> (187)
215.76278

>  <Item Name> (187)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (187)
S2043

>  <Synonyms> (187)
N/A

>  <Target> (187)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (187)
Hydrochloride

>  <URL> (187)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (187)
41100-52-1

>  <ALogP> (187)
2.289

>  <HBA_Count> (187)
0

>  <HBD_Count> (187)
1

>  <Num_RotatableBonds> (187)
0

>  <Name> (187)
Memantine HCl.cdx

$$$$

csChFnd80/08161717552D

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M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C58H66O15S2

>  <MolWeight> (188)
1067.26564

>  <Item Name> (188)
TAK-875

>  <Catalog Number> (188)
S2637

>  <Synonyms> (188)
N/A

>  <Target> (188)
GPR

>  <Form> (188)
Hydrate

>  <URL> (188)
http://www.selleckchem.com/products/tak-875.html

>  <CAS Number> (188)
1374598-80-7

>  <ALogP> (188)
9.968

>  <HBA_Count> (188)
12

>  <HBD_Count> (188)
0

>  <Num_RotatableBonds> (188)
22

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/08161717552D

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GluR

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FGFR

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M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C23H20F3N5O2S2

>  <MolWeight> (205)
519.5624096

>  <Item Name> (205)
Dabrafenib (GSK2118436)

>  <Catalog Number> (205)
S2807

>  <Synonyms> (205)
N/A

>  <Target> (205)
Raf

>  <Form> (205)
Free Base

>  <URL> (205)
http://www.selleckchem.com/products/dabrafenib-gsk2118436a.html

>  <CAS Number> (205)
1195765-45-7

>  <ALogP> (205)
5.377

>  <HBA_Count> (205)
5

>  <HBD_Count> (205)
2

>  <Num_RotatableBonds> (205)
6

>  <Name> (205)
GSK2118436.cdx

$$$$
AG-879.cdx
csChFnd80/08161717552D

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  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C18H24N2OS

>  <MolWeight> (206)
316.46096

>  <Item Name> (206)
Tyrphostin AG 879 (AG 879)

>  <Catalog Number> (206)
S2816

>  <Synonyms> (206)
N/A

>  <Target> (206)
HER2

>  <Form> (206)
Free Base

>  <URL> (206)
http://www.selleckchem.com/products/tyrphostin-ag-879-ag-879.html

>  <CAS Number> (206)
148741-30-4

>  <ALogP> (206)
4.565

>  <HBA_Count> (206)
0

>  <HBD_Count> (206)
2

>  <Num_RotatableBonds> (206)
4

>  <Name> (206)
AG-879.cdx

$$$$
vildagliptin.cdx
csChFnd80/08161717552D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C17H25N3O2

>  <MolWeight> (207)
303.3993

>  <Item Name> (207)
Vildagliptin (LAF-237)

>  <Catalog Number> (207)
S3033

>  <Synonyms> (207)
Galvus

>  <Target> (207)
DPP-4

>  <Form> (207)
Free Base

>  <URL> (207)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

>  <CAS Number> (207)
274901-16-5

>  <ALogP> (207)
0.179

>  <HBA_Count> (207)
1

>  <HBD_Count> (207)
1

>  <Num_RotatableBonds> (207)
3

>  <Name> (207)
vildagliptin.cdx

$$$$
Daunomycin HCL.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C27H30ClNO10

>  <MolWeight> (208)
563.9808

>  <Item Name> (208)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (208)
S3035

>  <Synonyms> (208)
N/A

>  <Target> (208)
Telomerase

>  <Form> (208)
Hydrochloride

>  <URL> (208)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (208)
23541-50-6

>  <ALogP> (208)
1.01

>  <HBA_Count> (208)
6

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4

>  <Num_RotatableBonds> (208)
4

>  <Name> (208)
Daunomycin HCL.cdx

$$$$
NVP-TAE226.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (213)
213

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C23H36N2O2

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Finasteride

>  <Catalog Number> (213)
S1197

>  <Synonyms> (213)
N/A

>  <Target> (213)
5-alpha Reductase

>  <Form> (213)
Free Base

>  <URL> (213)
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>  <CAS Number> (213)
98319-26-7

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2

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2

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Finasteride.cdx

$$$$
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csChFnd80/08161717552D

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>  <Item Name> (214)
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>  <Catalog Number> (214)
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>  <Synonyms> (214)
Alphacaine, Xylocaine, lignocaine

>  <Target> (214)
Histamine Receptor

>  <Form> (214)
Free Base

>  <URL> (214)
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>  <CAS Number> (214)
137-58-6

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1

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ALPHACAINE (lidocaine).cdx

$$$$
Tioxolone.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (215)
215

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C7H4O3S

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Tioxolone

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S2603

>  <Synonyms> (215)
N/A

>  <Target> (215)
Carbonic Anhydrase

>  <Form> (215)
Free Base

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

>  <CAS Number> (215)
4991-65-5

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2

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0

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Tioxolone.cdx

$$$$
ADX47273.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (216)
216

>  <Formula> (216)
C20H17F2N3O2

>  <MolWeight> (216)
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>  <Item Name> (216)
ADX-47273

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S2690

>  <Synonyms> (216)
N/A

>  <Target> (216)
GluR

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/adx-47273.html

>  <CAS Number> (216)
851881-60-2

>  <ALogP> (216)
3.577

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4

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0

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3

>  <Name> (216)
ADX47273.cdx

$$$$
TPCA-1.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (217)
217

>  <Formula> (217)
C12H10FN3O2S

>  <MolWeight> (217)
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S2824

>  <Synonyms> (217)
N/A

>  <Target> (217)
IKK

>  <Form> (217)
Free Base

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

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

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2

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TPCA-1.cdx

$$$$
Entacapone.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (218)
218

>  <Formula> (218)
C14H15N3O5

>  <MolWeight> (218)
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>  <Item Name> (218)
Entacapone

>  <Catalog Number> (218)
S3147

>  <Synonyms> (218)
N/A

>  <Target> (218)
Histone Methyltransferase

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/entacapone.html

>  <CAS Number> (218)
130929-57-6

>  <ALogP> (218)
1.658

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1

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>  <Name> (218)
Entacapone.cdx

$$$$
Gliquidone.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C27H33N3O6S

>  <MolWeight> (219)
527.63242

>  <Item Name> (219)
Gliquidone

>  <Catalog Number> (219)
S3151

>  <Synonyms> (219)
Glurenorm

>  <Target> (219)
Potassium Channel

>  <Form> (219)
Free Base

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

>  <CAS Number> (219)
33342-05-1

>  <ALogP> (219)
4.214

>  <HBA_Count> (219)
6

>  <HBD_Count> (219)
2

>  <Num_RotatableBonds> (219)
7

>  <Name> (219)
Gliquidone.cdx

$$$$
Brinzolamide.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C12H21N3O5S3

>  <MolWeight> (220)
383.50724

>  <Item Name> (220)
Brinzolamide

>  <Catalog Number> (220)
S3178

>  <Synonyms> (220)
Azopt

>  <Target> (220)
Carbonic Anhydrase

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (220)
138890-62-7

>  <ALogP> (220)
-0.772

>  <HBA_Count> (220)
5

>  <HBD_Count> (220)
2

>  <Num_RotatableBonds> (220)
7

>  <Name> (220)
Brinzolamide.cdx

$$$$
AZD 6482.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C22H24N4O4

>  <MolWeight> (221)
408.45036

>  <Item Name> (221)
AZD6482

>  <Catalog Number> (221)
S1462

>  <Synonyms> (221)
N/A

>  <Target> (221)
PI3K

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/azd6482.html

>  <CAS Number> (221)
1173900-33-8

>  <ALogP> (221)
2.003

>  <HBA_Count> (221)
4

>  <HBD_Count> (221)
1

>  <Num_RotatableBonds> (221)
5

>  <Name> (221)
AZD 6482.cdx

$$$$
Moclobemide.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (222)
222

>  <Formula> (222)
C13H17ClN2O2

>  <MolWeight> (222)
268.73928

>  <Item Name> (222)
Moclobemide (Ro 111163)

>  <Catalog Number> (222)
S3212

>  <Synonyms> (222)
N/A

>  <Target> (222)
MAO

>  <Form> (222)
Free Base

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

>  <CAS Number> (222)
71320-77-9

>  <ALogP> (222)
1.528

>  <HBA_Count> (222)
2

>  <HBD_Count> (222)
1

>  <Num_RotatableBonds> (222)
4

>  <Name> (222)
Moclobemide.cdx

$$$$
BML-190.cdx
csChFnd80/08161717552D

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228

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C22H34O7

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Forskolin

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S2449

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Coleonol

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cAMP

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Free Base

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

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66575-29-9

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0.837

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2

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Forskolin.cdx

$$$$
U-104.cdx
csChFnd80/08161717552D

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229

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U-104

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S2866

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N/A

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Carbonic Anhydrase

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Free Base

>  <URL> (229)
http://www.selleckchem.com/products/u-104.html

>  <CAS Number> (229)
178606-66-1

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1.433

>  <HBA_Count> (229)
3

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3

>  <Num_RotatableBonds> (229)
3

>  <Name> (229)
U-104.cdx

$$$$
MRS 2578.cdx
csChFnd80/08161717552D

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230

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>  <MolWeight> (230)
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S2855

>  <Synonyms> (230)
N/A

>  <Target> (230)
P2 Receptor

>  <Form> (230)
Free Base

>  <URL> (230)
http://www.selleckchem.com/products/mrs-2578.html

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711019-86-2

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>  <Name> (230)
MRS 2578.cdx

$$$$
GW4064.cdx
csChFnd80/08161717552D

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231

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C28H22Cl3NO4

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FXR

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Free Base

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http://www.selleckchem.com/products/gw-4064.html

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278779-30-9

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GW4064.cdx

$$$$
VU 0364770.cdx
csChFnd80/08161717552D

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5-HT Receptor

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SB 742457.cdx

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ZM306416.cdx
csChFnd80/08161717552D

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VEGFR

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Levosulpiride.cdx
csChFnd80/08161717552D

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Levosulpiride (Levogastrol)

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Dopamine Receptor

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Levosulpiride.cdx

$$$$
Trimebutine.cdx
csChFnd80/08161717552D

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Opioid Receptor

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Naltrexone HCl

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S2103

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N/A

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Opioid Receptor

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HCl

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16676-29-2

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$$$$
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csChFnd80/08161717552D

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C13H9ClN2O3

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GW9662

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S2915

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N/A

>  <Target> (242)
PPAR

>  <Form> (242)
Free Base

>  <URL> (242)
http://www.selleckchem.com/products/gw9662.html

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22978-25-2

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GW9662.cdx

$$$$
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PKC

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Free Base

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>  <Name> (243)
Go 6983.cdx

$$$$
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>  <Name> (244)
ML 161.cdx

$$$$
HC 030031.cdx
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M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C22H21N3O4

>  <MolWeight> (250)
391.41984

>  <Item Name> (250)
Icotinib

>  <Catalog Number> (250)
S2922

>  <Synonyms> (250)
BPI-2009H

>  <Target> (250)
EGFR

>  <Form> (250)
Free Base

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

>  <CAS Number> (250)
610798-31-7

>  <ALogP> (250)
4.128

>  <HBA_Count> (250)
6

>  <HBD_Count> (250)
1

>  <Num_RotatableBonds> (250)
2

>  <Name> (250)
icotinib.cdx

$$$$
Fluvoxamine maleate.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (251)
251

>  <Formula> (251)
C19H25F3N2O6

>  <MolWeight> (251)
434.4068096

>  <Item Name> (251)
Fluvoxamine maleate

>  <Catalog Number> (251)
S1336

>  <Synonyms> (251)
Luvox

>  <Target> (251)
5-HT Receptor

>  <Form> (251)
Maleate

>  <URL> (251)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

>  <CAS Number> (251)
61718-82-9

>  <ALogP> (251)
0.111

>  <HBA_Count> (251)
5

>  <HBD_Count> (251)
1

>  <Num_RotatableBonds> (251)
12

>  <Name> (251)
Fluvoxamine maleate.cdx

$$$$
Oxcarbazepine.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C15H12N2O2

>  <MolWeight> (252)
252.26798

>  <Item Name> (252)
Oxcarbazepine

>  <Catalog Number> (252)
S1391

>  <Synonyms> (252)
Trileptal

>  <Target> (252)
Sodium Channel

>  <Form> (252)
Free Base

>  <URL> (252)
http://www.selleckchem.com/products/Oxcarbazepine.html

>  <CAS Number> (252)
28721-07-5

>  <ALogP> (252)
2.131

>  <HBA_Count> (252)
2

>  <HBD_Count> (252)
1

>  <Num_RotatableBonds> (252)
0

>  <Name> (252)
Oxcarbazepine.cdx

$$$$
H-89.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (253)
253

>  <Formula> (253)
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>  <MolWeight> (253)
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>  <Item Name> (253)
H 89 2HCl

