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$$$$
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csChFnd80/05221717082D

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$$$$
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$$$$
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Src

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380843-75-4

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csChFnd80/05221717082D

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MEK

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212631-79-3

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untitled.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (6)
17

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Lenalidomide (CC-5013)

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S1029

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CC-5013

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TNF-alpha

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Free Base

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191732-72-6

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2

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untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (7)
18

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HDAC

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$$$$
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M  END
>  <Mol_ID> (8)
20

>  <Formula> (8)
C28H22F3N7O

>  <MolWeight> (8)
529.5157896

>  <Item Name> (8)
Nilotinib (AMN-107)

>  <Catalog Number> (8)
S1033

>  <Synonyms> (8)
Tasigna

>  <Target> (8)
Bcr-Abl

>  <Form> (8)
Free Base

>  <URL> (8)
http://www.selleckchem.com/products/Nilotinib.html

>  <CAS Number> (8)
641571-10-0

>  <ALogP> (8)
5.084

>  <HBA_Count> (8)
5

>  <HBD_Count> (8)
2

>  <Num_RotatableBonds> (8)
7

>  <Name> (8)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221717082D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 16 11  1  0  0  0  0
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  7 19  2  0  0  0  0
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M  END
>  <Mol_ID> (9)
22

>  <Formula> (9)
C16H14F3IN2O4

>  <MolWeight> (9)
482.1930396

>  <Item Name> (9)
PD0325901

>  <Catalog Number> (9)
S1036

>  <Synonyms> (9)
N/A

>  <Target> (9)
MEK

>  <Form> (9)
Free Base

>  <URL> (9)
http://www.selleckchem.com/products/PD-0325901.html

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

>  <ALogP> (9)
2.578

>  <HBA_Count> (9)
2

>  <HBD_Count> (9)
4

>  <Num_RotatableBonds> (9)
7

>  <Name> (9)
untitled.cdx

$$$$
Trichostatin A.cdx
csChFnd80/05221717082D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7701    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  1  0  0  0
M  END
>  <Mol_ID> (10)
29

>  <Formula> (10)
C17H22N2O3

>  <MolWeight> (10)
302.36818

>  <Item Name> (10)
Trichostatin A (TSA)

>  <Catalog Number> (10)
S1045

>  <Synonyms> (10)
TSA

>  <Target> (10)
HDAC

>  <Form> (10)
Free Base

>  <URL> (10)
http://www.selleckchem.com/products/Trichostatin-A.html

>  <CAS Number> (10)
58880-19-6

>  <ALogP> (10)
2.772

>  <HBA_Count> (10)
2

>  <HBD_Count> (10)
1

>  <Num_RotatableBonds> (10)
6

>  <Name> (10)
Trichostatin A.cdx

$$$$
untitled.cdx
csChFnd80/05221717082D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20  9  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 30  1  0  0  0  0
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M  END
>  <Mol_ID> (11)
32

>  <Formula> (11)
C23H28N8OS

>  <MolWeight> (11)
464.58642

>  <Item Name> (11)
VX-680 (MK-0457, Tozasertib)

>  <Catalog Number> (11)
S1048

>  <Synonyms> (11)
N/A

>  <Target> (11)
Aurora Kinase

>  <Form> (11)
Free Base

>  <URL> (11)
http://www.selleckchem.com/products/VX-680(MK-0457).html

>  <CAS Number> (11)
639089-54-6

>  <ALogP> (11)
4.445

>  <HBA_Count> (11)
4

>  <HBD_Count> (11)
3

>  <Num_RotatableBonds> (11)
7

>  <Name> (11)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221717082D

 39 45  0  0  0  0  0  0  0  0999 V2000
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p38 MAPK

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152121-47-6

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Akt

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Dihydrochloride

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

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1032350-13-2

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c-Met

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658084-23-2

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HDAC

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SAR240550

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PARP

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160003-66-7

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C21H17NO3S2

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N/A

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ATM

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Free Base

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587871-26-9

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$$$$
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IGF-1R

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1089283-49-7

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$$$$
untitled.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (31)
75

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (32)
78

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (33)
86

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C31H43N3O8

>  <MolWeight> (33)
585.68842

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

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Telomerase

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M  END
>  <Mol_ID> (42)
118

>  <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

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Anastrozole.cdx

$$$$
Aprepitant.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (43)
119

>  <Formula> (43)
C23H21F7N4O3

>  <MolWeight> (43)
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>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (44)
121

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (45)
124

>  <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

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>  <Name> (45)
Exemestane.cdx

$$$$
Irinotecan.cdx
csChFnd80/05221717082D

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   16.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.5252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    5.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    6.0622    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
 11 12  1  0  0  0  0
  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
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 25  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  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
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
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M  END
>  <Mol_ID> (46)
125

>  <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
csChFnd80/05221717082D

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    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0596    9.5835    0.0000 F   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
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
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 27 22  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  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)
128

>  <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
csChFnd80/05221717082D

 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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   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20 15  1  0  0  0  0
 14 21  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)
133

>  <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
csChFnd80/05221717082D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (49)
147

>  <Formula> (49)
C19H26O3

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2-Methoxyestradiol

>  <Catalog Number> (49)
S1233

>  <Synonyms> (49)
2-ME2

>  <Target> (49)
HIF

>  <Form> (49)
Free Base

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

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

>  <ALogP> (49)
3.821

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2-Methoxyestradiol.cdx

$$$$
Letrozole.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (50)
148

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C17H11N5

>  <MolWeight> (50)
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

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3

>  <Name> (50)
Letrozole.cdx

$$$$
MDV3100.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (51)
154

>  <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

>  <CAS Number> (51)
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
csChFnd80/05221717082D

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>  <Mol_ID> (52)
159

>  <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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4

>  <Name> (52)
Ramelteon.cdx

$$$$
s4261.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (53)
160

>  <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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3.526

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s4261.cdx

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/05221717082D

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C22H23ClF3N

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AMG-073 HCl (Cinacalcet hydrochloride)

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Mimpara, Sensipar

>  <Target> (54)
CaSR

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Hydrochloride

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

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

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6.338

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Cinacalcet Hydrochloride.cdx

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Celecoxib.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (55)
162

>  <Formula> (55)
C17H14F3N3O2S

>  <MolWeight> (55)
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>  <Item Name> (55)
Celecoxib

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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

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3

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1

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4

>  <Name> (55)
Celecoxib.cdx

$$$$
PLX-4032.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (56)
166

>  <Formula> (56)
C23H18ClF2N3O3S

>  <MolWeight> (56)
489.9221264

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

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S1267

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RG7204

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Raf

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Free Base

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

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918504-65-1

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4.953

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PLX-4032.cdx

$$$$
Aniracetam.cdx
csChFnd80/05221717082D

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170

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Draganon, Sarpul, Ampamet

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AMPA Receptor-kainate Receptor-NMDA Receptor

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Free Base

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

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72432-10-1

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Aniracetam.cdx

$$$$
Felodipine.cdx
csChFnd80/05221717082D

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C18H19Cl2NO4

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Felodipine (Plendil)

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S1885

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Renedil, Feloday

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NULL

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Free Base

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

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72509-76-3

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3.549

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Felodipine.cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/05221717082D

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200

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C24H25FNNaO4

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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

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93957-55-2

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2.77

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0

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FLUVASTATIN SODIUM.cdx

$$$$
ki16425.cdx
csChFnd80/05221717082D

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220

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C23H23ClN2O5S

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S1315

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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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ki16425.cdx

$$$$
Costunolide.cdx
csChFnd80/05221717082D

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222

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C15H20O2

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Telomerase

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Free Base

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553-21-9

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Costunolide.cdx

$$$$
Doxazosin mesylate.cdx
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Adrenergic Receptor

