ABT-888(Veliparib).cdx
csChFnd80/09152311102D

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>  <Mol_ID> (1)
1

>  <Formula> (1)
C13H16N4O

>  <MolWeight> (1)
244.29234

>  <Cat> (1)
S1004

>  <Name> (1)
ABT-888 (Veliparib)

>  <Synonyms> (1)
N/A 

>  <Form> (1)
Free Base

>  <CAS> (1)
912444-00-9

>  <URL> (1)
http://www.selleckchem.com/products/ABT-888.html

>  <Target> (1)
Apoptosis related,Autophagy,PARP

$$$$
azd6244.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (2)
2

>  <Formula> (2)
C17H15BrClFN4O3

>  <MolWeight> (2)
457.6814032

>  <Cat> (2)
S1008

>  <Name> (2)
AZD6244 (Selumetinib)

>  <Synonyms> (2)
ARRY-142886 

>  <Form> (2)
Free Base

>  <CAS> (2)
606143-52-6

>  <URL> (2)
http://www.selleckchem.com/products/AZD6244.html

>  <Target> (2)
Apoptosis related,MEK

$$$$
untitled.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (3)
3

>  <Formula> (3)
C25H27FN4O3

>  <MolWeight> (3)
450.5052832

>  <Cat> (3)
S1017

>  <Name> (3)
Cediranib (AZD2171)

>  <Synonyms> (3)
Recentin 

>  <Form> (3)
Free Base

>  <CAS> (3)
288383-20-0

>  <URL> (3)
http://www.selleckchem.com/products/Cediranib.html

>  <Target> (3)
Autophagy,c-Kit,PDGFR,VEGFR

$$$$
CI1040.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (4)
4

>  <Formula> (4)
C17H14ClF2IN2O2

>  <MolWeight> (4)
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>  <Cat> (4)
S1020

>  <Name> (4)
CI-1040 (PD184352)

>  <Synonyms> (4)
N/A 

>  <Form> (4)
Free Base

>  <CAS> (4)
212631-79-3

>  <URL> (4)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

>  <Target> (4)
Apoptosis related,MEK

$$$$
untitled.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C16H14F3IN2O4

>  <MolWeight> (5)
482.1930396

>  <Cat> (5)
S1036

>  <Name> (5)
PD0325901

>  <Synonyms> (5)
N/A

>  <Form> (5)
Free Base

>  <CAS> (5)
391210-10-9

>  <URL> (5)
http://www.selleckchem.com/products/PD-0325901.html

>  <Target> (5)
MEK

$$$$
untitled.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C23H28N8OS

>  <MolWeight> (6)
464.58642

>  <Cat> (6)
S1048

>  <Name> (6)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (6)
N/A 

>  <Form> (6)
Free Base

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

>  <URL> (6)
http://www.selleckchem.com/products/VX-680(MK-0457).html

>  <Target> (6)
Aurora Kinase,Autophagy,Bcr-Abl,FLT3

$$$$
Y-27632 2HCL.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C14H23Cl2N3O

>  <MolWeight> (7)
320.25792

>  <Cat> (7)
S1049

>  <Name> (7)
Y-27632 2HCl

>  <Synonyms> (7)
N/A

>  <Form> (7)
Dihydrochloride

>  <CAS> (7)
129830-38-2

>  <URL> (7)
http://www.selleckchem.com/products/Y-27632.html

>  <Target> (7)
Autophagy,ROCK

$$$$
AZD2281.cdx
csChFnd80/09152311102D

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.8867    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C24H23FN4O3

>  <MolWeight> (8)
434.4628232

>  <Cat> (8)
S1060

>  <Name> (8)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (8)
KU-0059436 

>  <Form> (8)
Free Base

>  <CAS> (8)
763113-22-0

>  <URL> (8)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

>  <Target> (8)
Autophagy,Mitophagy,PARP

$$$$
untitled.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (9)
9

>  <Formula> (9)
C22H16N4O3

>  <MolWeight> (9)
384.38744

>  <Cat> (9)
S1067

>  <Name> (9)
SB 431542

>  <Synonyms> (9)
N/A

>  <Form> (9)
Free Base

>  <CAS> (9)
301836-41-9

>  <URL> (9)
http://www.selleckchem.com/products/SB-431542.html

>  <Target> (9)
TGF-beta/Smad

$$$$

csChFnd80/09152311102D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (10)
10