>  <Catalog Number> (253)
S1582

>  <Synonyms> (253)
N/A

>  <Target> (253)
S6 Kinase

>  <Form> (253)
Dihydrochloride

>  <URL> (253)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

>  <CAS Number> (253)
130964-39-5

>  <ALogP> (253)
3.665

>  <HBA_Count> (253)
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2

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8

>  <Name> (253)
H-89.cdx

$$$$
Linezolid.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C23H23N7O5

>  <MolWeight> (254)
477.47262

>  <Item Name> (254)
Pralatrexate(Folotyn)

>  <Catalog Number> (254)
S1497

>  <Synonyms> (254)
Folotyn

>  <Target> (254)
DHFR

>  <Form> (254)
Free Base

>  <URL> (254)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (254)
146464-95-1

>  <ALogP> (254)
1.94

>  <HBA_Count> (254)
7

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3

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10

>  <Name> (254)
Linezolid.cdx

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C19H29ClN2O4

>  <MolWeight> (255)
384.89756

>  <Item Name> (255)
Roxatidine acetate HCl

>  <Catalog Number> (255)
S1880

>  <Synonyms> (255)
N/A

>  <Target> (255)
Histamine Receptor

>  <Form> (255)
Hydrochloride

>  <URL> (255)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

>  <CAS Number> (255)
93793-83-0

>  <ALogP> (255)
2.148

>  <HBA_Count> (255)
4

>  <HBD_Count> (255)
1

>  <Num_RotatableBonds> (255)
10

>  <Name> (255)
Roxatidine acetate hydrochloride.cdx

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C17H20N2O2

>  <MolWeight> (256)
284.3529

>  <Item Name> (256)
Tropicamide

>  <Catalog Number> (256)
S1913

>  <Synonyms> (256)
N/A

>  <Target> (256)
AChR

>  <Form> (256)
Free Base

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

>  <CAS Number> (256)
1508-75-4

>  <ALogP> (256)
1.432

>  <HBA_Count> (256)
2

>  <HBD_Count> (256)
1

>  <Num_RotatableBonds> (256)
6

>  <Name> (256)
MYDRIACYL (tropicamide).cdx

$$$$
Rebamipide.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (257)
257

>  <Formula> (257)
C19H15ClN2O4

>  <MolWeight> (257)
370.7864

>  <Item Name> (257)
Rebamipide

>  <Catalog Number> (257)
S2032

>  <Synonyms> (257)
N/A

>  <Target> (257)
Others

>  <Form> (257)
Free Base

>  <URL> (257)
http://www.selleckchem.com/products/rebamipide.html

>  <CAS Number> (257)
90098-04-7

>  <ALogP> (257)
2.606

>  <HBA_Count> (257)
3

>  <HBD_Count> (257)
2

>  <Num_RotatableBonds> (257)
5

>  <Name> (257)
Rebamipide.cdx

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C24H36O5

>  <MolWeight> (258)
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>  <Item Name> (258)
Lovastatin (Mevacor)

>  <Catalog Number> (258)
S2061

>  <Synonyms> (258)
N/A

>  <Target> (258)
HMG-CoA Reductase

>  <Form> (258)
Free Base

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

>  <CAS Number> (258)
75330-75-5

>  <ALogP> (258)
4.218

>  <HBA_Count> (258)
4

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1

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7

>  <Name> (258)
ADENOSINE (adenosine).cdx

$$$$
Lafutidine.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C22H29N3O4S

>  <MolWeight> (259)
431.54836

>  <Item Name> (259)
Lafutidine

>  <Catalog Number> (259)
S2065

>  <Synonyms> (259)
N/A

>  <Target> (259)
Histamine Receptor

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/lafutidine.html

>  <CAS Number> (259)
118288-08-7

>  <ALogP> (259)
1.987

>  <HBA_Count> (259)
5

>  <HBD_Count> (259)
1

>  <Num_RotatableBonds> (259)
11

>  <Name> (259)
Lafutidine.cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C66H68CaF2N4O10

>  <MolWeight> (260)
1155.3417264

>  <Item Name> (260)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (260)
S2077

>  <Synonyms> (260)
N/A

>  <Target> (260)
HMG-CoA Reductase

>  <Form> (260)
Calcium

>  <URL> (260)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (260)
134523-03-8

>  <ALogP> (260)
8.163

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>  <Name> (260)
Atorvastatin calcium.cdx

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (261)
261

>  <Formula> (261)
C13H17ClN2

>  <MolWeight> (261)
236.74048

>  <Item Name> (261)
Dexmedetomidine HCl (Precedex)

>  <Catalog Number> (261)
S2090

>  <Synonyms> (261)
N/A

>  <Target> (261)
Androgen Receptor

>  <Form> (261)
HCl

>  <URL> (261)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

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145108-58-3

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3.378

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Dexmedetomidine hydrochloride.cdx

$$$$
Rasagiline mesylate.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C13H17NO3S

>  <MolWeight> (262)
267.34398

>  <Item Name> (262)
Rasagiline mesylate

>  <Catalog Number> (262)
S2102

>  <Synonyms> (262)
N/A

>  <Target> (262)
MAO

>  <Form> (262)
Mesylate

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

>  <CAS Number> (262)
161735-79-1

>  <ALogP> (262)
2.705

>  <HBA_Count> (262)
0

>  <HBD_Count> (262)
1

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2

>  <Name> (262)
Rasagiline mesylate.cdx

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/08161717552D

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>  <Mol_ID> (263)
263

>  <Formula> (263)
C19H19N3O6

>  <MolWeight> (263)
385.37066

>  <Item Name> (263)
Nilvadipine (ARC029)

>  <Catalog Number> (263)
S2721

>  <Synonyms> (263)
N/A

>  <Target> (263)
Calcium Channel

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/nilvadipine-arc029.html

>  <CAS Number> (263)
75530-68-6

>  <ALogP> (263)
2.087

>  <HBA_Count> (263)
4

>  <HBD_Count> (263)
1

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>  <Name> (263)
ARC029(Nilvadipine).cdx

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/08161717552D

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>  <Mol_ID> (264)
264

>  <Formula> (264)
C11H6F3NO2S

>  <MolWeight> (264)
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>  <Item Name> (264)
SMI-4a

>  <Catalog Number> (264)
S8005

>  <Synonyms> (264)
N/A

>  <Target> (264)
Pim

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/smi-4a.html

>  <CAS Number> (264)
438190-29-5

>  <ALogP> (264)
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>  <Name> (264)
pim inhibitor I(SMI-4a).cdx

$$$$
VE-821.cdx
csChFnd80/08161717552D

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265

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>  <MolWeight> (265)
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VE-821

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>  <Target> (265)
ATM/ATR

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Free Base

>  <URL> (265)
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>  <CAS Number> (265)
1232410-49-9

>  <ALogP> (265)
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VE-821.cdx

$$$$
Apoptosis Activator II.cdx
csChFnd80/08161717552D

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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C15H9Cl2NO2

>  <MolWeight> (266)
306.14346

>  <Item Name> (266)
Apoptosis Activator 2

>  <Catalog Number> (266)
S2927

>  <Synonyms> (266)
N/A

>  <Target> (266)
Caspase

>  <Form> (266)
Free Base

>  <URL> (266)
http://www.selleckchem.com/products/apoptosis-activator-2.html

>  <CAS Number> (266)
79183-19-0

>  <ALogP> (266)
3.788

>  <HBA_Count> (266)
2

>  <HBD_Count> (266)
0

>  <Num_RotatableBonds> (266)
2

>  <Name> (266)
Apoptosis Activator II.cdx

$$$$
GNF-2.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C18H13F3N4O2

>  <MolWeight> (267)
374.3166296

>  <Item Name> (267)
GNF-2

>  <Catalog Number> (267)
S2899

>  <Synonyms> (267)
N/A

>  <Target> (267)
Bcr-Abl

>  <Form> (267)
Free Base

>  <URL> (267)
http://www.selleckchem.com/products/gnf-2.html

>  <CAS Number> (267)
778270-11-4

>  <ALogP> (267)
5.209

>  <HBA_Count> (267)
4

>  <HBD_Count> (267)
2

>  <Num_RotatableBonds> (267)
6

>  <Name> (267)
GNF-2.cdx

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/08161717552D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.6095   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  1  0  0  0
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M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C23H30ClN7O6

>  <MolWeight> (268)
535.9806

>  <Item Name> (268)
CGS 21680 HCl

>  <Catalog Number> (268)
S2153

>  <Synonyms> (268)
N/A

>  <Target> (268)
5-alpha Reductase

>  <Form> (268)
Hydrochloride

>  <URL> (268)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

>  <CAS Number> (268)
124431-80-7

>  <ALogP> (268)
0.911

>  <HBA_Count> (268)
6

>  <HBD_Count> (268)
5

>  <Num_RotatableBonds> (268)
10

>  <Name> (268)
CGS-21680 hydrochloride.cdx

$$$$

csChFnd80/08161717552D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C22H23ClKN6O

>  <MolWeight> (269)
462.00892

>  <Item Name> (269)
Losartan potassium

>  <Catalog Number> (269)
S1359

>  <Synonyms> (269)
Cozaar

>  <Target> (269)
RAAS

>  <Form> (269)
Potassium salt

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

>  <CAS Number> (269)
124750-99-8

>  <ALogP> (269)
4.241

>  <HBA_Count> (269)
4

>  <HBD_Count> (269)
2

>  <Num_RotatableBonds> (269)
8

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/08161717552D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C13H13ClN2O2

>  <MolWeight> (270)
264.70752

>  <Item Name> (270)
Ozagrel HCl

>  <Catalog Number> (270)
S2067

>  <Synonyms> (270)
N/A

>  <Target> (270)
P450 (e.g. CYP17)

>  <Form> (270)
HCl

>  <URL> (270)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

>  <CAS Number> (270)
78712-43-3

>  <ALogP> (270)
1.986

>  <HBA_Count> (270)
2

>  <HBD_Count> (270)
0

>  <Num_RotatableBonds> (270)
4

>  <Name> (270)
Ozagrel hydrochloride.cdx

$$$$
OSI-906.cdx
csChFnd80/08161717552D

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GPR

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PPAR

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flt-3 inhibitor I(TCS 359).cdx
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FLT3

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301305-73-7

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flt-3 inhibitor I(TCS 359).cdx

$$$$
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$$$$
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Estrogen/progestin receptor

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284

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S4908

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N/A

>  <Target> (284)
Topoisomerase

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Free Base

>  <URL> (284)
http://www.selleckchem.com/products/sn-38.html

>  <CAS Number> (284)
86639-52-3

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1

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SN-38.cdx

$$$$
sertraline hydrochloride.cdx
csChFnd80/08161717552D

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285

>  <Formula> (285)
C17H18Cl3N

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Sertraline HCl

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S4053

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N/A

>  <Target> (285)
5-HT Receptor

>  <Form> (285)
HCl

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

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>  <Name> (285)
sertraline hydrochloride.cdx

$$$$
ABT-199.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (286)
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>  <MolWeight> (286)
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>  <Item Name> (286)
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>  <Target> (286)
Bcl-2

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Free Base

>  <URL> (286)
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>  <CAS Number> (286)
1257044-40-8

>  <ALogP> (286)
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13

>  <Name> (286)
ABT-199.cdx

$$$$
Birinapant (TL32711).cdx
csChFnd80/08161717552D

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Caspase

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SGLT

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Empagliflozin (BI10773).cdx

$$$$
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BET

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M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C24H28ClN5O2

>  <MolWeight> (290)
453.96442

>  <Item Name> (290)
GSK J4 HCl

>  <Catalog Number> (290)
S7070

>  <Synonyms> (290)
N/A

>  <Target> (290)
Histone Demethylase

>  <Form> (290)
Hydrochloride

>  <URL> (290)
http://www.selleckchem.com/products/gsk-j4-hcl.html

>  <CAS Number> (290)
1373423-53-0(free base)

>  <ALogP> (290)
4.663

>  <HBA_Count> (290)
5

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1

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8

>  <Name> (290)
GSK J4 HCL.cdx

$$$$
STATTIC.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C8H5NO4S

>  <MolWeight> (291)
211.1946

>  <Item Name> (291)
Stattic

>  <Catalog Number> (291)
S7024

>  <Synonyms> (291)
N/A

>  <Target> (291)
STAT

>  <Form> (291)
Free Base

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

>  <CAS Number> (291)
19983-44-9

>  <ALogP> (291)
0.939

>  <HBA_Count> (291)
2

>  <HBD_Count> (291)
0

>  <Num_RotatableBonds> (291)
1

>  <Name> (291)
STATTIC.cdx

$$$$
Tariquidar.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C38H38N4O6

>  <MolWeight> (292)
646.73152

>  <Item Name> (292)
Tariquidar

>  <Catalog Number> (292)
S8028

>  <Synonyms> (292)
N/A

>  <Target> (292)
P-gp

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/tariquidar.html

>  <CAS Number> (292)
206873-63-4

>  <ALogP> (292)
5.573

>  <HBA_Count> (292)
7

>  <HBD_Count> (292)
2

>  <Num_RotatableBonds> (292)
11

>  <Name> (292)
Tariquidar.cdx

$$$$
Aminosalicylate sodium.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C7H6NNaO3