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GABA 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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csChFnd80/05221717082D

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>  <Mol_ID> (68)
241

>  <Formula> (68)
C21H24NNaO8S

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Rigosertib (ON-01910)

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S1362

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ON-01910

>  <Target> (68)
PLK

>  <Form> (68)
Sodium Salt

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

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1225497-78-8

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ON-01910.cdx

$$$$
BMS707035.cdx
csChFnd80/05221717082D

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245

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C17H19FN4O5S

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BMS-707035

>  <Catalog Number> (69)
S1366

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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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BMS707035.cdx

$$$$
Isotretinoin.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (70)
251

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C20H28O2

>  <MolWeight> (70)
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Isotretinoin

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

>  <Target> (70)
Hydroxylase

>  <Form> (70)
Free Base

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

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Isotretinoin.cdx

$$$$
Stavudine.cdx
csChFnd80/05221717082D

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264

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C10H12N2O4

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Zerit

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Reverse Transcriptase

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Free Base

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Stavudine.cdx

$$$$
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csChFnd80/05221717082D

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>  <Mol_ID> (72)
267

>  <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

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5

>  <Name> (72)
S1130.cdx

$$$$
Rolipram.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (73)
279

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (74)
287

>  <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
csChFnd80/05221717082D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (75)
292

>  <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

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1

>  <Num_RotatableBonds> (75)
9

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

$$$$
SB207499.cdx
csChFnd80/05221717082D

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FCE28073.cdx

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ROCK

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PDE

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Pimobendan.cdx

$$$$
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csChFnd80/05221717082D

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EX 527

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S1541

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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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3.149

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1

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2

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1

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EX527.cdx

$$$$
VX-809.cdx
csChFnd80/05221717082D

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359

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C24H18F2N2O5

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VX-809 (Lumacaftor)

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S1565

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CFTR

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936727-05-8

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VX-809.cdx

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/05221717082D

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360

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TNF-alpha, COX

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19171-19-8

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ALVESCO (ciclesonide).cdx

$$$$
KU-60019.cdx
csChFnd80/05221717082D

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ATM

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$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (97)
368

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (98)
369

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (99)
371

>  <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
csChFnd80/05221717082D

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>  <Mol_ID> (100)
372

>  <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)
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425386-60-3

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Semagacestat.cdx

$$$$
Naproxen sodium.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (101)
391

>  <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
csChFnd80/05221717082D

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>  <Mol_ID> (102)
395

>  <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

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2

>  <Num_RotatableBonds> (102)
0

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

$$$$
AT101.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (103)
407

>  <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
csChFnd80/05221717082D

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>  <Mol_ID> (104)
443

>  <Formula> (104)
C30H28FN7O3

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

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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)
5.14

>  <HBA_Count> (104)
6

>  <HBD_Count> (104)
3

>  <Num_RotatableBonds> (104)
7

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

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (105)
458

>  <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
csChFnd80/05221717082D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (106)
482

>  <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
csChFnd80/05221717082D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (107)
495

>  <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
csChFnd80/05221717082D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (108)
510

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (109)
511

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C29H41F2N5O

>  <MolWeight> (109)
513.6655464

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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

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1

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8

>  <Name> (109)
untitled.cdx

$$$$
Raltegravir.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (110)
512

>  <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

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3

>  <Num_RotatableBonds> (110)
6

>  <Name> (110)
Raltegravir.cdx

$$$$
pyrimethamine.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (111)
513

>  <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

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2.75

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2

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2

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2

>  <Name> (111)
pyrimethamine.cdx

$$$$
Naftopidil.cdx
csChFnd80/05221717082D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (112)
555

>  <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

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1

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7

>  <Name> (112)
Naftopidil.cdx

$$$$
GSK 1292263.cdx
csChFnd80/05221717082D

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PLK

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csChFnd80/05221717082D

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M  END
>  <Mol_ID> (121)
601

>  <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
csChFnd80/05221717082D

 47 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (122)
602

>  <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
csChFnd80/05221717082D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (123)
613

>  <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
csChFnd80/05221717082D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
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5-hydroxymethyl tolterodine (PNU 200577)

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N/A

>  <Target> (124)
AChR

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Free Base

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http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

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207679-81-0

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PNU200577.cdx

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VX 765.cdx
csChFnd80/05221717082D

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622

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C24H33ClN4O6

>  <MolWeight> (125)
508.99502

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Belnacasan (VX-765)

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S2228

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N/A

>  <Target> (125)
Caspase

>  <Form> (125)
Free Base

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

>  <CAS Number> (125)
273404-37-8

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VX 765.cdx

$$$$
Bengenin.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (126)
623

>  <Formula> (126)
C14H16O9

>  <MolWeight> (126)
328.27144

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

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S2270

>  <Synonyms> (126)
Cuscutin

>  <Target> (126)
Others

>  <Form> (126)
Free Base

>  <URL> (126)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

>  <CAS Number> (126)
477-90-7

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Bengenin.cdx

$$$$
Cryptotanshinone.cdx
csChFnd80/05221717082D

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630

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C19H20O3

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STAT

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Free Base

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Cryptotanshinone.cdx

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/05221717082D

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>  <Formula> (128)
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>  <Item Name> (128)
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Istin, Norvasc, Caduet

>  <Target> (128)
Calcium Channel

>  <Form> (128)
Free Base

>  <URL> (128)
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88150-42-9

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AMLODIPINE (amlodipine).cdx

$$$$
Rotundine.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (129)
643

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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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csChFnd80/05221717082D

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670

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C15H20O3

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248.3175

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

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S2341

>  <Synonyms> (130)
N/A

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

>  <Form> (130)
Free Base

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

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

>  <ALogP> (130)
2.923

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0

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0

>  <Name> (130)
Parthenolide.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/05221717082D

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687

>  <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
csChFnd80/05221717082D

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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
csChFnd80/05221717082D

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Src

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FXR

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Adrenergic Receptor

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Oxymetazoline HCl.cdx

$$$$
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M  END
>  <Mol_ID> (137)
724

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (138)
729

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (139)
751

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (140)
752

>  <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
csChFnd80/05221717082D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (141)
755

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (142)
758

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (143)
776

>  <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
csChFnd80/05221717082D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (144)
787

>  <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
csChFnd80/05221717082D

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Apatinib.cdx
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>  <Mol_ID> (173)
852

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C24H26N2O4

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406.47424

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Carvedilol

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S1831

>  <Synonyms> (173)
Coreg, Dilatrend

>  <Target> (173)
Adrenergic Receptor

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Free Base

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

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72956-09-3

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4.014

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CARVEDILOL (carvedilol).cdx

$$$$
SB415286.cdx
csChFnd80/05221717082D

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862

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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
csChFnd80/05221717082D

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>  <Mol_ID> (175)
864

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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

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668270-12-0

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5

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Linagliptin.cdx

$$$$
CP868569.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (176)
867

>  <Formula> (176)
C26H29N5O2

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

>  <Catalog Number> (176)
S2730

>  <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
csChFnd80/05221717082D

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    2.4249    2.1000    0.0000 N   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
    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)
871

>  <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
csChFnd80/05221717082D

 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)
872

>  <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
csChFnd80/05221717082D

 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
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 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)
880

>  <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
csChFnd80/05221717082D

 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)
900

>  <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
csChFnd80/05221717082D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (181)
911

>  <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
csChFnd80/05221717082D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (182)
915

>  <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
csChFnd80/05221717082D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (183)
916

>  <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
csChFnd80/05221717082D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (184)
923

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (185)
929

>  <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)
2

>  <HBD_Count> (185)
0

>  <Num_RotatableBonds> (185)
3

>  <Name> (185)
Captopril.cdx

$$$$
Cyproterone acetate.cdx
csChFnd80/05221717082D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (186)
931