>  <Formula> (10)
C25H23Cl2N5O

>  <MolWeight> (10)
480.38902

>  <Cat> (10)
S1078

>  <Name> (10)
MK-2206 dihydrochloride

>  <Synonyms> (10)
N/A

>  <Form> (10)
Dihydrochloride

>  <CAS> (10)
1032350-13-2

>  <URL> (10)
http://www.selleckchem.com/products/MK-2206.html

>  <Target> (10)
Akt,Apoptosis related,Autophagy

$$$$
untitled.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (11)
11

>  <Formula> (11)
C21H17NO3S2

>  <MolWeight> (11)
395.49458

>  <Cat> (11)
S1092

>  <Name> (11)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (11)
N/A

>  <Form> (11)
Free Base

>  <CAS> (11)
587871-26-9

>  <URL> (11)
http://www.selleckchem.com/products/KU-55933.html

>  <Target> (11)
ATM/ATR,Autophagy,ULK

$$$$
untitled.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C44H47F2N9O5S

>  <MolWeight> (12)
851.9630864

>  <Cat> (12)
S1093

>  <Name> (12)
GSK1904529A

>  <Synonyms> (12)
N/A

>  <Form> (12)
Free Base

>  <CAS> (12)
1089283-49-7

>  <URL> (12)
http://www.selleckchem.com/products/GSK1904529A.html

>  <Target> (12)
IGF-1R

$$$$
untitled.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C19H16N8O

>  <MolWeight> (13)
372.38334

>  <Cat> (13)
S1094

>  <Name> (13)
PF-04217903

>  <Synonyms> (13)
N/A

>  <Form> (13)
Free Base

>  <CAS> (13)
956905-27-4

>  <URL> (13)
http://www.selleckchem.com/products/PF-04217903.html

>  <Target> (13)
c-Met

$$$$
U0126-EtOH.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C20H22N6OS2

>  <MolWeight> (14)
426.55828

>  <Cat> (14)
S1102

>  <Name> (14)
U0126-EtOH

>  <Synonyms> (14)
N/A

>  <Form> (14)
Ethanolate

>  <CAS> (14)
1173097-76-1

>  <URL> (14)
http://www.selleckchem.com/products/U0126.html

>  <Target> (14)
Antiviral,Autophagy,MEK,Mitophagy

$$$$
untitled.cdx
csChFnd80/09152311102D

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 18 13  1  0  0  0  0
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 29 30  1  1  0  0  0
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 30 37  1  0  0  0  0
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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C28H39N7O3

>  <MolWeight> (15)
521.65436

>  <Cat> (15)
S1109

>  <Name> (15)
BI 2536

>  <Synonyms> (15)
N/A

>  <Form> (15)
Free Base

>  <CAS> (15)
755038-02-9

>  <URL> (15)
http://www.selleckchem.com/products/BI-2536.html

>  <Target> (15)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

$$$$
untitled.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C19H13F2N7

>  <MolWeight> (16)
377.3502264

>  <Cat> (16)
S1114

>  <Name> (16)
JNJ-38877605

>  <Synonyms> (16)
N/A

>  <Form> (16)
Free Base

>  <CAS> (16)
943540-75-8

>  <URL> (16)
http://www.selleckchem.com/products/JNJ-38877605.html

>  <Target> (16)
c-Met

$$$$
SRT1720.cdx
csChFnd80/09152311102D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.6128    4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6936    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1814    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  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
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 25  2  0  0  0  0
 22 27  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 34  1  0  0  0  0
 29 34  1  0  0  0  0
 28 29  1  0  0  0  0
 23 28  1  0  0  0  0
 15 26  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C25H24ClN7OS