>  <MolWeight> (293)
175.11721

>  <Item Name> (293)
Sodium 4-Aminosalicylate

>  <Catalog Number> (293)
S4073

>  <Synonyms> (293)
PAS Sodium

>  <Target> (293)
NF-¦ÊB

>  <Form> (293)
Sodium Salt

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

>  <CAS Number> (293)
133-10-8

>  <ALogP> (293)
-1.003

>  <HBA_Count> (293)
0

>  <HBD_Count> (293)
2

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1

>  <Name> (293)
Aminosalicylate sodium.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C16H22ClNO2

>  <MolWeight> (294)
295.80438

>  <Item Name> (294)
Propranolol HCl

>  <Catalog Number> (294)
S4076

>  <Synonyms> (294)
N/A

>  <Target> (294)
Adrenergic Receptor

>  <Form> (294)
Hydrochloride

>  <URL> (294)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (294)
318-98-9

>  <ALogP> (294)
2.922

>  <HBA_Count> (294)
1

>  <HBD_Count> (294)
2

>  <Num_RotatableBonds> (294)
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>  <Name> (294)
Propranolol HCl.cdx

$$$$
GW2580.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (295)
295

>  <Formula> (295)
C20H22N4O3

>  <MolWeight> (295)
366.41368

>  <Item Name> (295)
GW2580

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S8042

>  <Synonyms> (295)
N/A

>  <Target> (295)
CSF-1R

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/gw2580.html

>  <CAS Number> (295)
870483-87-7

>  <ALogP> (295)
3.127

>  <HBA_Count> (295)
5

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2

>  <Num_RotatableBonds> (295)
7

>  <Name> (295)
GW2580.cdx

$$$$
Ticagrelor.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (296)
296

>  <Formula> (296)
C23H28F2N6O4S

>  <MolWeight> (296)
522.5680264

>  <Item Name> (296)
Ticagrelor

>  <Catalog Number> (296)
S4079

>  <Synonyms> (296)
AZD6140

>  <Target> (296)
P2 Receptor

>  <Form> (296)
Free Base

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

>  <CAS Number> (296)
274693-27-5

>  <ALogP> (296)
2.843

>  <HBA_Count> (296)
5

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4

>  <Num_RotatableBonds> (296)
10

>  <Name> (296)
Ticagrelor.cdx

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/08161717552D

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>  <Mol_ID> (297)
297

>  <Formula> (297)
C12H11N7

>  <MolWeight> (297)
253.26264

>  <Item Name> (297)
Triamterene

>  <Catalog Number> (297)
S4080

>  <Synonyms> (297)
N/A

>  <Target> (297)
Sodium Channel

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/triamterene.html

>  <CAS Number> (297)
396-01-0

>  <ALogP> (297)
1.017

>  <HBA_Count> (297)
4

>  <HBD_Count> (297)
3

>  <Num_RotatableBonds> (297)
1

>  <Name> (297)
DYRENIUM (triamterene).cdx

$$$$
Tolazoline HCl.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (298)
298

>  <Formula> (298)
C10H13ClN2

>  <MolWeight> (298)
196.67662

>  <Item Name> (298)
Tolazoline HCl

>  <Catalog Number> (298)
S4124

>  <Synonyms> (298)
N/A

>  <Target> (298)
Adrenergic Receptor

>  <Form> (298)
Hydrochloride

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

>  <CAS Number> (298)
59-97-2

>  <ALogP> (298)
1.533

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1

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1

>  <Num_RotatableBonds> (298)
2

>  <Name> (298)
Tolazoline HCl.cdx

$$$$
AMG-517.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (299)
299

>  <Formula> (299)
C20H13F3N4O2S

>  <MolWeight> (299)
430.4030296

>  <Item Name> (299)
AMG-517

>  <Catalog Number> (299)
S7115

>  <Synonyms> (299)
N/A

>  <Target> (299)
TRPV

>  <Form> (299)
Free Base

>  <URL> (299)
https://www.selleckchem.com/products/amg-517.html

>  <CAS Number> (299)
659730-32-2

>  <ALogP> (299)
4.785

>  <HBA_Count> (299)
5

>  <HBD_Count> (299)
1

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DNA Methyltransferase

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PARP

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Lomeguatrib

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S8056

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PaTrin-2

>  <Target> (326)
DNA Methyltransferase

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/lomeguatrib.html

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192441-08-0

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2.131

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4

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2

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3

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192441-08-0.cdx

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327

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C11H14N4S

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S7149

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N/A

>  <Target> (327)
p53

>  <Form> (327)
Free Base

>  <URL> (327)
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71555-25-4

>  <ALogP> (327)
1.906

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2

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1

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4

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NSC319726.cdx

$$$$
S4246.cdx
csChFnd80/08161717552D

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328

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C9H12ClNR

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Tranylcypromine (2-PCPA) HCl

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N/A

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MAO

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Hydrochloride

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4548-34-9

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S4246.cdx

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csChFnd80/08161717552D

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>  <Mol_ID> (329)
329

>  <Formula> (329)
C15H11ClN2OS

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SKI II

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SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (329)
S1P Receptor

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Free Base

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330

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C17H17BrN2O5

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S1071

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Bcl-2

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csChFnd80/08161717552D

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>  <Item Name> (331)
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GPR
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M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C15H22N2O2

>  <MolWeight> (336)
262.34738

>  <Item Name> (336)
Ferrostatin-1 (Fer-1)

>  <Catalog Number> (336)
S7243

>  <Synonyms> (336)
N/A

>  <Target> (336)
Ferroptosis

>  <Form> (336)
Free Base

>  <URL> (336)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

>  <CAS Number> (336)
347174-05-4

>  <ALogP> (336)
2.954

>  <HBA_Count> (336)
2

>  <HBD_Count> (336)
2

>  <Num_RotatableBonds> (336)
5

>  <Name> (336)
Ferrostatin-1 (Fer-1).cdx

$$$$
dynasore .cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (337)
337

>  <Formula> (337)
C18H14N2O4

>  <MolWeight> (337)
322.31476

>  <Item Name> (337)
Dynasore

>  <Catalog Number> (337)
S8047

>  <Synonyms> (337)
N/A

>  <Target> (337)
Dynamin

>  <Form> (337)
Free Base

>  <URL> (337)
http://www.selleckchem.com/products/dynasore.html

>  <CAS Number> (337)
304448-55-3

>  <ALogP> (337)
2.865

>  <HBA_Count> (337)
2

>  <HBD_Count> (337)
4

>  <Num_RotatableBonds> (337)
3

>  <Name> (337)
dynasore .cdx

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C12H11N3O

>  <MolWeight> (338)
213.23524

>  <Item Name> (338)
PluriSIn #1 (NSC 14613)

>  <Catalog Number> (338)
S8076

>  <Synonyms> (338)
N/A

>  <Target> (338)
Dehydrogenase

>  <Form> (338)
Free Base

>  <URL> (338)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

>  <CAS Number> (338)
91396-88-2

>  <ALogP> (338)
1.486

>  <HBA_Count> (338)
2

>  <HBD_Count> (338)
2

>  <Num_RotatableBonds> (338)
3

>  <Name> (338)
PluriSln 1(NSC 14613).cdx

$$$$
SGC 0946.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C28H40BrN7O4

>  <MolWeight> (339)
618.5657

>  <Item Name> (339)
SGC 0946

>  <Catalog Number> (339)
S7079

>  <Synonyms> (339)
N/A

>  <Target> (339)
Histone Methyltransferase

>  <Form> (339)
Free Base

>  <URL> (339)
http://www.selleckchem.com/products/sgc-0946.html

>  <ALogP> (339)
3.278

>  <HBA_Count> (339)
4

>  <HBD_Count> (339)
5

>  <Num_RotatableBonds> (339)
10

>  <Name> (339)
SGC 0946.cdx

$$$$
Erastin.cdx
csChFnd80/08161717552D

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GPR

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AZD1981.cdx

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Golgicide A

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S7266

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N/A

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ATPase

>  <Form> (345)
Free Base

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1139889-93-2

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3.253

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Golgicide A.cdx

$$$$
EHop-016.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (346)
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Rac

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Free Base

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EHop-016.cdx

$$$$
KPT-185.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (347)
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CRM1

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1333151-73-7

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KPT-185.cdx

$$$$
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csChFnd80/08161717552D

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CRM1

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KPT-276.cdx

$$$$
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CRM1

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KPT-330.cdx

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p97

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MNK

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csChFnd80/08161717552D

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Cysteine Protease

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$$$$
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csChFnd80/08161717552D

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DPP-4

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HSP

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DUB

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M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C24H23ClO2

>  <MolWeight> (419)
378.89122

>  <Item Name> (419)
Ospemifene

>  <Catalog Number> (419)
S4285

>  <Synonyms> (419)
N/A

>  <Target> (419)
Estrogen/progestogen Receptor

>  <Form> (419)
Free Base

>  <URL> (419)
http://www.selleckchem.com/products/ospemifene.html

>  <CAS Number> (419)
128607-22-7

>  <ALogP> (419)
5.62

>  <HBA_Count> (419)
1

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1

>  <Num_RotatableBonds> (419)
8

>  <Name> (419)
Ospemifene.cdx

$$$$
SB-3CT.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C15H14O3S2

>  <MolWeight> (420)
306.39986

>  <Item Name> (420)
SB-3CT

>  <Catalog Number> (420)
S7430

>  <Synonyms> (420)
N/A

>  <Target> (420)
MMP

>  <Form> (420)
Free Base

>  <URL> (420)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (420)
292605-14-2

>  <ALogP> (420)
3.377

>  <HBA_Count> (420)
3

>  <HBD_Count> (420)
0

>  <Num_RotatableBonds> (420)
5

>  <Name> (420)
SB-3CT.cdx

$$$$
MetoclopraMide HCl.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (421)
421

>  <Formula> (421)
C14H23Cl2N3O2

>  <MolWeight> (421)
336.25732

>  <Item Name> (421)
MetoclopraMide HCl

>  <Catalog Number> (421)
S4289

>  <Synonyms> (421)
N/A

>  <Target> (421)
Dopamine Receptor

>  <Form> (421)
Hydrochloride

>  <URL> (421)
http://www.selleckchem.com/products/metoclopramide-hcl.html

>  <CAS Number> (421)
7232-21-5

>  <ALogP> (421)
2.157

>  <HBA_Count> (421)
2

>  <HBD_Count> (421)
2

>  <Num_RotatableBonds> (421)
7

>  <Name> (421)
MetoclopraMide HCl.cdx

$$$$
PD 151746 .cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C11H8FNO2S

>  <MolWeight> (422)
237.2501232

>  <Item Name> (422)
PD 151746

>  <Catalog Number> (422)
S7424

>  <Synonyms> (422)
N/A

>  <Target> (422)
Cysteine Protease

>  <Form> (422)
Free Base

>  <URL> (422)
http://www.selleckchem.com/products/pd-151746.html

>  <CAS Number> (422)
179461-52-0

>  <ALogP> (422)
2.49

>  <HBA_Count> (422)
1

>  <HBD_Count> (422)
1

>  <Num_RotatableBonds> (422)
2

>  <Name> (422)
PD 151746 .cdx

$$$$
N6022.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C24H22N4O3

>  <MolWeight> (423)
414.45648

>  <Item Name> (423)
N6022

>  <Catalog Number> (423)
S7589

>  <Synonyms> (423)
N/A

>  <Target> (423)
Others

>  <Form> (423)
Free Base

>  <URL> (423)
http://www.selleckchem.com/products/n6022.html

>  <CAS Number> (423)
1208315-24-5

>  <ALogP> (423)
3.664

>  <HBA_Count> (423)
3

>  <HBD_Count> (423)
1

>  <Num_RotatableBonds> (423)
7

>  <Name> (423)
N6022.cdx

$$$$
IM-12.cdx
csChFnd80/08161717552D

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    1.6736    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0131    0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0643    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5350    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512    3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    5.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    5.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    6.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9122    2.6242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  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
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 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  8  1  0  0  0  0
 14 19  2  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 23  2  0  0  0  0
 23 14  1  0  0  0  0
  1 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
 21 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C22H20FN3O2