>  <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
csChFnd80/05221717082D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (187)
936

>  <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

$$$$

csChFnd80/05221717082D

 75 80  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (188)
946

>  <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
csChFnd80/05221717082D

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FGFR

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M  END
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1017

>  <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
csChFnd80/05221717082D

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  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (206)
1018

>  <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
csChFnd80/05221717082D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (207)
1021

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (208)
1025

>  <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

>  <HBD_Count> (208)
4

>  <Num_RotatableBonds> (208)
4

>  <Name> (208)
Daunomycin HCL.cdx

$$$$
NVP-TAE226.cdx
csChFnd80/05221717082D

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M  END
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1033

>  <Formula> (213)
C23H36N2O2

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>  <Item Name> (213)
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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3.174

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2

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2

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Finasteride.cdx

$$$$
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csChFnd80/05221717082D

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>  <Item Name> (214)
Lidocaine (Alphacaine)

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S1357

>  <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

>  <ALogP> (214)
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1

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1

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ALPHACAINE (lidocaine).cdx

$$$$
Tioxolone.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (215)
1041

>  <Formula> (215)
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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1

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0

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Tioxolone.cdx

$$$$
ADX47273.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (216)
1042

>  <Formula> (216)
C20H17F2N3O2

>  <MolWeight> (216)
369.3646864

>  <Item Name> (216)
ADX-47273

>  <Catalog Number> (216)
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
csChFnd80/05221717082D

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>  <Mol_ID> (217)
1047

>  <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

>  <ALogP> (217)
1.544

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2

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TPCA-1.cdx

$$$$
Entacapone.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (218)
1049

>  <Formula> (218)
C14H15N3O5

>  <MolWeight> (218)
305.286

>  <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

>  <HBA_Count> (218)
1

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>  <Name> (218)
Entacapone.cdx

$$$$
Gliquidone.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (219)
1052

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (220)
1058

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (221)
1069

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (222)
1075

>  <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
csChFnd80/05221717082D

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11

>  <Name> (227)
Bosentan hydrate.cdx

$$$$
Forskolin.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (228)
1101

>  <Formula> (228)
C22H34O7

>  <MolWeight> (228)
410.50116

>  <Item Name> (228)
Forskolin

>  <Catalog Number> (228)
S2449

>  <Synonyms> (228)
Coleonol

>  <Target> (228)
cAMP

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/forskolin.html

>  <CAS Number> (228)
66575-29-9

>  <ALogP> (228)
0.837

>  <HBA_Count> (228)
4

>  <HBD_Count> (228)
2

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3

>  <Name> (228)
Forskolin.cdx

$$$$
U-104.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (229)
1118

>  <Formula> (229)
C13H12FN3O3S

>  <MolWeight> (229)
309.3160832

>  <Item Name> (229)
U-104

>  <Catalog Number> (229)
S2866

>  <Synonyms> (229)
N/A

>  <Target> (229)
Carbonic Anhydrase

>  <Form> (229)
Free Base

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

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

>  <ALogP> (229)
1.433

>  <HBA_Count> (229)
3

>  <HBD_Count> (229)
3

>  <Num_RotatableBonds> (229)
3

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

$$$$
MRS 2578.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (230)
1119

>  <Formula> (230)
C20H20N6S4

>  <MolWeight> (230)
472.673

>  <Item Name> (230)
MRS 2578

>  <Catalog Number> (230)
S2855

>  <Synonyms> (230)
N/A

>  <Target> (230)
P2 Receptor

>  <Form> (230)
Free Base

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

>  <CAS Number> (230)
711019-86-2

>  <ALogP> (230)
7.004

>  <HBA_Count> (230)
2

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4

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13

>  <Name> (230)
MRS 2578.cdx

$$$$
GW4064.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (231)
1122

>  <Formula> (231)
C28H22Cl3NO4

>  <MolWeight> (231)
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>  <Item Name> (231)
GW 4064

>  <Catalog Number> (231)
S2782

>  <Synonyms> (231)
N/A

>  <Target> (231)
FXR

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Free Base

>  <URL> (231)
http://www.selleckchem.com/products/gw-4064.html

>  <CAS Number> (231)
278779-30-9

>  <ALogP> (231)
8.682

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4

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0

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>  <Name> (231)
GW4064.cdx

$$$$
VU 0364770.cdx
csChFnd80/05221717082D

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SB 742457.cdx

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ZM306416.cdx
csChFnd80/05221717082D

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VEGFR

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Levosulpiride.cdx
csChFnd80/05221717082D

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Dopamine Receptor

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$$$$
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csChFnd80/05221717082D

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Opioid Receptor

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Naltrexone HCl

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Opioid Receptor

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HCl

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$$$$
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PPAR

>  <Form> (242)
Free Base

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22978-25-2

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GW9662.cdx

$$$$
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PKC

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Go 6983.cdx

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>  <Name> (244)
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>  <Form> (249)
Free Base

>  <URL> (249)
http://www.selleckchem.com/products/ki16198.html

>  <CAS Number> (249)
355025-13-7

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5.269

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Ki16198.cdx

$$$$
icotinib.cdx
csChFnd80/05221717082D

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1174

>  <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

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2

>  <Name> (250)
icotinib.cdx

$$$$
Fluvoxamine maleate.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (251)
1179

>  <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
csChFnd80/05221717082D

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>  <Mol_ID> (252)
1180

>  <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

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2.131

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2

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1

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0

>  <Name> (252)
Oxcarbazepine.cdx

$$$$
H-89.cdx
csChFnd80/05221717082D

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

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>  <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

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

$$$$
Linezolid.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (254)
1188

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (255)
1191

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (256)
1194

>  <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
csChFnd80/05221717082D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (257)
1202

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (258)
1204

>  <Formula> (258)
C24H36O5

>  <MolWeight> (258)
404.53964

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

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

$$$$
Lafutidine.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (259)
1207

>  <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

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1

>  <Num_RotatableBonds> (259)
11

>  <Name> (259)
Lafutidine.cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (260)
1212

>  <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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6

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24

>  <Name> (260)
Atorvastatin calcium.cdx

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (261)
1218

>  <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

>  <ALogP> (261)
3.378

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1

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Dexmedetomidine hydrochloride.cdx

$$$$
Rasagiline mesylate.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (262)
1223

>  <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

>  <Num_RotatableBonds> (262)
2

>  <Name> (262)
Rasagiline mesylate.cdx

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (263)
1238

>  <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

>  <Num_RotatableBonds> (263)
7

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

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/05221717082D

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>  <Mol_ID> (264)
1246

>  <Formula> (264)
C11H6F3NO2S

>  <MolWeight> (264)
273.2310496

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

$$$$
VE-821.cdx
csChFnd80/05221717082D

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>  <Formula> (265)
C18H16N4O3S

>  <MolWeight> (265)
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VE-821

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S8007

>  <Synonyms> (265)
N/A

>  <Target> (265)
ATM/ATR

>  <Form> (265)
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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (266)
1257

>  <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
csChFnd80/05221717082D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (267)
1258

>  <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
csChFnd80/05221717082D

 37 39  0  0  0  0  0  0  0  0999 V2000
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 11  9  1  1  0  0  0
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M  END
>  <Mol_ID> (268)
1262

>  <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

$$$$

csChFnd80/05221717082D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (269)
1265

>  <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
csChFnd80/05221717082D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (270)
1268

>  <Formula> (270)
C13H13ClN2O2

>  <MolWeight> (270)
264.70752

>  <Item Name> (270)
Ozagrel HCl

>  <Catalog Number> (270)
S2067

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N/A

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P450 (e.g. CYP17)

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HCl

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

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78712-43-3

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Ozagrel hydrochloride.cdx

$$$$
OSI-906.cdx
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C26H23N5O

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421.49372

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OSI-906 (Linsitinib)