>  <MolWeight> (17)
506.02236

>  <Cat> (17)
S1129

>  <Name> (17)
SRT1720 HCl

>  <Synonyms> (17)
N/A

>  <Form> (17)
Hydrochloride

>  <CAS> (17)
1001645-58-4

>  <URL> (17)
http://www.selleckchem.com/products/SRT1720.html

>  <Target> (17)
Autophagy,Sirtuin

$$$$
mln8237.cdx
csChFnd80/09152311102D

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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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    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    2.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C27H20ClFN4O4

>  <MolWeight> (18)
518.9235032

>  <Cat> (18)
S1133

>  <Name> (18)
MLN8237 (Alisertib)

>  <Synonyms> (18)
Alisertib

>  <Form> (18)
Free Base

>  <CAS> (18)
1028486-01-2

>  <URL> (18)
http://www.selleckchem.com/products/MLN8237.html

>  <Target> (18)
Apoptosis related,Aurora Kinase,Autophagy

$$$$
untitled.cdx
csChFnd80/09152311102D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    6.0664   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
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 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C31H43N3O8

>  <MolWeight> (19)
585.68842

>  <Cat> (19)
S1141

>  <Name> (19)
17-AAG (Tanespimycin)

>  <Synonyms> (19)
N/A 

>  <Form> (19)
Free Base

>  <CAS> (19)
75747-14-7

>  <URL> (19)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <Target> (19)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

$$$$
untitled.cdx
csChFnd80/09152311102D

 37 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (20)
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AZD1152 

>  <Form> (20)
Free Base

>  <CAS> (20)
722544-51-6

>  <URL> (20)
http://www.selleckchem.com/products/AZD1152-HQPA.html

>  <Target> (20)
Aurora Kinase

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>  <Mol_ID> (21)
21

>  <Formula> (21)
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>  <MolWeight> (21)
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CP-724714

>  <Synonyms> (21)
N/A

>  <Form> (21)
Free Base

>  <CAS> (21)
537705-08-1

>  <URL> (21)
http://www.selleckchem.com/products/CP-724714.html

>  <Target> (21)
EGFR,HER2

$$$$
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>  <Mol_ID> (22)
22

>  <Formula> (22)
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>  <MolWeight> (22)
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S1169

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TGX-221

>  <Synonyms> (22)
N/A

>  <Form> (22)
Free Base

>  <CAS> (22)
663619-89-4

>  <URL> (22)
http://www.selleckchem.com/products/TGX-221.html

>  <Target> (22)
PI3K

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>  <Mol_ID> (23)
23

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>  <Synonyms> (23)
N/A

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Free Base

>  <CAS> (23)
1214265-56-1

>  <URL> (23)
http://www.selleckchem.com/products/WZ3146.html

>  <Target> (23)
EGFR

$$$$

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Free Base

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1213269-23-8

>  <URL> (24)
http://www.selleckchem.com/products/WZ4002.html

>  <Target> (24)
EGFR

$$$$
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>  <Synonyms> (25)
N/A

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Free Base

>  <CAS> (25)
1214265-57-2

>  <URL> (25)
http://www.selleckchem.com/products/WZ8040.html

>  <Target> (25)
EGFR

$$$$
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>  <Mol_ID> (26)
26

>  <Formula> (26)
C21H17NO3

>  <MolWeight> (26)
331.36458

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>  <Name> (26)
BIBR1532

>  <Synonyms> (26)
N/A

>  <Form> (26)
Free Base

>  <CAS> (26)
321674-73-1

>  <URL> (26)
http://www.selleckchem.com/products/BIBR1532.html

>  <Target> (26)
Apoptosis related,Telomerase

$$$$
Anastrozole.cdx
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>  <Mol_ID> (27)
27

>  <Formula> (27)
C17H19N5

>  <MolWeight> (27)
293.36626

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S1188

>  <Name> (27)
Anastrozole

>  <Synonyms> (27)
Arimidex 

>  <Form> (27)
Free Base

>  <CAS> (27)
120511-73-1

>  <URL> (27)
http://www.selleckchem.com/products/Anastrozole.html

>  <Target> (27)
Aromatase

$$$$
Aprepitant.cdx
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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C23H21F7N4O3