>  <MolWeight> (424)
377.4115032

>  <Item Name> (424)
IM-12

>  <Catalog Number> (424)
S7566

>  <Synonyms> (424)
N/A

>  <Target> (424)
GSK-3

>  <Form> (424)
Free Base

>  <URL> (424)
http://www.selleckchem.com/products/im-12.html

>  <CAS Number> (424)
1129669-05-1

>  <ALogP> (424)
3.074

>  <HBA_Count> (424)
2

>  <HBD_Count> (424)
2

>  <Num_RotatableBonds> (424)
5

>  <Name> (424)
IM-12.cdx

$$$$
Labetalol hydrochloride.cdx
csChFnd80/08161717552D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C19H25ClN2O3

>  <MolWeight> (425)
364.8664

>  <Item Name> (425)
Labetalol HCl

>  <Catalog Number> (425)
S4291

>  <Synonyms> (425)
N/A

>  <Target> (425)
Adrenergic Receptor

>  <Form> (425)
Hydrochloride

>  <URL> (425)
http://www.selleckchem.com/products/labetalol-hcl.html

>  <CAS Number> (425)
32780-64-6

>  <ALogP> (425)
2.737

>  <HBA_Count> (425)
1

>  <HBD_Count> (425)
4

>  <Num_RotatableBonds> (425)
8

>  <Name> (425)
Labetalol hydrochloride.cdx

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/08161717552D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   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
    3.6373    0.0000    0.0000 C   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
    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
    3.6373    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  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    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
  6  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
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 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> (426)
426

>  <Formula> (426)
C20H18FN5O2

>  <MolWeight> (426)
379.3876232

>  <Item Name> (426)
HSP990 (NVP-HSP990)

>  <Catalog Number> (426)
S7097

>  <Synonyms> (426)
N/A

>  <Target> (426)
HSP (e.g. HSP90)

>  <Form> (426)
Free Base

>  <URL> (426)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (426)
934343-74-5

>  <ALogP> (426)
2.669

>  <HBA_Count> (426)
5

>  <HBD_Count> (426)
2

>  <Num_RotatableBonds> (426)
3

>  <Name> (426)
NVP-HSP990(HSP990) .cdx

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/08161717552D

 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> (427)
427

>  <Formula> (427)
C22H26ClF2NO4

>  <MolWeight> (427)
441.8959464

>  <Item Name> (427)
Nebivolol HCl

>  <Catalog Number> (427)
S1549

>  <Synonyms> (427)
N/A

>  <Target> (427)
Adrenergic Receptor

>  <Form> (427)
Hydrochloride

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

>  <CAS Number> (427)
152520-56-4

>  <ALogP> (427)
3.939

>  <HBA_Count> (427)
2

>  <HBD_Count> (427)
3

>  <Num_RotatableBonds> (427)
6

>  <Name> (427)
Nebivolol HCl (R-067555).cdx

$$$$
Ouabain Octahydrate.cdx
csChFnd80/08161717552D

 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
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    3.5623    3.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.4949   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.6210   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
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  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
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 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> (428)
428

>  <Formula> (428)
C29H60O20

>  <MolWeight> (428)
728.7747

>  <Item Name> (428)
Ouabain

>  <Catalog Number> (428)
S4016

>  <Synonyms> (428)
N/A

>  <Target> (428)
Sodium Channel

>  <Form> (428)
8hydrate

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

>  <CAS Number> (428)
630-60-4

>  <ALogP> (428)
-3.829

>  <HBA_Count> (428)
4

>  <HBD_Count> (428)
6

>  <Num_RotatableBonds> (428)
4

>  <Name> (428)
Ouabain Octahydrate.cdx

$$$$
R-Ruxolitinib.cdx
csChFnd80/08161717552D

 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> (429)
429

>  <Formula> (429)
C17H18N6

>  <MolWeight> (429)
306.36502

>  <Item Name> (429)
Ruxolitinib (INCB018424)

>  <Catalog Number> (429)
S1378

>  <Synonyms> (429)
N/A

>  <Target> (429)
JAK

>  <Form> (429)
Free Base

>  <URL> (429)
http://www.selleckchem.com/products/INCB18424.html

>  <CAS Number> (429)
941678-49-5

>  <ALogP> (429)
2.88

>  <HBA_Count> (429)
3

>  <HBD_Count> (429)
1

>  <Num_RotatableBonds> (429)
4

>  <Name> (429)
R-Ruxolitinib.cdx

$$$$
Temsirolimus.cdx
csChFnd80/08161717552D

 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
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    0.0000   15.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344   10.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   10.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   10.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9125    8.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4197    9.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827    8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    8.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9383   10.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7258    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2967    4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4146    2.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5735    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1565    5.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8275    6.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4727    0.2332    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
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 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C56H87NO16

>  <MolWeight> (430)
1030.28708

>  <Item Name> (430)
Temsirolimus (CCI-779, NSC 683864)

>  <Catalog Number> (430)
S1044

>  <Synonyms> (430)
N/A

>  <Target> (430)
mTOR

>  <Form> (430)
Free Base

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162635-04-3

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Temsirolimus.cdx

$$$$
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csChFnd80/08161717552D

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N/A

>  <Target> (431)
HDAC

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Free Base

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1477949-42-0

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CAY10683 (Santacruzamate A).cdx

$$$$
6H05.cdx
csChFnd80/08161717552D

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Rho

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triflouroacetate

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No

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>  <Name> (432)
6H05.cdx

$$$$
ARQ 621.cdx
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>  <Mol_ID> (433)
433

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>  <Target> (433)
Kinesin

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Free Base

>  <URL> (433)
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$$$$
GNE-9605.cdx
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C17H20ClF4N7O

>  <MolWeight> (434)
449.8336128

>  <Item Name> (434)
GNE-9605

>  <Catalog Number> (434)
S7368

>  <Synonyms> (434)
N/A

>  <Target> (434)
LRRK2

>  <Form> (434)
Free Base

>  <URL> (434)
http://www.selleckchem.com/products/gne-9605.html

>  <CAS Number> (434)
1536200-31-3

>  <ALogP> (434)
2.715

>  <HBA_Count> (434)
4

>  <HBD_Count> (434)
2

>  <Num_RotatableBonds> (434)
6

>  <Name> (434)
GNE-9605.cdx

$$$$
filgotinib.cdx
csChFnd80/08161717552D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C21H23N5O3S

>  <MolWeight> (435)
425.50402

>  <Item Name> (435)
Filgotinib£¨GLPG0643)

>  <Catalog Number> (435)
S7605

>  <Synonyms> (435)
N/A

>  <Target> (435)
JAK

>  <Form> (435)
Free Base

>  <URL> (435)
http://www.selleckchem.com/products/filgotinib.html

>  <CAS Number> (435)
1206161-97-8

>  <ALogP> (435)
2.461

>  <HBA_Count> (435)
5

>  <HBD_Count> (435)
1

>  <Num_RotatableBonds> (435)
5

>  <Name> (435)
filgotinib.cdx

$$$$
AGK 2.cdx
csChFnd80/08161717552D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C23H13Cl2N3O2

>  <MolWeight> (436)
434.27422

>  <Item Name> (436)
AGK2

>  <Catalog Number> (436)
S7577

>  <Synonyms> (436)
N/A

>  <Target> (436)
Sirtuin

>  <Form> (436)
Free Base

>  <URL> (436)
http://www.selleckchem.com/products/agk2.html

>  <CAS Number> (436)
304896-28-4

>  <ALogP> (436)
5.641

>  <HBA_Count> (436)
3

>  <HBD_Count> (436)
1

>  <Num_RotatableBonds> (436)
4

>  <Name> (436)
AGK 2.cdx

$$$$
GNF5837.cdx
csChFnd80/08161717552D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C28H21F4N5O2

>  <MolWeight> (437)
535.4922528

>  <Item Name> (437)
GNF-5837

>  <Catalog Number> (437)
S7519

>  <Synonyms> (437)
N/A

>  <Target> (437)
Trk receptor

>  <Form> (437)
Free Base

>  <URL> (437)
http://www.selleckchem.com/products/gnf-5837.html

>  <CAS Number> (437)
1033769-28-6

>  <ALogP> (437)
5.993

>  <HBA_Count> (437)
2

>  <HBD_Count> (437)
5

>  <Num_RotatableBonds> (437)
6

>  <Name> (437)
GNF5837.cdx

$$$$
PD128907.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (438)
438

>  <Formula> (438)
C14H20ClNO3

>  <MolWeight> (438)
285.7665

>  <Item Name> (438)
PD128907 HCl

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S2168

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PD128907

>  <Target> (438)
Dopamine Receptor

>  <Form> (438)
Hydrochloride 

>  <URL> (438)
http://www.selleckchem.com/products/PD-128907.html

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112960-16-4

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2.463

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1

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2

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PD128907.cdx

$$$$
Splitomicin.cdx
csChFnd80/08161717552D

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439

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S7593

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N/A

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Sirtuin

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Free Base

>  <URL> (439)
http://www.selleckchem.com/products/splitomicin.html

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5690-03-9

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2.831

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0

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0

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Splitomicin.cdx

$$$$
UMI-77 .cdx
csChFnd80/08161717552D

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440

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C18H14BrNO5S2

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>  <Item Name> (440)
UMI-77

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S7531

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N/A

>  <Target> (440)
Bcl-2

>  <Form> (440)
Free Base

>  <URL> (440)
http://www.selleckchem.com/products/umi-77.html

>  <CAS Number> (440)
518303-20-3

>  <ALogP> (440)
3.755

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3

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2

>  <Num_RotatableBonds> (440)
6

>  <Name> (440)
UMI-77 .cdx

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/08161717552D

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>  <Mol_ID> (441)
441

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C14H16ClF2N3S

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(R)-Nepicastat HCl

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>  <Synonyms> (441)
RS-25560-198 HCl

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Hydroxylase

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Hydrochloride

>  <URL> (441)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

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195881-94-8

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(R)-Nepicastat HCL(RS-25560-198).cdx

$$$$
VS-5584 (SB2343).cdx
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442

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PI3K

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M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C27H35F2N7O3

>  <MolWeight> (443)
543.6087064

>  <Item Name> (443)
Ro3280

>  <Catalog Number> (443)
S7248

>  <Synonyms> (443)
Ro5203280

>  <Target> (443)
PLK

>  <Form> (443)
Free Base

>  <URL> (443)
http://www.selleckchem.com/products/ro3280.html

>  <CAS Number> (443)
1062243-51-9

>  <ALogP> (443)
3.245

>  <HBA_Count> (443)
5

>  <HBD_Count> (443)
2

>  <Num_RotatableBonds> (443)
6

>  <Name> (443)
Ro5203280.cdx

$$$$
JNK Inhibitor IX.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C20H16N2OS

>  <MolWeight> (444)
332.41884

>  <Item Name> (444)
JNK inhibitor IX

>  <Catalog Number> (444)
S7508

>  <Synonyms> (444)
TCS JNK 5a

>  <Target> (444)
JNK

>  <Form> (444)
Free Base

>  <URL> (444)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

>  <CAS Number> (444)
312917-14-9

>  <ALogP> (444)
4.571

>  <HBA_Count> (444)
1

>  <HBD_Count> (444)
1

>  <Num_RotatableBonds> (444)
2

>  <Name> (444)
JNK Inhibitor IX.cdx

$$$$
RG7388.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C31H29Cl2F2N3O4

>  <MolWeight> (445)
616.4824664

>  <Item Name> (445)
Idasanutlin (RG-7388)

>  <Catalog Number> (445)
S7205

>  <Synonyms> (445)
N/A

>  <Target> (445)
Mdm2

>  <Form> (445)
Free Base

>  <URL> (445)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

>  <CAS Number> (445)
1229705-06-9

>  <ALogP> (445)
3.85

>  <HBA_Count> (445)
3

>  <HBD_Count> (445)
2

>  <Num_RotatableBonds> (445)
8

>  <Name> (445)
RG7388.cdx

$$$$
SB225002.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (446)
446

>  <Formula> (446)
C13H10BrN3O4

>  <MolWeight> (446)
352.1402

>  <Item Name> (446)
SB225002

>  <Catalog Number> (446)
S7651

>  <Synonyms> (446)
N/A

>  <Target> (446)
CXCR

>  <Form> (446)
Free Base

>  <URL> (446)
http://www.selleckchem.com/products/sb225002.html

>  <CAS Number> (446)
182498-32-4

>  <ALogP> (446)
2.923

>  <HBA_Count> (446)
1

>  <HBD_Count> (446)
3

>  <Num_RotatableBonds> (446)
3

>  <Name> (446)
SB225002.cdx

$$$$
SP2509.cdx
csChFnd80/08161717552D

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451

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C13H20Cl4N2O3

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PX-478 2HCl

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S7612

>  <Synonyms> (451)
N/A

>  <Target> (451)
HIF

>  <Form> (451)
Dihydrochlorid

>  <URL> (451)
http://www.selleckchem.com/products/px-478-2hcl.html

>  <CAS Number> (451)
685898-44-6

>  <ALogP> (451)
-0.251

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1

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>  <Name> (451)
PX-478 2HCl.cdx