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S1091

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N/A

>  <Target> (271)
IGF-1R

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Free Base

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867160-71-2

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OSI-906.cdx

$$$$
aicar.cdx
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AICAR, AICA-riboside

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AMPK

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Free Base

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2627-69-2

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3

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aicar.cdx

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GW 9508.cdx
csChFnd80/05221717082D

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C22H21NO3

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GPR

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Free Base

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885101-89-3

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GW 9508.cdx

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AP26113.cdx
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ALK

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$$$$
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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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PF-04708671.cdx

$$$$
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csChFnd80/05221717082D

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PF-05208749 HCl

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Estrogen/progestin receptor

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Topoisomerase

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86639-52-3

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SN-38.cdx

$$$$
sertraline hydrochloride.cdx
csChFnd80/05221717082D

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5-HT Receptor

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HCl

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sertraline hydrochloride.cdx

$$$$
ABT-199.cdx
csChFnd80/05221717082D

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ABT-199.cdx

$$$$
Birinapant (TL32711).cdx
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Caspase

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SGLT

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Empagliflozin (BI10773).cdx

$$$$
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M  END
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1346

>  <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

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5

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8

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GSK J4 HCL.cdx

$$$$
STATTIC.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (291)
1347

>  <Formula> (291)
C8H5NO4S

>  <MolWeight> (291)
211.1946

>  <Item Name> (291)
Stattic

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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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (292)
1348

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (293)
1351

>  <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

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>  <Name> (293)
Aminosalicylate sodium.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (294)
1361

>  <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

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

$$$$
GW2580.cdx
csChFnd80/05221717082D

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1366

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C20H22N4O3

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S8042

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N/A

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CSF-1R

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Free Base

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http://www.selleckchem.com/products/gw2580.html

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

>  <ALogP> (295)
3.127

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2

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7

>  <Name> (295)
GW2580.cdx

$$$$
Ticagrelor.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (296)
1369

>  <Formula> (296)
C23H28F2N6O4S

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522.5680264

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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

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5

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4

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10

>  <Name> (296)
Ticagrelor.cdx

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/05221717082D

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>  <Mol_ID> (297)
1370

>  <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

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4

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3

>  <Num_RotatableBonds> (297)
1

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

$$$$
Tolazoline HCl.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (298)
1386

>  <Formula> (298)
C10H13ClN2

>  <MolWeight> (298)
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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

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1.533

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1

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2

>  <Name> (298)
Tolazoline HCl.cdx

$$$$
AMG-517.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (299)
1388

>  <Formula> (299)
C20H13F3N4O2S

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430.4030296

>  <Item Name> (299)
AMG-517

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TRPV

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AMG-517.cdx

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N/A

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DNA Methyltransferase

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Free Base

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3690-10-6

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Zebularine.cdx

$$$$
AZD 2461.cdx
csChFnd80/05221717082D

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PARP

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AZD 2461.cdx

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Embelin.cdx
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Syk

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MMP

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IDO

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Lomeguatrib

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S8056

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PaTrin-2

>  <Target> (326)
DNA Methyltransferase

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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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192441-08-0.cdx

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1547

>  <Formula> (327)
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
csChFnd80/05221717082D

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1551

>  <Formula> (328)
C9H12ClNR

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Tranylcypromine (2-PCPA) HCl

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S4246

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N/A

>  <Target> (328)
MAO

>  <Form> (328)
Hydrochloride

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4548-34-9

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0

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1

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S4246.cdx

$$$$
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csChFnd80/05221717082D

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>  <Mol_ID> (329)
1558

>  <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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1559

>  <Formula> (330)
C17H17BrN2O5

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HA14-1

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S1071

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HA141

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Bcl-2

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Free Base

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M  END
>  <Mol_ID> (336)
1583

>  <Formula> (336)
C15H22N2O2

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>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (337)
1587

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (338)
1588

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (339)
1589

>  <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
csChFnd80/05221717082D

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GPR

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Golgicide A

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S7266

>  <Synonyms> (345)
N/A

>  <Target> (345)
ATPase

>  <Form> (345)
Free Base

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http://www.selleckchem.com/products/golgicide-a.html

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1139889-93-2

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3.253

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Golgicide A.cdx

$$$$
EHop-016.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (346)
1601

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C25H30N6O

>  <MolWeight> (346)
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EHop-016

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S7319

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N/A

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Rac

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Free Base

>  <URL> (346)
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1380432-32-5

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3

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>  <Name> (346)
EHop-016.cdx

$$$$
KPT-185.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (347)
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CRM1

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5

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KPT-185.cdx

$$$$
KPT-276.cdx
csChFnd80/05221717082D

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>  <Mol_ID> (348)
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>  <Target> (348)
CRM1

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>  <URL> (348)
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1421919-75-6

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>  <Name> (348)
KPT-276.cdx

$$$$
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csChFnd80/05221717082D

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LDN-212854.cdx

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M  END
>  <Mol_ID> (419)
1834

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (420)
1842

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (421)
1849

>  <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
csChFnd80/05221717082D

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>  <Mol_ID> (422)
1852

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (423)
1855

>  <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
csChFnd80/05221717082D

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    4.6151    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4034    1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7806    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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)
1861

>  <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
csChFnd80/05221717082D

 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
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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)
1863

>  <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
csChFnd80/05221717082D

 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
 19 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (426)
1868

>  <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
csChFnd80/05221717082D

 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)
1877

>  <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
csChFnd80/05221717082D

 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
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   11.5729    6.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7019    7.9930    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  1  0  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
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  4 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 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)
1878

>  <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
csChFnd80/05221717082D

 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
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    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
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  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
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 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)
1881

>  <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
csChFnd80/05221717082D

 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
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    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9997   10.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9125    8.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5827    8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (430)
1882

>  <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

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

>  <CAS Number> (430)
162635-04-3

>  <ALogP> (430)
6.039

>  <HBA_Count> (430)
12

>  <HBD_Count> (430)
3

>  <Num_RotatableBonds> (430)
11

>  <Name> (430)
Temsirolimus.cdx

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (431)
1883

>  <Formula> (431)
C15H22N2O3

>  <MolWeight> (431)
278.34678

>  <Item Name> (431)
Santacruzamate A (CAY10683)

>  <Catalog Number> (431)
S7595

>  <Synonyms> (431)
N/A

>  <Target> (431)
HDAC

>  <Form> (431)
Free Base

>  <URL> (431)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

>  <CAS Number> (431)
1477949-42-0

>  <ALogP> (431)
1.899

>  <HBA_Count> (431)
3

>  <HBD_Count> (431)
2

>  <Num_RotatableBonds> (431)
9

>  <Name> (431)
CAY10683 (Santacruzamate A).cdx

$$$$
6H05.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (432)
1884

>  <Formula> (432)
C22H31ClF3N3O4S3

>  <MolWeight> (432)
590.1424496

>  <Item Name> (432)
6H05

>  <Catalog Number> (432)
S7330

>  <Synonyms> (432)
N/A

>  <Target> (432)
Rho

>  <Form> (432)
triflouroacetate

>  <URL> (432)
http://www.selleckchem.com/products/6h05.html

>  <CAS Number> (432)
No

>  <ALogP> (432)
1.174

>  <HBA_Count> (432)
3

>  <HBD_Count> (432)
1

>  <Num_RotatableBonds> (432)
12

>  <Name> (432)
6H05.cdx

$$$$
ARQ 621.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (433)
1885

>  <Formula> (433)
C28H24Cl2FN5O2

>  <MolWeight> (433)
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>  <Item Name> (433)
ARQ 621

>  <Catalog Number> (433)
S7355

>  <Synonyms> (433)
N/A

>  <Target> (433)
Kinesin

>  <Form> (433)
Free Base

>  <URL> (433)
http://www.selleckchem.com/products/arq-621.html

>  <CAS Number> (433)
1095253-39-6

>  <ALogP> (433)
5.98

>  <HBA_Count> (433)
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>  <Name> (433)
ARQ 621.cdx

$$$$
GNE-9605.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (434)
1888

>  <Formula> (434)
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
csChFnd80/05221717082D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (435)
1889

>  <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
csChFnd80/05221717082D

 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)
1897

>  <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
csChFnd80/05221717082D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (437)
1901

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (438)
1902

>  <Formula> (438)
C14H20ClNO3

>  <MolWeight> (438)
285.7665

>  <Item Name> (438)
PD128907 HCl

>  <Catalog Number> (438)
S2168

>  <Synonyms> (438)
PD128907

>  <Target> (438)
Dopamine Receptor

>  <Form> (438)
Hydrochloride 

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

>  <CAS Number> (438)
112960-16-4

>  <ALogP> (438)
2.463

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2

>  <HBD_Count> (438)
1

>  <Num_RotatableBonds> (438)
2

>  <Name> (438)
PD128907.cdx

$$$$
Splitomicin.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (439)
1905

>  <Formula> (439)
C13H10O2

>  <MolWeight> (439)
198.2173

>  <Item Name> (439)
Splitomicin

>  <Catalog Number> (439)
S7593

>  <Synonyms> (439)
N/A

>  <Target> (439)
Sirtuin

>  <Form> (439)
Free Base

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

>  <CAS Number> (439)
5690-03-9

>  <ALogP> (439)
2.831

>  <HBA_Count> (439)
2

>  <HBD_Count> (439)
0

>  <Num_RotatableBonds> (439)
0

>  <Name> (439)
Splitomicin.cdx

$$$$
UMI-77 .cdx
csChFnd80/05221717082D

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>  <Mol_ID> (440)
1908

>  <Formula> (440)
C18H14BrNO5S2

>  <MolWeight> (440)
468.34146

>  <Item Name> (440)
UMI-77

>  <Catalog Number> (440)
S7531

>  <Synonyms> (440)
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

>  <HBA_Count> (440)
3

>  <HBD_Count> (440)
2

>  <Num_RotatableBonds> (440)
6

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

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/05221717082D

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>  <Mol_ID> (441)
1917

>  <Formula> (441)
C14H16ClF2N3S

>  <MolWeight> (441)
331.8117464

>  <Item Name> (441)
(R)-Nepicastat HCl

>  <Catalog Number> (441)
S4926

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

>  <Target> (441)
Hydroxylase

>  <Form> (441)
Hydrochloride

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

>  <CAS Number> (441)
195881-94-8

>  <ALogP> (441)
3.008

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0

>  <HBD_Count> (441)
2

>  <Num_RotatableBonds> (441)
2

>  <Name> (441)
(R)-Nepicastat HCL(RS-25560-198).cdx

$$$$
VS-5584 (SB2343).cdx
csChFnd80/05221717082D

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>  <Mol_ID> (442)
1918

>  <Formula> (442)
C17H22N8O

>  <MolWeight> (442)
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>  <Item Name> (442)
VS-5584 (SB2343)

>  <Catalog Number> (442)
S7016

>  <Synonyms> (442)
N/A

>  <Target> (442)
PI3K

>  <Form> (442)
Free Base

>  <URL> (442)
http://www.selleckchem.com/products/vs-5584-sb2343.html

>  <CAS Number> (442)
1246560-33-7

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>  <Name> (442)
VS-5584 (SB2343).cdx

$$$$
Ro5203280.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (443)
1920

>  <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
csChFnd80/05221717082D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (444)
1923

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (445)
1932

>  <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
csChFnd80/05221717082D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (446)
1933

>  <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
csChFnd80/05221717082D

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Epigenetic Reader Domain

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Histone Methyltransferase

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Rho

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M  END
>  <Mol_ID> (451)
1950

>  <Formula> (451)
C13H20Cl4N2O3

>  <MolWeight> (451)
394.1215

>  <Item Name> (451)
PX-478 2HCl

>  <Catalog Number> (451)
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

>  <HBA_Count> (451)
1

>  <HBD_Count> (451)
1

>  <Num_RotatableBonds> (451)
8

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

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (452)
1951

>  <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
csChFnd80/05221717082D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (453)
1955

>  <Formula> (453)
C22H30N4O6

>  <MolWeight> (453)
446.4968

>  <Item Name> (453)
CAY10603

>  <Catalog Number> (453)
S7596

>  <Synonyms> (453)
N/A

>  <Target> (453)
HDAC

>  <Form> (453)
Free Base

>  <URL> (453)
http://www.selleckchem.com/products/cay10603.html

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

>  <ALogP> (453)
3.23

>  <HBA_Count> (453)
6

>  <HBD_Count> (453)
3

>  <Num_RotatableBonds> (453)
12

>  <Name> (453)
CAY10603.cdx

$$$$
ML234.cdx
csChFnd80/05221717082D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (454)
1969

>  <Formula> (454)
C21H23N3O2

>  <MolWeight> (454)
349.42622

>  <Item Name> (454)
ML324

>  <Catalog Number> (454)
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

>  <HBA_Count> (454)
2

>  <HBD_Count> (454)
2

>  <Num_RotatableBonds> (454)
6

>  <Name> (454)
ML234.cdx

$$$$
4SC-202.cdx
csChFnd80/05221717082D

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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  2  0  0  0  0
 12 31  2  0  0  0  0
  9 32  1  0  0  0  0
M  END
>  <Mol_ID> (455)
1972

>  <Formula> (455)
C23H21N5O3S

>  <MolWeight> (455)
447.50954

>  <Item Name> (455)
4SC-202

>  <Catalog Number> (455)
S7555

>  <Synonyms> (455)
N/A

>  <Target> (455)
HDAC

>  <Form> (455)
Free Base

>  <URL> (455)
http://www.selleckchem.com/products/4sc-202.html

>  <CAS Number> (455)
910462-43-0

>  <ALogP> (455)
2.955

>  <HBA_Count> (455)
4

>  <HBD_Count> (455)
2

>  <Num_RotatableBonds> (455)
6

>  <Name> (455)
4SC-202.cdx

$$$$
SecinH3.cdx
csChFnd80/05221717082D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4057    1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    4.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    4.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1016    5.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8819    7.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6768    5.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    8.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    8.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    7.7124    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
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 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 12  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (456)
1973

>  <Formula> (456)
C24H20N4O4S

>  <MolWeight> (456)
460.505

>  <Item Name> (456)
SecinH3

>  <Catalog Number> (456)
S7685

>  <Synonyms> (456)
N/A

>  <Target> (456)
Others

>  <Form> (456)
Free Base

>  <URL> (456)
http://www.selleckchem.com/products/secinh3.html

>  <CAS Number> (456)
853625-60-2

>  <ALogP> (456)
4.748

>  <HBA_Count> (456)
6

>  <HBD_Count> (456)
1

>  <Num_RotatableBonds> (456)
7

>  <Name> (456)
SecinH3.cdx

$$$$
GSK2830371.cdx
csChFnd80/05221717082D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.4208    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0071    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684    3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    3.7175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    2.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437    3.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3628    3.3843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4900    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    1.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    5.3730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0814    5.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7787    3.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5014    4.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7632    5.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9773    4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0052    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4189    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0287    6.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3541    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5008    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3087    2.2408    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
  8 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 11 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1974