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/08161717552D

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>  <Mol_ID> (452)
452

>  <Formula> (452)
C22H22O8

>  <MolWeight> (452)
414.40528

>  <Item Name> (452)
Picropodophyllin (PPP)

>  <Catalog Number> (452)
S7668

>  <Synonyms> (452)
AXL1717

>  <Target> (452)
IGF-1R

>  <Form> (452)
Free Base

>  <URL> (452)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (452)
477-47-4

>  <ALogP> (452)
2.111

>  <HBA_Count> (452)
7

>  <HBD_Count> (452)
1

>  <Num_RotatableBonds> (452)
4

>  <Name> (452)
S7668-Picropodophyllin (PPP).cdx

$$$$
CAY10603.cdx
csChFnd80/08161717552D

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453

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C22H30N4O6

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446.4968

>  <Item Name> (453)
CAY10603

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S7596

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N/A

>  <Target> (453)
HDAC

>  <Form> (453)
Free Base

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http://www.selleckchem.com/products/cay10603.html

>  <CAS Number> (453)
1045792-66-2

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6

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>  <Name> (453)
CAY10603.cdx

$$$$
ML234.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (454)
454

>  <Formula> (454)
C21H23N3O2

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>  <Item Name> (454)
ML324

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S7296

>  <Synonyms> (454)
N/A

>  <Target> (454)
Histone Demethylase

>  <Form> (454)
Free Base

>  <URL> (454)
http://www.selleckchem.com/products/ml324.html

>  <CAS Number> (454)
1222800-79-4

>  <ALogP> (454)
2.701

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2

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2

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6

>  <Name> (454)
ML234.cdx

$$$$
4SC-202.cdx
csChFnd80/08161717552D

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HDAC

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>  <Target> (456)
Others

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Free Base

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853625-60-2

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>  <Name> (456)
SecinH3.cdx

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GSK2830371.cdx
csChFnd80/08161717552D

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N/A

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Angiogenesis

>  <Form> (457)
Free Base

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http://www.selleckchem.com/products/gsk2830371.html

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>  <Name> (457)
GSK2830371.cdx

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/08161717552D

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458

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SBE 13 HCl

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>  <Synonyms> (458)
N/A

>  <Target> (458)
PLK

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Hydrochloride

>  <URL> (458)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <CAS Number> (458)
1052532-15-6

>  <ALogP> (458)
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>  <Name> (458)
SBE 13 hydrochloride.cdx

$$$$
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csChFnd80/08161717552D

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M  END
>  <Mol_ID> (464)
464

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C28H27F4N7O3S

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N/A

>  <Target> (464)
S6 Kinase

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Tosylate

>  <URL> (464)
http://www.selleckchem.com/products/ly2584702-tosylate.html

>  <CAS Number> (464)
1082949-68-5

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LY2584702 tosylate.cdx

$$$$
RN486.cdx
csChFnd80/08161717552D

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>  <MolWeight> (465)
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>  <Item Name> (465)
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S7080

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N/A

>  <Target> (465)
BTK

>  <Form> (465)
Free Base

>  <URL> (465)
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>  <CAS Number> (465)
no

>  <ALogP> (465)
3.061

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3

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2

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>  <Name> (465)
RN486.cdx

$$$$
BLZ945.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (466)
466

>  <Formula> (466)
C20H22N4O3S

>  <MolWeight> (466)
398.47868

>  <Item Name> (466)
BLZ945

>  <Catalog Number> (466)
S7725

>  <Synonyms> (466)
N/A

>  <Target> (466)
CSF-1R

>  <Form> (466)
Free Base

>  <URL> (466)
http://www.selleckchem.com/products/blz945.html

>  <CAS Number> (466)
953769-46-5

>  <ALogP> (466)
3.201

>  <HBA_Count> (466)
4

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3

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>  <Name> (466)
BLZ945.cdx

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/08161717552D

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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
>  <Mol_ID> (467)
467

>  <Formula> (467)
C14H22Cl2N2

>  <MolWeight> (467)
289.24388

>  <Item Name> (467)
GSK-LSD1 2HCl

>  <Catalog Number> (467)
S7574

>  <Synonyms> (467)
N/A

>  <Target> (467)
Histone Demethylase

>  <Form> (467)
Dihydrochloride

>  <URL> (467)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

>  <CAS Number> (467)
1431368-48-7

>  <ALogP> (467)
1.964

>  <HBA_Count> (467)
0

>  <HBD_Count> (467)
2

>  <Num_RotatableBonds> (467)
3

>  <Name> (467)
GSK-LSD1  dihydrochloride.cdx

$$$$
EPZ015666.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (468)
468

>  <Formula> (468)
C20H25N5O3

>  <MolWeight> (468)
383.4442

>  <Item Name> (468)
EPZ015666

>  <Catalog Number> (468)
S7748

>  <Synonyms> (468)
N/A

>  <Target> (468)
Histone Methyltransferase

>  <Form> (468)
Free Base

>  <URL> (468)
http://www.selleckchem.com/products/epz015666.html

>  <CAS Number> (468)
1616391-65-1

>  <ALogP> (468)
1.038

>  <HBA_Count> (468)
4

>  <HBD_Count> (468)
3

>  <Num_RotatableBonds> (468)
7

>  <Name> (468)
EPZ015666.cdx

$$$$
CL-387785.cdx
csChFnd80/08161717552D

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    6.0593    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (469)
469

>  <Formula> (469)
C18H13BrN4O

>  <MolWeight> (469)
381.22602

>  <Item Name> (469)
CL-387785 (EKI-785)

>  <Catalog Number> (469)
S7557

>  <Synonyms> (469)
N/A

>  <Target> (469)
EGFR

>  <Form> (469)
Free Base

>  <URL> (469)
http://www.selleckchem.com/products/cl-387785-eki-785.html

>  <CAS Number> (469)
194423-06-8

>  <ALogP> (469)
4.568

>  <HBA_Count> (469)
3

>  <HBD_Count> (469)
2

>  <Num_RotatableBonds> (469)
4

>  <Name> (469)
CL-387785.cdx

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (470)
470

>  <Formula> (470)
C24H30ClN7O2

>  <MolWeight> (470)
483.9937

>  <Item Name> (470)
PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (470)
S1116

>  <Synonyms> (470)
N/A

>  <Target> (470)
CDK

>  <Form> (470)
Hydrochloride

>  <URL> (470)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (470)
827022-32-2, 571190-30-2 (free base)

>  <ALogP> (470)
3.183

>  <HBA_Count> (470)
5

>  <HBD_Count> (470)
2

>  <Num_RotatableBonds> (470)
5

>  <Name> (470)
PD-0332991 hydrochloride.cdx

$$$$
S-crizotinib.cdx
csChFnd80/08161717552D

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I¦ÊB/IKK

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1435488-37-1

>  <ALogP> (474)
4.794

>  <HBA_Count> (474)
5

>  <HBD_Count> (474)
1

>  <Num_RotatableBonds> (474)
7

>  <Name> (474)
ERK5-IN-1.cdx

$$$$
A-438079 HCl.cdx
csChFnd80/08161717552D

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475

>  <Formula> (475)
C13H10Cl3N5

>  <MolWeight> (475)
342.611

>  <Item Name> (475)
A-438079 HCl

>  <Catalog Number> (475)
S7705

>  <Synonyms> (475)
N/A

>  <Target> (475)
P2 Receptor

>  <Form> (475)
Hydrochloride

>  <URL> (475)
http://www.selleckchem.com/products/a-438079-hcl.html

>  <CAS Number> (475)
899431-18-6

>  <ALogP> (475)
3.209

>  <HBA_Count> (475)
4

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0

>  <Num_RotatableBonds> (475)
3

>  <Name> (475)
A-438079 HCl.cdx

$$$$
cyclo(RGDfK).cdx
csChFnd80/08161717552D

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476

>  <Formula> (476)
C29H42F3N9O9

>  <MolWeight> (476)
717.6938896

>  <Item Name> (476)
Cyclo (-RGDfK)

>  <Catalog Number> (476)
S7834

>  <Synonyms> (476)
N/A

>  <Target> (476)
Integrin

>  <Form> (476)
triflouroacetate

>  <URL> (476)
http://www.selleckchem.com/products/cyclo-rgdfk.html

>  <CAS Number> (476)
161552-03-0

>  <ALogP> (476)
-4.172

>  <HBA_Count> (476)
7

>  <HBD_Count> (476)
8

>  <Num_RotatableBonds> (476)
14

>  <Name> (476)
cyclo(RGDfK).cdx

$$$$
HTH-01-015.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (477)
477

>  <Formula> (477)
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>  <MolWeight> (477)
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>  <Item Name> (477)
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>  <Catalog Number> (477)
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>  <Synonyms> (477)
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>  <Target> (477)
AMPK

>  <Form> (477)
Free Base

>  <URL> (477)
http://www.selleckchem.com/products/hth-01-015.html

>  <CAS Number> (477)
1613724-42-7

>  <ALogP> (477)
2.993

>  <HBA_Count> (477)
4

>  <HBD_Count> (477)
2

>  <Num_RotatableBonds> (477)
3

>  <Name> (477)
HTH-01-015.cdx

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (478)
478

>  <Formula> (478)
C21H21F3IN3O2

>  <MolWeight> (478)
531.3100196

>  <Item Name> (478)
Cobimetinib (GDC-0973, RG7420)

>  <Catalog Number> (478)
S8041

>  <Synonyms> (478)
XL518

>  <Target> (478)
MEK

>  <Form> (478)
Free Base

>  <URL> (478)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

>  <CAS Number> (478)
934660-93-2

>  <ALogP> (478)
3.701

>  <HBA_Count> (478)
1

>  <HBD_Count> (478)
2

>  <Num_RotatableBonds> (478)
4

>  <Name> (478)
GDC-0973(XL518,RG7420.cdx

$$$$
BPTES.cdx
csChFnd80/08161717552D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (479)
479

>  <Formula> (479)
C24H24N6O2S3

>  <MolWeight> (479)
524.68136

>  <Item Name> (479)
BPTES

>  <Catalog Number> (479)
S7753

>  <Synonyms> (479)
N/A

>  <Target> (479)
Glutaminase

>  <Form> (479)
Free Base

>  <URL> (479)
http://www.selleckchem.com/products/bptes.html

>  <CAS Number> (479)
314045-39-1

>  <ALogP> (479)
3.432

>  <HBA_Count> (479)
6

>  <HBD_Count> (479)
2

>  <Num_RotatableBonds> (479)
12

>  <Name> (479)
BPTES.cdx

$$$$
E3330.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (480)
480

>  <Formula> (480)
C21H30O6

>  <MolWeight> (480)
378.4593

>  <Item Name> (480)
E3330

>  <Catalog Number> (480)
S7445

>  <Synonyms> (480)
N/A

>  <Target> (480)
DNA/RNA Synthesis

>  <Form> (480)
Free Base

>  <URL> (480)
http://www.selleckchem.com/products/e3330.html

>  <CAS Number> (480)
136164-66-4

>  <ALogP> (480)
4.663

>  <HBA_Count> (480)
5

>  <HBD_Count> (480)
0

>  <Num_RotatableBonds> (480)
12

>  <Name> (480)
E3330.cdx

$$$$
Endoxifen HCl.cdx
csChFnd80/08161717552D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (481)
481

>  <Formula> (481)
C25H28ClNO2

>  <MolWeight> (481)
409.94832

>  <Item Name> (481)
Endoxifen HCl

>  <Catalog Number> (481)
S7839

>  <Synonyms> (481)
N/A

>  <Target> (481)
Estrogen/progestogen Receptor

>  <Form> (481)
Hydrochloride

>  <URL> (481)
http://www.selleckchem.com/products/endoxifen-hcl.html

>  <CAS Number> (481)
1032008-74-4

>  <ALogP> (481)
5.923

>  <HBA_Count> (481)
1

>  <HBD_Count> (481)
2

>  <Num_RotatableBonds> (481)
8

>  <Name> (481)
Endoxifen HCl.cdx

$$$$
BI-847325.cdx
csChFnd80/08161717552D

 35 38  0  0  0  0  0  0  0  0999 V2000
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BI-847325.cdx

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Integrin

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ditrifluoroacetic acid

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csChFnd80/08161717552D

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484

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PI3K/Akt/mTORPI3K
PI3K

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Free Base

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http://www.selleckchem.com/products/azd8186.html

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1627494-13-6

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>  <Name> (484)
AZD8186.cdx

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IDO

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TH287.cdx

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BQ-123.cdx
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Endothelin Receptor

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GSK503.cdx
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Histone Methyltransferase