>  <Formula> (457)
C23H29ClN4O2S

>  <MolWeight> (457)
461.01996

>  <Item Name> (457)
GSK2830371

>  <Catalog Number> (457)
S7573

>  <Synonyms> (457)
N/A

>  <Target> (457)
Angiogenesis

>  <Form> (457)
Free Base

>  <URL> (457)
http://www.selleckchem.com/products/gsk2830371.html

>  <CAS Number> (457)
1404456-53-6

>  <ALogP> (457)
4.064

>  <HBA_Count> (457)
3

>  <HBD_Count> (457)
3

>  <Num_RotatableBonds> (457)
9

>  <Name> (457)
GSK2830371.cdx

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/05221717082D

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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
    6.0622    2.1000    0.0000 O   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    2.1000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899    1.3300    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 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
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 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
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (458)
1980

>  <Formula> (458)
C24H28Cl2N2O4

>  <MolWeight> (458)
479.39612

>  <Item Name> (458)
SBE 13 HCl

>  <Catalog Number> (458)
S7720

>  <Synonyms> (458)
N/A

>  <Target> (458)
PLK

>  <Form> (458)
Hydrochloride

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

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

>  <ALogP> (458)
4.895

>  <HBA_Count> (458)
5

>  <HBD_Count> (458)
1

>  <Num_RotatableBonds> (458)
11

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

$$$$
SD208.cdx
csChFnd80/05221717082D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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TGF-beta/Smad

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627536-09-8

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SD208.cdx

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>  <Item Name> (460)
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N/A

>  <Target> (460)
BTK

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>  <CAS Number> (460)
244240-24-2

>  <ALogP> (460)
2.645

>  <HBA_Count> (460)
1

>  <HBD_Count> (460)
2

>  <Num_RotatableBonds> (460)
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>  <Name> (460)
LFM-A13.cdx

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (461)
1984

>  <Formula> (461)
C18H17F3N2O3R

>  <MolWeight> (461)
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>  <Item Name> (461)
XEN445

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N/A

>  <Target> (461)
Lipase

>  <Form> (461)
Free Base

>  <URL> (461)
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>  <CAS Number> (461)
1515856-92-4

>  <ALogP> (461)
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>  <HBA_Count> (461)
3

>  <HBD_Count> (461)
0

>  <Num_RotatableBonds> (461)
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>  <Name> (461)
XEN445.cdx

$$$$
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csChFnd80/05221717082D

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>  <Mol_ID> (462)
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C17H13N5O2

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>  <Item Name> (462)
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S7585

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N/A

>  <Target> (462)
OX Receptor

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>  <URL> (462)
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>  <CAS Number> (462)
792173-99-0

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5

>  <HBD_Count> (462)
2

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2

>  <Name> (462)
SB 334867.cdx

$$$$
LDC1267.cdx
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>  <Item Name> (463)
LDC1267

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N/A

>  <Target> (463)
Axl

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Free Base

>  <URL> (463)
http://www.selleckchem.com/products/ldc1267.html

>  <CAS Number> (463)
1361030-48-9

>  <ALogP> (463)
6.213

>  <HBA_Count> (463)
7

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1

>  <Num_RotatableBonds> (463)
9

>  <Name> (463)
LDC1267.cdx

$$$$
LY2584702 tosylate.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (464)
1988

>  <Formula> (464)
C28H27F4N7O3S

>  <MolWeight> (464)
617.6176928

>  <Item Name> (464)
LY2584702 tosylate

>  <Catalog Number> (464)
S7704

>  <Synonyms> (464)
N/A

>  <Target> (464)
S6 Kinase

>  <Form> (464)
Tosylate

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

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

>  <ALogP> (464)
5.829

>  <HBA_Count> (464)
4

>  <HBD_Count> (464)
1

>  <Num_RotatableBonds> (464)
5

>  <Name> (464)
LY2584702 tosylate.cdx

$$$$
RN486.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (465)
1989

>  <Formula> (465)
C35H35FN6O3

>  <MolWeight> (465)
606.6892032

>  <Item Name> (465)
RN486

>  <Catalog Number> (465)
S7080

>  <Synonyms> (465)
N/A

>  <Target> (465)
BTK

>  <Form> (465)
Free Base

>  <URL> (465)
http://www.selleckchem.com/products/rn486.html

>  <CAS Number> (465)
no

>  <ALogP> (465)
3.061

>  <HBA_Count> (465)
3

>  <HBD_Count> (465)
2

>  <Num_RotatableBonds> (465)
7

>  <Name> (465)
RN486.cdx

$$$$
BLZ945.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (466)
1991

>  <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

>  <HBD_Count> (466)
3

>  <Num_RotatableBonds> (466)
5

>  <Name> (466)
BLZ945.cdx

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/05221717082D

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    9.6497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.9475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.9475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
>  <Mol_ID> (467)
1997

>  <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
csChFnd80/05221717082D

 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
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  1  0  0  0
 13 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (468)
2002

>  <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
csChFnd80/05221717082D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0593    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5463    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5000    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
    7.2717    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    7.0000    0.0000 N   0  0  0  0  0  0  0  0  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  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  3  0  0  0  0
 15 16  1  0  0  0  0
  1 17  2  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  1  1  0  0  0  0
 18  2  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
M  END
>  <Mol_ID> (469)
2008

>  <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
csChFnd80/05221717082D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.9938    3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1409    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.2612    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  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 15  2  0  0  0  0
  7 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 16  1  0  0  0  0
  2 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (470)
2010

>  <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
csChFnd80/05221717082D

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MTH1

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Free Base

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http://www.selleckchem.com/products/s-crizotinib.html

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1374356-45-2

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S-crizotinib.cdx

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I¦ÊB/IKK

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Trihydrochloride

>  <URL> (472)
http://www.selleckchem.com/products/ly2409881.html

>  <CAS Number> (472)
946518-60-1

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LY2409881.cdx

$$$$
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13

>  <Name> (473)
CB-839.cdx

$$$$
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M  END
>  <Mol_ID> (474)
2035

>  <Formula> (474)
C36H46N8O3

>  <MolWeight> (474)
638.80224

>  <Item Name> (474)
ERK5-IN-1

>  <Catalog Number> (474)
S7334

>  <Synonyms> (474)
N/A

>  <Target> (474)
ERK

>  <Form> (474)
Free Base

>  <URL> (474)
http://www.selleckchem.com/products/erk5-in-1.html

>  <CAS Number> (474)
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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (475)
2037

>  <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

>  <HBD_Count> (475)
0

>  <Num_RotatableBonds> (475)
3

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

$$$$
cyclo(RGDfK).cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (476)
2039

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (477)
2048

>  <Formula> (477)
C26H28N8O

>  <MolWeight> (477)
468.55352

>  <Item Name> (477)
HTH-01-015

>  <Catalog Number> (477)
S7318

>  <Synonyms> (477)
N/A

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (478)
2050

>  <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
csChFnd80/05221717082D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (479)
2053

>  <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
csChFnd80/05221717082D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (480)
2057

>  <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
csChFnd80/05221717082D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 19  7  1  0  0  0  0
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M  END
>  <Mol_ID> (481)
2058

>  <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
csChFnd80/05221717082D

 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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csChFnd80/05221717082D

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PI3K/Akt/mTORPI3K
PI3K

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Free Base

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>  <Name> (484)
AZD8186.cdx

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IDO

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1609960-30-6

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TH287.cdx

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BQ-123.cdx
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Endothelin Receptor

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BQ-123.cdx

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GSK503.cdx
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Histone Methyltransferase

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Free Base

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GSK503.cdx

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Histone Methyltransferase

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CPI-360.cdx

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BTK

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ONO-4059.cdx

$$$$
PF-03084014.cdx
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Gamma-secretase

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PF-03084014.cdx

$$$$
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Sirtuin

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HIF

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csChFnd80/05221717082D

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csChFnd80/05221717082D

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Others

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free base

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http://selleckchem.com/products/th-302.html

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TH-302.cdx

$$$$
untitled.cdx
csChFnd80/05221717082D

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Deforolimus (MK-8669)

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mTOR

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$$$$
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csChFnd80/05221717082D

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M  END
>  <Mol_ID> (507)
2164

>  <Formula> (507)
C30H25F10NO3

>  <MolWeight> (507)
637.508432

>  <Item Name> (507)
Anacetrapib (MK-0859)

>  <Catalog Number> (507)
S2748

>  <Synonyms> (507)
N/A

>  <Target> (507)
CETP

>  <Form> (507)
Free Base

>  <URL> (507)
http://www.selleckchem.com/products/anacetrapib-mk-0859.html

>  <CAS Number> (507)
875446-37-0

>  <ALogP> (507)
9.343

>  <HBA_Count> (507)
3

>  <HBD_Count> (507)
0

>  <Num_RotatableBonds> (507)
9

>  <Name> (507)
Anacetrapib.cdx

$$$$
PF-5274857.cdx
csChFnd80/05221717082D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (508)
2166

>  <Formula> (508)
C20H25ClN4O3S

>  <MolWeight> (508)
436.9555

>  <Item Name> (508)
PF-5274857

>  <Catalog Number> (508)
S2777

>  <Synonyms> (508)
N/A

>  <Target> (508)
Smoothened

>  <Form> (508)
Free Base

>  <URL> (508)
http://www.selleckchem.com/products/pf-5274857.html

>  <CAS Number> (508)
1373615-35-0

>  <ALogP> (508)
2.744

>  <HBA_Count> (508)
5

>  <HBD_Count> (508)
0

>  <Num_RotatableBonds> (508)
5

>  <Name> (508)
PF-5274857.cdx

$$$$
Sitaxentan sodium.cdx
csChFnd80/05221717082D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  9 27  1  0  0  0  0
M  END
>  <Mol_ID> (509)
2173

>  <Formula> (509)
C18H14ClN2NaO6S2

>  <MolWeight> (509)
476.88633

>  <Item Name> (509)
Sitaxentan sodium (TBC-11251)

>  <Catalog Number> (509)
S3034

>  <Synonyms> (509)
N/A

>  <Target> (509)
ETA Receptor

>  <Form> (509)
Sodium salt

>  <URL> (509)
http://www.selleckchem.com/products/sitaxentan-sodium-tbc-11251.html

>  <CAS Number> (509)
210421-74-2

>  <ALogP> (509)
3.593

>  <HBA_Count> (509)
7

>  <HBD_Count> (509)
0

>  <Num_RotatableBonds> (509)
6

>  <Name> (509)
Sitaxentan sodium.cdx

$$$$
SAR131675.cdx
csChFnd80/05221717082D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2773    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (510)
2174

>  <Formula> (510)
C18H22N4O4

>  <MolWeight> (510)
358.39168

>  <Item Name> (510)
SAR131675

>  <Catalog Number> (510)
S2842

>  <Synonyms> (510)
N/A

>  <Target> (510)
VEGFR

>  <Form> (510)
Free Base

>  <URL> (510)
http://www.selleckchem.com/products/sar131675.html

>  <CAS Number> (510)
N/A

>  <ALogP> (510)
0.769

>  <HBA_Count> (510)
4

>  <HBD_Count> (510)
2

>  <Num_RotatableBonds> (510)
6

>  <Name> (510)
SAR131675.cdx

$$$$
L-NAME HCl.cdx
csChFnd80/05221717082D

 17 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (511)
2179

>  <Formula> (511)
C7H16ClN5O4

>  <MolWeight> (511)
269.68604

>  <Item Name> (511)
L-NAME HCl

>  <Catalog Number> (511)
S2877

>  <Synonyms> (511)
N/A

>  <Target> (511)
NOS

>  <Form> (511)
Hydrochloride

>  <URL> (511)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (511)
51298-62-5

>  <ALogP> (511)
1.463

>  <HBA_Count> (511)
2

>  <HBD_Count> (511)
3

>  <Num_RotatableBonds> (511)
9

>  <Name> (511)
L-NAME HCl.cdx

$$$$
Hygromycin B.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (512)
2180

>  <Formula> (512)
C20H37N3O13

>  <MolWeight> (512)
527.52008

>  <Item Name> (512)
Hygromycin B

>  <Catalog Number> (512)
S2908

>  <Synonyms> (512)
N/A

>  <Target> (512)
Antifection

>  <Form> (512)
Free Base

>  <URL> (512)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (512)
31282-04-9

>  <ALogP> (512)
-5.97

>  <HBA_Count> (512)
5

>  <HBD_Count> (512)
11

>  <Num_RotatableBonds> (512)
6

>  <Name> (512)
Hygromycin B.cdx

$$$$
untitled.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (513)
2195

>  <Formula> (513)
C15H13N3S

>  <MolWeight> (513)
267.34882

>  <Item Name> (513)
STF-62247

>  <Catalog Number> (513)
S1041

>  <Synonyms> (513)
N/A

>  <Target> (513)
Others

>  <Form> (513)
Free Base

>  <URL> (513)
http://www.selleckchem.com/products/STF-62247.html

>  <CAS Number> (513)
315702-99-9

>  <ALogP> (513)
3.659

>  <HBA_Count> (513)
2

>  <HBD_Count> (513)
1

>  <Num_RotatableBonds> (513)
3

>  <Name> (513)
untitled.cdx

$$$$
Mizoribine.cdx
csChFnd80/05221717082D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (514)
2207

>  <Formula> (514)
C9H13N3O6

>  <MolWeight> (514)
259.21602

>  <Item Name> (514)
Mizoribine (Bredinin)

>  <Catalog Number> (514)
S1384

>  <Synonyms> (514)
HE 69

>  <Target> (514)
DNA/RNA Synthesis

>  <Form> (514)
Free Base

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

>  <CAS Number> (514)
50924-49-7

>  <ALogP> (514)
-2.409

>  <HBA_Count> (514)
3

>  <HBD_Count> (514)
5

>  <Num_RotatableBonds> (514)
3

>  <Name> (514)
Mizoribine.cdx

$$$$
PF 3716556.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (515)
2217

>  <Formula> (515)
C22H26N4O3

>  <MolWeight> (515)
394.46684

>  <Item Name> (515)
PF 3716556

>  <Catalog Number> (515)
S2222

>  <Synonyms> (515)
N/A

>  <Target> (515)
ATPase, Proton Pump

>  <Form> (515)
Free Base

>  <URL> (515)
http://www.selleckchem.com/products/PF-3716556.html

>  <CAS Number> (515)
928774-43-0

>  <ALogP> (515)
1.499

>  <HBA_Count> (515)
3

>  <HBD_Count> (515)
2

>  <Num_RotatableBonds> (515)
5

>  <Name> (515)
PF 3716556.cdx

$$$$
BMS806.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (516)
2243

>  <Formula> (516)
C22H22N4O4

>  <MolWeight> (516)
406.43448

>  <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
csChFnd80/05221717082D

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    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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)
2260

>  <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
csChFnd80/05221717082D

 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)
2264

>  <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
csChFnd80/05221717082D

 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
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M  END
>  <Mol_ID> (519)
2282

>  <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
csChFnd80/05221717082D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.3719    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (520)
2286

>  <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

>  <HBD_Count> (520)
2

>  <Num_RotatableBonds> (520)
7

>  <Name> (520)
Vilazodone Hydrochloride.cdx

$$$$
AZ191.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (521)
2287

>  <Formula> (521)
C24H27N7O

>  <MolWeight> (521)
429.51748

>  <Item Name> (521)
AZ191

>  <Catalog Number> (521)
S7338

>  <Synonyms> (521)
N/A

>  <Target> (521)
DYRK

>  <Form> (521)
Free Base

>  <URL> (521)
http://www.selleckchem.com/products/az191.html

>  <ALogP> (521)
3.521

>  <HBA_Count> (521)
4

>  <HBD_Count> (521)
1

>  <Num_RotatableBonds> (521)
5

>  <Name> (521)
AZ191.cdx

$$$$
ASP3026   structure.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (522)
2288