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Histone Methyltransferase

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BTK

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ONO-4059.cdx

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Gamma-secretase

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PF-03084014.cdx

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TH-302.cdx

$$$$
Anacetrapib.cdx
csChFnd80/08161717552D

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N/A

>  <Target> (506)
CETP

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Free Base

>  <URL> (506)
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875446-37-0

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Anacetrapib.cdx

$$$$
PF-5274857.cdx
csChFnd80/08161717552D

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507

>  <Formula> (507)
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>  <Item Name> (507)
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>  <Synonyms> (507)
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>  <Target> (507)
Smoothened

>  <Form> (507)
Free Base

>  <URL> (507)
http://www.selleckchem.com/products/pf-5274857.html

>  <CAS Number> (507)
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PF-5274857.cdx

$$$$
Sitaxentan sodium.cdx
csChFnd80/08161717552D

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>  <Item Name> (508)
Sitaxentan sodium (TBC-11251)

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S3034

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N/A

>  <Target> (508)
ETA Receptor

>  <Form> (508)
Sodium salt

>  <URL> (508)
http://www.selleckchem.com/products/sitaxentan-sodium-tbc-11251.html

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Sitaxentan sodium.cdx

$$$$
SAR131675.cdx
csChFnd80/08161717552D

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    6.0607    5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    3.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    7.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    7.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    7.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    3.0161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    1.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  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  2  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (509)
509

>  <Formula> (509)
C18H22N4O4

>  <MolWeight> (509)
358.39168

>  <Item Name> (509)
SAR131675

>  <Catalog Number> (509)
S2842

>  <Synonyms> (509)
N/A

>  <Target> (509)
VEGFR

>  <Form> (509)
Free Base

>  <URL> (509)
http://www.selleckchem.com/products/sar131675.html

>  <CAS Number> (509)
N/A

>  <ALogP> (509)
0.769

>  <HBA_Count> (509)
4

>  <HBD_Count> (509)
2

>  <Num_RotatableBonds> (509)
6

>  <Name> (509)
SAR131675.cdx

$$$$
L-NAME HCl.cdx
csChFnd80/08161717552D

 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
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (510)
510

>  <Formula> (510)
C7H16ClN5O4

>  <MolWeight> (510)
269.68604

>  <Item Name> (510)
L-NAME HCl

>  <Catalog Number> (510)
S2877

>  <Synonyms> (510)
N/A

>  <Target> (510)
NOS

>  <Form> (510)
Hydrochloride

>  <URL> (510)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (510)
51298-62-5

>  <ALogP> (510)
1.463

>  <HBA_Count> (510)
2

>  <HBD_Count> (510)
3

>  <Num_RotatableBonds> (510)
9

>  <Name> (510)
L-NAME HCl.cdx

$$$$
Hygromycin B.cdx
csChFnd80/08161717552D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   10.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3451    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  1  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 12  1  0  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 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> (511)
511

>  <Formula> (511)
C20H37N3O13

>  <MolWeight> (511)
527.52008

>  <Item Name> (511)
Hygromycin B

>  <Catalog Number> (511)
S2908

>  <Synonyms> (511)
N/A

>  <Target> (511)
Antifection

>  <Form> (511)
Free Base

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

>  <CAS Number> (511)
31282-04-9

>  <ALogP> (511)
-5.97

>  <HBA_Count> (511)
5

>  <HBD_Count> (511)
11

>  <Num_RotatableBonds> (511)
6

>  <Name> (511)
Hygromycin B.cdx

$$$$
untitled.cdx
csChFnd80/08161717552D

 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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mTOR

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DNA/RNA Synthesis

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>  <Item Name> (516)
BMS-806 (BMS 378806)

>  <Catalog Number> (516)
S2632

>  <Synonyms> (516)
N/A

>  <Target> (516)
gp120/CD4

>  <Form> (516)
Free Base

>  <URL> (516)
http://www.selleckchem.com/products/bms806.html

>  <CAS Number> (516)
357263-13-9

>  <ALogP> (516)
1.714

>  <HBA_Count> (516)
5

>  <HBD_Count> (516)
1

>  <Num_RotatableBonds> (516)
4

>  <Name> (516)
BMS806.cdx

$$$$
Hexamethonium bromide.cdx
csChFnd80/08161717552D

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    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0629    0.2066    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9897    2.6944    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (517)
517

>  <Formula> (517)
C12H30Br2N2

>  <MolWeight> (517)
362.188

>  <Item Name> (517)
Hexamethonium Bromide

>  <Catalog Number> (517)
S4069

>  <Synonyms> (517)
N/A

>  <Target> (517)
AChR

>  <Form> (517)
Bromide

>  <URL> (517)
http://www.selleckchem.com/products/hexamethonium-bromide.html

>  <CAS Number> (517)
55-97-0

>  <ALogP> (517)
-5.532

>  <HBA_Count> (517)
0

>  <HBD_Count> (517)
0

>  <Num_RotatableBonds> (517)
7

>  <Name> (517)
Hexamethonium bromide.cdx

$$$$
Terbutaline sulfate.cdx
csChFnd80/08161717552D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (518)
518

>  <Formula> (518)
C24H40N2O10S

>  <MolWeight> (518)
548.6468

>  <Item Name> (518)
Terbutaline Sulfate

>  <Catalog Number> (518)
S4127

>  <Synonyms> (518)
N/A

>  <Target> (518)
Adrenergic Receptor

>  <Form> (518)
Sulfate

>  <URL> (518)
https://www.selleckchem.com/products/terbutaline-sulfate.html

>  <CAS Number> (518)
23031-32-5

>  <ALogP> (518)
2.001

>  <HBA_Count> (518)
0

>  <HBD_Count> (518)
8

>  <Num_RotatableBonds> (518)
8

>  <Name> (518)
Terbutaline sulfate.cdx

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/08161717552D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (519)
519

>  <Formula> (519)
C24H27Cl2N5O

>  <MolWeight> (519)
472.41008

>  <Item Name> (519)
Dorsomorphin (Compound C) 2HCl

>  <Catalog Number> (519)
S7306

>  <Synonyms> (519)
BML-275,Compound C

>  <Target> (519)
AMPK

>  <Form> (519)
Dihydrochloride

>  <URL> (519)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (519)
1219168-18-9

>  <ALogP> (519)
3.792

>  <HBA_Count> (519)
4

>  <HBD_Count> (519)
0

>  <Num_RotatableBonds> (519)
6

>  <Name> (519)
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/08161717552D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (520)
520

>  <Formula> (520)
C26H28ClN5O2

>  <MolWeight> (520)
477.98582

>  <Item Name> (520)
Vilazodone Hydrochloride

>  <Catalog Number> (520)
S4259

>  <Synonyms> (520)
N/A

>  <Target> (520)
Others

>  <Form> (520)
Hydrochloride

>  <URL> (520)
http://www.selleckchem.com/products/vilazodone-hcl.html

>  <CAS Number> (520)
163521-08-2

>  <ALogP> (520)
4.918

>  <HBA_Count> (520)
2

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Vilazodone Hydrochloride.cdx

$$$$
AZ191.cdx
csChFnd80/08161717552D

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521

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C24H27N7O

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AZ191

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S7338

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N/A

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DYRK

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Free Base

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http://www.selleckchem.com/products/az191.html

>  <ALogP> (521)
3.521

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4

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1

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5

>  <Name> (521)
AZ191.cdx

$$$$
ASP3026   structure.cdx
csChFnd80/08161717552D

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522

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C29H40N8O3S

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ASP3026

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S8054

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N/A

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ALK

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Free Base

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http://www.selleckchem.com/products/asp3026.html

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1097917-15-1

>  <ALogP> (522)
4.554

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6

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2

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9

>  <Name> (522)
ASP3026   structure.cdx

$$$$
LDN193189 HCl.cdx
csChFnd80/08161717552D

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523

>  <Formula> (523)
C25H23ClN6

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442.94332

>  <Item Name> (523)
LDN193189 HCl

>  <Catalog Number> (523)
S7507

>  <Synonyms> (523)
N/A

>  <Target> (523)
TGF-beta/Smad

>  <Form> (523)
Hydrochloride

>  <URL> (523)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <CAS Number> (523)
1062368-62-0

>  <ALogP> (523)
3.291

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3

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1

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3

>  <Name> (523)
LDN193189 HCl.cdx

$$$$
BMS863233.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (524)
524

>  <Formula> (524)
C14H13Cl2N3O2

>  <MolWeight> (524)
326.17792

>  <Item Name> (524)
XL413 (BMS-863233)

>  <Catalog Number> (524)
S7547

>  <Synonyms> (524)
N/A

>  <Target> (524)
CDK

>  <Form> (524)
Hydrochloride

>  <URL> (524)
http://www.selleckchem.com/products/xl413-bms-863233.html

>  <CAS Number> (524)
1169562-71-3

>  <ALogP> (524)
2.537

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3

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>  <Name> (524)
BMS863233.cdx

$$$$
Rilmenidine phosphate.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (525)
525

>  <Formula> (525)
C10H19N2O5P

>  <MolWeight> (525)
278.242021

>  <Item Name> (525)
Rilmenidine Phosphate

>  <Catalog Number> (525)
S7548

>  <Synonyms> (525)
N/A

>  <Target> (525)
Others

>  <Form> (525)
Phosphate

>  <URL> (525)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (525)
85409-38-7

>  <ALogP> (525)
1.296

>  <HBA_Count> (525)
2

>  <HBD_Count> (525)
1

>  <Num_RotatableBonds> (525)
4

>  <Name> (525)
Rilmenidine phosphate.cdx

$$$$
NMS-P937.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (526)
526

>  <Formula> (526)
C24H27F3N8O3

>  <MolWeight> (526)
532.5181896

>  <Item Name> (526)
NMS-P937 (NMS1286937)

>  <Catalog Number> (526)
S7255

>  <Synonyms> (526)
N/A

>  <Target> (526)
PLK

>  <Form> (526)
Free Base

>  <URL> (526)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

>  <CAS Number> (526)
1034616-18-6

>  <ALogP> (526)
4.742

>  <HBA_Count> (526)
5

>  <HBD_Count> (526)
3

>  <Num_RotatableBonds> (526)
8

>  <Name> (526)
NMS-P937.cdx

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (527)
527

>  <Formula> (527)
C25H31N7O6

>  <MolWeight> (527)
525.55694

>  <Item Name> (527)
ENMD-2076 L-(+)-Tartaric acid

>  <Catalog Number> (527)
S2018

>  <Synonyms> (527)
N/A

>  <Target> (527)
FLT3

>  <Form> (527)
L-(+)-Tartaric acid salt

>  <URL> (527)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

>  <CAS Number> (527)
1291074-87-7

>  <ALogP> (527)
-0.683

>  <HBA_Count> (527)
5

>  <HBD_Count> (527)
4

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8

>  <Name> (527)
ENMD-2076 L-(+)-Tartaric acid.cdx

$$$$
TH588.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (528)
528

>  <Formula> (528)
C13H12Cl2N4

>  <MolWeight> (528)
295.16718

>  <Item Name> (528)
TH588

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S7632

>  <Synonyms> (528)
N/A

>  <Target> (528)
MTH1

>  <Form> (528)
Free Base

>  <URL> (528)
http://www.selleckchem.com/products/th588.html

>  <CAS Number> (528)
1609960-31-7

>  <ALogP> (528)
3.938

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2

>  <HBD_Count> (528)
2

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CDK

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Isethionate

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VX-11e (VTX-11e, Vertex-11e).cdx

$$$$
NVP-TNKS656.cdx
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$$$$
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S8134

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IY-5511

>  <Target> (539)
Bcr-Abl

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Free Base

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926037-48-1

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Radotinib (IY-5511).cdx

$$$$
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540

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S7952

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N/A

>  <Target> (540)
S1P Receptor

>  <Form> (540)
Free Base

>  <URL> (540)
http://www.selleckchem.com/products/ozanimod-rpc1063.html

>  <CAS Number> (540)
1306760-87-1

>  <ALogP> (540)
3.291

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4

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2

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Ozanimod.cdx

$$$$
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csChFnd80/08161717552D

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541

>  <Formula> (541)
C16H18N4O2

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SGC707

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N/A

>  <Target> (541)
Histone Methyltransferase

>  <Form> (541)
Free Base

>  <URL> (541)
http://www.selleckchem.com/products/sgc707.html

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1687736-54-4

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$$$$
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CFTR

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>  <URL> (542)
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328541-79-3

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4.265

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2

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4

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5

>  <Name> (542)
GlyH-101.cdx

$$$$
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csChFnd80/08161717552D

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ROCK

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Histone Demethylase

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Adenosine Receptor

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548

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C21H23Cl3N2O

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Vacquinol-1

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S7544

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NSC13316

>  <Target> (548)
JNK

>  <Form> (548)
dihydrochloride

>  <URL> (548)
http://www.selleckchem.com/products/vacquinol-1.html

>  <CAS Number> (548)
5428-80-8£¨free base£©

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5.364

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1

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2

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3

>  <Name> (548)
Vacquinol-1 dihydrochloride.cdx

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/08161717552D

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>  <Mol_ID> (549)
549

>  <Formula> (549)
C54H74F2N6O10

>  <MolWeight> (549)
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>  <Item Name> (549)
Pimavanserin

>  <Catalog Number> (549)
S8183

>  <Synonyms> (549)
ACP-103

>  <Target> (549)
5-HT Receptor

>  <Form> (549)
Tartrate

>  <URL> (549)
http://www.selleckchem.com/products/pimavanserin.html

>  <CAS Number> (549)
706782-28-7

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0.735

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6

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4

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19

>  <Name> (549)
Pimavanserin (ACP-103).cdx

$$$$
AZD3965.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (550)
550

>  <Formula> (550)
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>  <Item Name> (550)
AZD3965

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S7339

>  <Synonyms> (550)
N/A

>  <Target> (550)
Others

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/azd3965.html

>  <CAS Number> (550)
1448671-31-5

>  <ALogP> (550)
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>  <Name> (550)
AZD3965.cdx

$$$$
GSK2141795.cdx
csChFnd80/08161717552D

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Histone Methyltransferase

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Vps34-IN-1

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PI3K

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Free Base

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1383716-33-3

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ICI-118,551

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Adrenergic Receptor

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Hydrochloride

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1217094-53-5

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Raf

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   10.1074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7074    2.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5074    5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    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
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  9  5  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 18  2  0  0  0  0
 21 26  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 21  1  0  0  0  0
 25 31  1  0  0  0  0
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 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (559)
559

>  <Formula> (559)
C29H37ClN4O3

>  <MolWeight> (559)
525.08208

>  <Item Name> (559)
PF-CBP1 HCL

>  <Catalog Number> (559)
S8180

>  <Synonyms> (559)
N/A

>  <Target> (559)
Epigenetic Reader Domain

>  <Form> (559)
Hydrochloride

>  <URL> (559)
http://www.selleckchem.com/products/pf-cbp1.html

>  <ALogP> (559)
5.432

>  <HBA_Count> (559)
5

>  <HBD_Count> (559)
0

>  <Num_RotatableBonds> (559)
10

>  <Name> (559)
PF-CBP1.cdx

$$$$
Acalabrutinib.cdx
csChFnd80/08161717552D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.2264    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
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M  END
>  <Mol_ID> (560)
560

>  <Formula> (560)
C26H23N7O2

>  <MolWeight> (560)
465.50652

>  <Item Name> (560)
Acalabrutinib (ACP-196)

>  <Catalog Number> (560)
S8116

>  <Synonyms> (560)
N/A

>  <Target> (560)
BTK

>  <Form> (560)
Free Base

>  <URL> (560)
http://www.selleckchem.com/products/acalabrutinib.html

>  <CAS Number> (560)
1420477-60-6

>  <ALogP> (560)
2.699

>  <HBA_Count> (560)
5

>  <HBD_Count> (560)
2

>  <Num_RotatableBonds> (560)
5

>  <Name> (560)
Acalabrutinib.cdx

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/08161717552D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (561)
561

>  <Formula> (561)
C22H28N4O2

>  <MolWeight> (561)
380.48332

>  <Item Name> (561)
GSK591 (EPZ015866,GSK3203591)

>  <Catalog Number> (561)
S8111

>  <Synonyms> (561)
EPZ015866, GSK3203591

>  <Target> (561)
Histone Methyltransferase

>  <Form> (561)
Free Base

>  <URL> (561)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

>  <CAS Number> (561)
1616391-87-7

>  <ALogP> (561)
2.467

>  <HBA_Count> (561)
2

>  <HBD_Count> (561)
3

>  <Num_RotatableBonds> (561)
7

>  <Name> (561)
GSK591 (EPZ015866, GSK3203591).cdx

$$$$
HLCL-61.cdx
csChFnd80/08161717552D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1575    4.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (562)
562

>  <Formula> (562)
C23H25ClN2O

>  <MolWeight> (562)
380.9104

>  <Item Name> (562)
HLCL-61 hydrochloride

>  <Catalog Number> (562)
S8209

>  <Synonyms> (562)
HLCL61

>  <Target> (562)
Histone Methyltransferase

>  <Form> (562)
Hydrochloride

>  <URL> (562)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

>  <CAS Number> (562)
1158279-20-9

>  <ALogP> (562)
5.364

>  <HBA_Count> (562)
1

>  <HBD_Count> (562)
1

>  <Num_RotatableBonds> (562)
6

>  <Name> (562)
HLCL-61.cdx

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/08161717552D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Epigenetic Reader Domain

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$$$$
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Autophagy

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PIK-III.cdx

$$$$
ML264.cdx
csChFnd80/08161717552D

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Others

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Free Base

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1550008-55-3

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ML264.cdx

$$$$
PRT-060318 (PRT318) 3HCl.cdx
csChFnd80/08161717552D

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Syk

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hydrochloride salt

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PRT-060318 (PRT318) 3HCl.cdx

$$$$
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M  END
>  <Mol_ID> (567)
567

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C22H26N6O2

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S8124

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PS540446

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p38 MAPK

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Free Base

>  <URL> (567)
http://www.selleckchem.com/products/bms-582949.html

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623152-17-0

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3.269

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4

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3

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7

>  <Name> (567)
BMS-582949.cdx

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/08161717552D

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>  <Mol_ID> (568)
568

>  <Formula> (568)
C23H25ClN2O4S

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Ponesimod (ACT-128800)

>  <Catalog Number> (568)
S8241

>  <Synonyms> (568)
ACT-128800

>  <Target> (568)
S1P Receptor

>  <Form> (568)
Free Base

>  <URL> (568)
http://www.selleckchem.com/products/ponesimod-act-128800.html

>  <CAS Number> (568)
854107-55-4

>  <ALogP> (568)
4.941

>  <HBA_Count> (568)
3

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2

>  <Num_RotatableBonds> (568)
8

>  <Name> (568)
Ponesimod (ACT-128800).cdx

$$$$
SGI-7079.cdx
csChFnd80/08161717552D

 34 38  0  0  0  0  0  0  0  0999 V2000
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569

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C26H26FN7

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SGI-7079

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N/A

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VEGFR

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Free Base

>  <URL> (569)
http://www.selleckchem.com/products/sgi-7079.html

>  <CAS Number> (569)
1239875-86-5

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5.286

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2

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2

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5

>  <Name> (569)
SGI-7079.cdx

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/08161717552D

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>  <Mol_ID> (570)
570

>  <Formula> (570)
C19H17F6N7O

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>  <Item Name> (570)
AG-221 (Enasidenib)

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>  <Synonyms> (570)
N/A

>  <Target> (570)
Dehydrogenase

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Free Base

>  <URL> (570)
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>  <CAS Number> (570)
1446502-11-9

>  <ALogP> (570)
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>  <Name> (570)
AG-221 (Enasidenib).cdx

$$$$
SB366791.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (579)
579

>  <Formula> (579)
C16H15N7O2

>  <MolWeight> (579)
337.336

>  <Item Name> (579)
ZM241385

>  <Catalog Number> (579)
S8105

>  <Synonyms> (579)
N/A
N/A

>  <Target> (579)
Adenosine Receptor

>  <Form> (579)
Free Base

>  <URL> (579)
http://www.selleckchem.com/products/zm241385.html

>  <CAS Number> (579)
139180-30-6

>  <ALogP> (579)
2.917

>  <HBA_Count> (579)
5

>  <HBD_Count> (579)
3

>  <Num_RotatableBonds> (579)
5

>  <Name> (579)
ZM241385.cdx

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (580)
580

>  <Formula> (580)
C23H21ClO3

>  <MolWeight> (580)
380.86404

>  <Item Name> (580)
Chlorotrianisene

>  <Catalog Number> (580)
S4629

>  <Synonyms> (580)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (580)
Estrogen/progestogen Receptor

>  <Form> (580)
Free Base

>  <URL> (580)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (580)
569-57-3

>  <ALogP> (580)
5.614

>  <HBA_Count> (580)
3

>  <HBD_Count> (580)
0

>  <Num_RotatableBonds> (580)
6

>  <Name> (580)
S4629 Chlorotrianisene.cdx

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/08161717552D

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>  <Mol_ID> (581)
581

>  <Formula> (581)
C17H20ClNO6S

>  <MolWeight> (581)
401.8618

>  <Item Name> (581)
Fenoldopam (mesylate)

>  <Catalog Number> (581)
S4618

>  <Synonyms> (581)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (581)
Dopamine Receptor

>  <Form> (581)
mesylate

>  <URL> (581)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (581)
67227-57-0

>  <ALogP> (581)
2.639

>  <HBA_Count> (581)
0

>  <HBD_Count> (581)
4

>  <Num_RotatableBonds> (581)
1

>  <Name> (581)
S4618 Fenoldopam (mesylate).cdx

$$$$
L755507.cdx
csChFnd80/08161717552D

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>  <Mol_ID> (582)
582

>  <Formula> (582)
C30H40N4O6S

>  <MolWeight> (582)
584.7268

>  <Item Name> (582)
L755507

>  <Catalog Number> (582)
S7974

>  <Synonyms> (582)
N/A

>  <Target> (582)
Adrenergic Receptor

>  <Form> (582)
Free Base

>  <URL> (582)
http://www.selleckchem.com/products/l755507.html

>  <CAS Number> (582)
159182-43-1

>  <ALogP> (582)
4.413

>  <HBA_Count> (582)
4

>  <HBD_Count> (582)
6

>  <Num_RotatableBonds> (582)
17

>  <Name> (582)
L755507.cdx

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/08161717552D

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    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (583)
583

>  <Formula> (583)
C6H15ClF2N2O3

>  <MolWeight> (583)
236.6447064

>  <Item Name> (583)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (583)
S4582

>  <Synonyms> (583)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (583)
Decarboxylase

>  <Form> (583)
hydrochloride hydrate

>  <URL> (583)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (583)
96020-91-6

>  <ALogP> (583)
-3.046

>  <HBA_Count> (583)
1

>  <HBD_Count> (583)
2

>  <Num_RotatableBonds> (583)
5

>  <Name> (583)
S4582 Eflornithine  hydrochloride  hydrate.cdx

$$$$
S4640 Lesinurad.cdx
csChFnd80/08161717552D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
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  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (584)
584

>  <Formula> (584)
C17H14BrN3O2S

>  <MolWeight> (584)
404.28096

>  <Item Name> (584)
Lesinurad

>  <Catalog Number> (584)
S4640

>  <Synonyms> (584)
RDEA 594, RDEA-594, RDEA594

>  <Target> (584)
Others

>  <Form> (584)
Free Base

>  <URL> (584)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (584)
878672-00-5

>  <ALogP> (584)
4.257

>  <HBA_Count> (584)
3

>  <HBD_Count> (584)
0

>  <Num_RotatableBonds> (584)
5

>  <Name> (584)
S4640 Lesinurad.cdx

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/08161717552D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9188    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
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 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (585)
585

>  <Formula> (585)
C21H22ClNR

>  <MolWeight> (585)
323.85908

>  <Item Name> (585)
Cyproheptadine hydrochloride

>  <Catalog Number> (585)
S4635

>  <Synonyms> (585)
Periactin hydrochloride, Peritol

>  <Target> (585)
5-HT Receptor

>  <Form> (585)
Hydrochloride Sesquihydrate

>  <URL> (585)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

>  <CAS Number> (585)
41354-29-4

>  <ALogP> (585)
5.478

>  <HBA_Count> (585)
0

>  <HBD_Count> (585)
0

>  <Num_RotatableBonds> (585)
0

>  <Name> (585)
S4635 Cyproheptadine hydrochloride.cdx

$$$$
S4610 Mebendazole.cdx
csChFnd80/08161717552D

 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
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 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> (586)
586

>  <Formula> (586)
C16H13N3O3

>  <MolWeight> (586)
295.29272

>  <Item Name> (586)
Mebendazole

>  <Catalog Number> (586)
S4610

>  <Synonyms> (586)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (586)
Antifection

>  <Form> (586)
Free Base

>  <URL> (586)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (586)
31431-39-7

>  <ALogP> (586)
3.055

>  <HBA_Count> (586)
4

>  <HBD_Count> (586)
2

>  <Num_RotatableBonds> (586)
4

>  <Name> (586)
S4610 Mebendazole.cdx

$$$$
S4656 Parecoxib.cdx
csChFnd80/08161717552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 11  1  2  0  0  0  0
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 13  5  1  0  0  0  0
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 14  8  2  0  0  0  0
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 15  9  2  0  0  0  0
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M  END
>  <Mol_ID> (587)
587