>  <Formula> (522)
C29H40N8O3S

>  <MolWeight> (522)
580.7447

>  <Item Name> (522)
ASP3026

>  <Catalog Number> (522)
S8054

>  <Synonyms> (522)
N/A

>  <Target> (522)
ALK

>  <Form> (522)
Free Base

>  <URL> (522)
http://www.selleckchem.com/products/asp3026.html

>  <CAS Number> (522)
1097917-15-1

>  <ALogP> (522)
4.554

>  <HBA_Count> (522)
6

>  <HBD_Count> (522)
2

>  <Num_RotatableBonds> (522)
9

>  <Name> (522)
ASP3026   structure.cdx

$$$$
LDN193189 HCl.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (523)
2289

>  <Formula> (523)
C25H23ClN6

>  <MolWeight> (523)
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

>  <HBA_Count> (523)
3

>  <HBD_Count> (523)
1

>  <Num_RotatableBonds> (523)
3

>  <Name> (523)
LDN193189 HCl.cdx

$$$$
BMS863233.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (524)
2293

>  <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

>  <HBD_Count> (524)
2

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1

>  <Name> (524)
BMS863233.cdx

$$$$
Rilmenidine phosphate.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (525)
2295

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (526)
2301

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (527)
2306

>  <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

>  <Num_RotatableBonds> (527)
8

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

$$$$
TH588.cdx
csChFnd80/05221717082D

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CDK

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Isethionate

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827022-33-3, 571190-30-2(free base)

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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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N/A

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S1P Receptor

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Free Base

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

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

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Ozanimod.cdx

$$$$
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Histone Methyltransferase

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Free Base

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1687736-54-4

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SGC707.cdx

$$$$
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CFTR

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328541-79-3

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GlyH-101.cdx

$$$$
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ROCK

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Histone Demethylase

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Adenosine Receptor

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Vacquinol-1 dihydrochloride.cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (548)
2363

>  <Formula> (548)
C21H23Cl3N2O

>  <MolWeight> (548)
425.77912

>  <Item Name> (548)
Vacquinol-1

>  <Catalog Number> (548)
S7544

>  <Synonyms> (548)
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£©

>  <ALogP> (548)
5.364

>  <HBA_Count> (548)
1

>  <HBD_Count> (548)
2

>  <Num_RotatableBonds> (548)
3

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

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (549)
2364

>  <Formula> (549)
C54H74F2N6O10

>  <MolWeight> (549)
1005.1963664

>  <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

>  <ALogP> (549)
0.735

>  <HBA_Count> (549)
6

>  <HBD_Count> (549)
4

>  <Num_RotatableBonds> (549)
19

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

$$$$
AZD3965.cdx
csChFnd80/05221717082D

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Histone Methyltransferase

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M  END
>  <Mol_ID> (559)
2384

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (560)
2385

>  <Formula> (560)
C26H23N7O2

>  <MolWeight> (560)
465.50652

>  <Item Name> (560)
ACP-196

>  <Catalog Number> (560)
S8116

>  <Synonyms> (560)
Acalabrutinib

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (561)
2387

>  <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
csChFnd80/05221717082D

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HLCL-61 hydrochloride

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HLCL61

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Histone Methyltransferase

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Hydrochloride

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HLCL-61.cdx

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GSK602

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Epigenetic Reader Domain

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I-BRD9 (GSK602).cdx

$$$$
PIK-III.cdx
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2394

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Autophagy

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csChFnd80/05221717082D

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Others

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ML264.cdx

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Syk

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hydrochloride salt

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$$$$
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M  END
>  <Mol_ID> (567)
2402

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C22H26N6O2

>  <MolWeight> (567)
406.48084

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BMS-582949

>  <Catalog Number> (567)
S8124

>  <Synonyms> (567)
PS540446

>  <Target> (567)
p38 MAPK

>  <Form> (567)
Free Base

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

>  <CAS Number> (567)
623152-17-0

>  <ALogP> (567)
3.269

>  <HBA_Count> (567)
4

>  <HBD_Count> (567)
3

>  <Num_RotatableBonds> (567)
7

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

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/05221717082D

 31 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (568)
2403

>  <Formula> (568)
C23H25ClN2O4S

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460.9736

>  <Item Name> (568)
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

>  <HBD_Count> (568)
2

>  <Num_RotatableBonds> (568)
8

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

$$$$
SGI-7079.cdx
csChFnd80/05221717082D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
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2404

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C26H26FN7

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SGI-7079

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S7847

>  <Synonyms> (569)
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
csChFnd80/05221717082D

 33 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (570)
2411

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C19H17F6N7O

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AG-221 (Enasidenib)

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>  <Target> (570)
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Free Base

>  <URL> (570)
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$$$$
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TRPV

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Estrogen/progestogen Receptor

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68392-35-8

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$$$$
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Raf

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Free Base

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M  END
>  <Mol_ID> (579)
2481

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (580)
2504

>  <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
csChFnd80/05221717082D

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M  END
>  <Mol_ID> (581)
2507

>  <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
csChFnd80/05221717082D

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>  <Mol_ID> (582)
2511

>  <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
csChFnd80/05221717082D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.7043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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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  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (583)
2512

>  <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
csChFnd80/05221717082D

 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
    4.9282    7.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    7.6353    0.0000 C   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  2  1  0  0  0  0
  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
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 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 14 21  1  0  0  0  0
  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)
2515

>  <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
csChFnd80/05221717082D

 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
    2.6393    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
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
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  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (585)
2516

>  <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
csChFnd80/05221717082D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
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  7 10  1  0  0  0  0
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  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 12 15  2  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)
2518

>  <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
csChFnd80/05221717082D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  0  0  0  0
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  5  4  1  0  0  0  0
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 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
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 18 15  1  0  0  0  0
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 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (587)
2529

>  <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
csChFnd80/05221717082D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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)
2552

>  <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
csChFnd80/05221717082D

 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)
2554

>  <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
csChFnd80/05221717082D

 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
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    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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)
2558

>  <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
csChFnd80/05221717082D

 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
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    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  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)
2562

>  <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
csChFnd80/05221717082D

 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
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    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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 18  3  1  0  0  0  0
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 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (592)
2567

>  <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
csChFnd80/05221717082D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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 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)
2581

>  <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
csChFnd80/05221717082D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
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 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (594)
2588

>  <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
csChFnd80/05221717082D

 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
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 10  5  1  0  0  0  0
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 14 15  2  0  0  0  0
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 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)
2595

>  <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
csChFnd80/05221717082D

 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
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    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (596)
2596

>  <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
csChFnd80/05221717082D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (597)
2603

>  <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
csChFnd80/05221717082D

 39 39  0  0  0  0  0  0  0  0999 V2000
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   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
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   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
   14.7524    1.5167    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)
2606

>  <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
csChFnd80/05221717082D

 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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    2.4169    3.5025    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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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (599)
2642

>  <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
csChFnd80/05221717082D

 36 39  0  0  0  0  0  0  0  0999 V2000
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  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (600)
2643

>  <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
csChFnd80/05221717082D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (601)
2653

>  <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
csChFnd80/05221717082D

 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)
3200

>  <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
csChFnd80/05221717082D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (603)
3201

>  <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
csChFnd80/05221717082D

 32 33  0  0  0  0  0  0  0  0999 V2000
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 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (604)
3203

>  <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

$$$$