>  <Formula> (587)
C19H18N2O4S

>  <MolWeight> (587)
370.42222

>  <Item Name> (587)
Parecoxib

>  <Catalog Number> (587)
S4656

>  <Synonyms> (587)
SC-69124, Valus-P, Vorth-P

>  <Target> (587)
COX

>  <Form> (587)
Free Base

>  <URL> (587)
http://www.selleckchem.com/products/parecoxib.html

>  <CAS Number> (587)
198470-84-7

>  <ALogP> (587)
3.256

>  <HBA_Count> (587)
5

>  <HBD_Count> (587)
1

>  <Num_RotatableBonds> (587)
5

>  <Name> (587)
S4656 Parecoxib.cdx

$$$$
S4679 Terazosin.cdx
csChFnd80/08161717552D

 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
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    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
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    0.0000 Cl  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
  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> (588)
588

>  <Formula> (588)
C19H26ClN5O4

>  <MolWeight> (588)
423.89384

>  <Item Name> (588)
Terazosin HCl 

>  <Catalog Number> (588)
S4679

>  <Synonyms> (588)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (588)
Adrenergic Receptor

>  <Form> (588)
hydrochloride

>  <URL> (588)
http://www.selleckchem.com/products/terazosin.html

>  <CAS Number> (588)
63074-08-8

>  <ALogP> (588)
1.762

>  <HBA_Count> (588)
6

>  <HBD_Count> (588)
1

>  <Num_RotatableBonds> (588)
4

>  <Name> (588)
S4679 Terazosin.cdx

$$$$
S4675 Tiagabine.cdx
csChFnd80/08161717552D

 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
    4.6469    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.0842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5532    2.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4882    0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (589)
589

>  <Formula> (589)
C20H25NO2S2

>  <MolWeight> (589)
375.548

>  <Item Name> (589)
Tiagabine

>  <Catalog Number> (589)
S4675

>  <Synonyms> (589)
Gabitril, NO050328, NO328, TGB

>  <Target> (589)
GABA Receptor

>  <Form> (589)
Free Base

>  <URL> (589)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (589)
115103-54-3

>  <ALogP> (589)
2.252

>  <HBA_Count> (589)
1

>  <HBD_Count> (589)
0

>  <Num_RotatableBonds> (589)
6

>  <Name> (589)
S4675 Tiagabine.cdx

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/08161717552D

 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
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  6  1  0  0  0  0
  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> (590)
590

>  <Formula> (590)
C9H10Cl3N3O

>  <MolWeight> (590)
282.5542

>  <Item Name> (590)
Guanfacine Hydrochloride

>  <Catalog Number> (590)
S4693

>  <Synonyms> (590)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (590)
5-HT Receptor

>  <Form> (590)
hydrochloride

>  <URL> (590)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

>  <CAS Number> (590)
29110-48-3

>  <ALogP> (590)
2.412

>  <HBA_Count> (590)
1

>  <HBD_Count> (590)
2

>  <Num_RotatableBonds> (590)
3

>  <Name> (590)
S4693 Guanfacine Hydrochloride.cdx

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/08161717552D

 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
    4.6469    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7361    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (591)
591

>  <Formula> (591)
C20H26ClNO2S2

>  <MolWeight> (591)
412.00894

>  <Item Name> (591)
Tiagabine hydrochloride

>  <Catalog Number> (591)
S4661

>  <Synonyms> (591)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (591)
GABA Receptor

>  <Form> (591)
hydrochloride

>  <URL> (591)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (591)
145821-59-6

>  <ALogP> (591)
2.634

>  <HBA_Count> (591)
1

>  <HBD_Count> (591)
0

>  <Num_RotatableBonds> (591)
6

>  <Name> (591)
S4661 Tiagabine (hydrochloride).cdx

$$$$
S4651 Etoricoxib.cdx
csChFnd80/08161717552D

 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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    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    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
    7.2746    0.7000    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
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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> (592)
592

>  <Formula> (592)
C18H15ClN2O2S

>  <MolWeight> (592)
358.8419

>  <Item Name> (592)
Etoricoxib

>  <Catalog Number> (592)
S4651

>  <Synonyms> (592)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (592)
COX

>  <Form> (592)
Free  Base

>  <URL> (592)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (592)
202409-33-4

>  <ALogP> (592)
3.467

>  <HBA_Count> (592)
4

>  <HBD_Count> (592)
0

>  <Num_RotatableBonds> (592)
3

>  <Name> (592)
S4651 Etoricoxib.cdx

$$$$
S4688 Perampanel.cdx
csChFnd80/08161717552D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    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  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  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 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
  9 16  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
 21 26  2  0  0  0  0
 20 21  1  0  0  0  0
 19 27  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (593)
593

>  <Formula> (593)
C23H15N3O

>  <MolWeight> (593)
349.3847

>  <Item Name> (593)
Perampanel

>  <Catalog Number> (593)
S4688

>  <Synonyms> (593)
Fycompa

>  <Target> (593)
GluR

>  <Form> (593)
Free Base

>  <URL> (593)
http://www.selleckchem.com/products/perampanel.html

>  <CAS Number> (593)
380917-97-5

>  <ALogP> (593)
3.572

>  <HBA_Count> (593)
2

>  <HBD_Count> (593)
0

>  <Num_RotatableBonds> (593)
3

>  <Name> (593)
S4688 Perampanel.cdx

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/08161717552D

 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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    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
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   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
 19 22  1  6  0  0  0
 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> (594)
594

>  <Formula> (594)
C18H27N3O3

>  <MolWeight> (594)
333.42528

>  <Item Name> (594)
Saxagliptin hydrate

>  <Catalog Number> (594)
S4697

>  <Synonyms> (594)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (594)
DPP-4

>  <Form> (594)
hydrate

>  <URL> (594)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (594)
945667-22-1

>  <ALogP> (594)
0.068

>  <HBA_Count> (594)
1

>  <HBD_Count> (594)
1

>  <Num_RotatableBonds> (594)
2

>  <Name> (594)
S4697 Saxagliptin hydrate.cdx

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/08161717552D

 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
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    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
    4.8497    4.2000    0.0000 O   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
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (595)
595

>  <Formula> (595)
C15H10O4

>  <MolWeight> (595)
254.2375

>  <Item Name> (595)
7,8-Dihydroxyflavone

>  <Catalog Number> (595)
S8319

>  <Synonyms> (595)
7,8-DHF

>  <Target> (595)
Trk receptor

>  <Form> (595)
Free Base

>  <URL> (595)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (595)
38183-03-8

>  <ALogP> (595)
2.652

>  <HBA_Count> (595)
2

>  <HBD_Count> (595)
2

>  <Num_RotatableBonds> (595)
1

>  <Name> (595)
7,8-Dihydroxyflavone.cdx

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/08161717552D

 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
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (596)
596

>  <Formula> (596)
C26H28N4O4S

>  <MolWeight> (596)
492.58992

>  <Item Name> (596)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (596)
S7625

>  <Synonyms> (596)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (596)
PARP

>  <Form> (596)
Tosylate

>  <URL> (596)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (596)
1038915-73-9

>  <ALogP> (596)
4.267

>  <HBA_Count> (596)
2

>  <HBD_Count> (596)
2

>  <Num_RotatableBonds> (596)
4

>  <Name> (596)
MK-4827(Niraparib) tosylate.cdx

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/08161717552D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0995    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8870    4.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    1.5985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9492    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1617    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (597)
597

>  <Formula> (597)
C24H24FN7O

>  <MolWeight> (597)
445.4920632

>  <Item Name> (597)
Selonsertib (GS-4997)

>  <Catalog Number> (597)
S8292

>  <Synonyms> (597)
N/A

>  <Target> (597)
Caspase

>  <Form> (597)
Free Base

>  <URL> (597)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

>  <CAS Number> (597)
1448428-04-3

>  <ALogP> (597)
4.054

>  <HBA_Count> (597)
5

>  <HBD_Count> (597)
1

>  <Num_RotatableBonds> (597)
6

>  <Name> (597)
Selonsertib (GS-4997).cdx

$$$$
Epoxomicin.cdx
csChFnd80/08161717552D

 39 39  0  0  0  0  0  0  0  0999 V2000
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   12.4028    3.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7899    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5211    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (598)
598

>  <Formula> (598)
C28H50N4O7

>  <MolWeight> (598)
554.7192

>  <Item Name> (598)
Epoxomicin (BU-4061T)

>  <Catalog Number> (598)
S7038

>  <Synonyms> (598)
N/A

>  <Target> (598)
Proteasome

>  <Form> (598)
Free Base

>  <URL> (598)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

>  <CAS Number> (598)
134381-21-8

>  <ALogP> (598)
1.793

>  <HBA_Count> (598)
6

>  <HBD_Count> (598)
4

>  <Num_RotatableBonds> (598)
16

>  <Name> (598)
Epoxomicin.cdx

$$$$
Vinpocetine.cdx
csChFnd80/08161717552D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (599)
599

>  <Formula> (599)
C22H26N2O2

>  <MolWeight> (599)
350.45404

>  <Item Name> (599)
Vinpocetine (Cavinton)

>  <Catalog Number> (599)
S2110

>  <Synonyms> (599)
N/A

>  <Target> (599)
Sodium Channel

>  <Form> (599)
Free Base

>  <URL> (599)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (599)
42971-09-5

>  <ALogP> (599)
4.294

>  <Num_RotatableBonds> (599)
4

>  <Name> (599)
Vinpocetine.cdx

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/08161717552D

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M  END
>  <Mol_ID> (600)
600

>  <Formula> (600)
C25H26Cl3N7O

>  <MolWeight> (600)
546.87924

>  <Item Name> (600)
CP-945598 HCl

>  <Catalog Number> (600)
S8012

>  <Synonyms> (600)
N/A

>  <Target> (600)
Cannabinoid Receptor

>  <Form> (600)
Hydrochloride

>  <URL> (600)
http://www.selleckchem.com/products/cp-945598-hcl.html

>  <CAS Number> (600)
686347-12-6

>  <ALogP> (600)
4.732

>  <Num_RotatableBonds> (600)
6

>  <Name> (600)
CP 945598 hydrochloride.cdx

$$$$
SCR7.cdx
csChFnd80/08161717552D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (601)
601

>  <Formula> (601)
C18H12N4OS

>  <MolWeight> (601)
332.37908

>  <Item Name> (601)
SCR7

>  <Catalog Number> (601)
S7742

>  <Synonyms> (601)
N/A

>  <Target> (601)
DNA/RNA Synthesis

>  <Form> (601)
Free Base

>  <URL> (601)
http://www.selleckchem.com/products/scr7.html

>  <CAS Number> (601)
1533426-72-0

>  <ALogP> (601)
4.496

>  <HBA_Count> (601)
3

>  <HBD_Count> (601)
2

>  <Num_RotatableBonds> (601)
2

>  <Name> (601)
SCR7.cdx

$$$$
Imidapril hydrochloride.cdx
csChFnd80/08161717552D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (602)
602

>  <Formula> (602)
C20H28ClN3O6

>  <MolWeight> (602)
441.90582

>  <Item Name> (602)
Imidapril HCl

>  <Catalog Number> (602)
S2109

>  <Target> (602)
RAAS

>  <Form> (602)
Hydrochloride

>  <URL> (602)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (602)
89371-37-9

>  <ALogP> (602)
-1.197

>  <HBA_Count> (602)
5

>  <HBD_Count> (602)
1

>  <Num_RotatableBonds> (602)
10

>  <Name> (602)
Imidapril HCl

$$$$
PFI-2.cdx
csChFnd80/08161717552D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (603)
603

>  <Formula> (603)
C23H26ClF4N3O3S

>  <MolWeight> (603)
535.9824528

>  <Item Name> (603)
PFI-2 HCl

>  <Catalog Number> (603)
S7294

>  <Target> (603)
Histone Methyltransferase

>  <Form> (603)
Hydrochloride

>  <URL> (603)
http://www.selleckchem.com/products/pfi-2.html

>  <CAS Number> (603)
1627676-59-8

>  <ALogP> (603)
3.268

>  <HBA_Count> (603)
3

>  <HBD_Count> (603)
2

>  <Num_RotatableBonds> (603)
7

$$$$
Tenovin-6.cdx
csChFnd80/08161717552D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (604)
604

>  <Formula> (604)
C25H34N4O2S

>  <MolWeight> (604)
454.62806

>  <Item Name> (604)
Tenovin-6

>  <Catalog Number> (604)
S4900

>  <Synonyms> (604)
N/A

>  <Target> (604)
p53,Sirtuin

>  <Form> (604)
Free Base

>  <URL> (604)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (604)
1011557-82-6

>  <ALogP> (604)
5.7

>  <HBA_Count> (604)
2

>  <HBD_Count> (604)
3

>  <Num_RotatableBonds> (604)
11

$$$$