>  <MolWeight> (28)
534.4266624

>  <Cat> (28)
S1189

>  <Name> (28)
Aprepitant (MK-0869)

>  <Synonyms> (28)
MK-0869, MK-869, L-754030, Emend 

>  <Form> (28)
Free Base

>  <CAS> (28)
170729-80-3

>  <URL> (28)
http://www.selleckchem.com/products/Aprepitant.html

>  <Target> (28)
CSF-1R,HIV,Interleukins,Neurokinin Receptor,TNF-alpha

$$$$
KU-0063794.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C25H31N5O4

>  <MolWeight> (29)
465.54474

>  <Cat> (29)
S1226

>  <Name> (29)
Ku-0063794

>  <Synonyms> (29)
N/A

>  <Form> (29)
Free Base

>  <CAS> (29)
938440-64-3

>  <URL> (29)
http://www.selleckchem.com/products/KU-0063794.html

>  <Target> (29)
mTOR

$$$$
PD173074.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C28H41N7O3

>  <MolWeight> (30)
523.67024

>  <Cat> (30)
S1264

>  <Name> (30)
PD173074

>  <Synonyms> (30)
N/A

>  <Form> (30)
Free Base

>  <CAS> (30)
219580-11-7

>  <URL> (30)
http://www.selleckchem.com/products/PD-173074.html

>  <Target> (30)
Apoptosis related,FGFR,VEGFR

$$$$
WYE-354.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C24H29N7O5

>  <MolWeight> (31)
495.53096

>  <Cat> (31)
S1266

>  <Name> (31)
WYE-354

>  <Synonyms> (31)
N/A

>  <Form> (31)
Free Base

>  <CAS> (31)
1062169-56-5

>  <URL> (31)
http://www.selleckchem.com/products/WYE-354.html

>  <Target> (31)
mTOR

$$$$
PLX-4032.cdx
csChFnd80/09152311102D

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   12.1955    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332    2.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    1.7823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    2.3634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    3.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    0.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4332    2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5332    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8925    6.5178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  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
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C23H18ClF2N3O3S

>  <MolWeight> (32)
489.9221264

>  <Cat> (32)
S1267

>  <Name> (32)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (32)
RO5185426

>  <Form> (32)
Free Base

>  <CAS> (32)
918504-65-1

>  <URL> (32)
http://www.selleckchem.com/products/PLX-4032.html

>  <Target> (32)
Autophagy,Raf

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/09152311102D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  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
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  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 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C30H24N4O8

>  <MolWeight> (33)
568.53356

>  <Cat> (33)
S3057

>  <Name> (33)
Azilsartan Medoxomil (TAK-491)

>  <Synonyms> (33)
N/A

>  <Form> (33)
Free Base

>  <CAS> (33)
863031-21-4

>  <URL> (33)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

>  <Target> (33)
Angiotensin Receptor

$$$$
Medetomidine hcl.cdx
csChFnd80/09152311102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C13H17ClN2

>  <MolWeight> (34)
236.74048

>  <Cat> (34)
S3060

>  <Name> (34)
Medetomidine HCl

>  <Synonyms> (34)
N/A

>  <Form> (34)
HCl

>  <CAS> (34)
86347-15-1

>  <URL> (34)
http://www.selleckchem.com/products/medetomidine-hcl.html

>  <Target> (34)
Adrenergic Receptor

$$$$
Prucalopride.cdx
csChFnd80/09152311102D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   11.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    6.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    8.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    6.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   12.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   10.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6341    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0446    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C18H26ClN3O3

>  <MolWeight> (35)
367.87034

>  <Cat> (35)
S2875

>  <Name> (35)
Prucalopride

>  <Synonyms> (35)
N/A

>  <Form> (35)
Free Base

>  <CAS> (35)
179474-81-8

>  <URL> (35)
http://www.selleckchem.com/products/prucalopride.html

>  <Target> (35)
5-HT Receptor

$$$$
TG100-115.cdx
csChFnd80/09152311102D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7854    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  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
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C18H14N6O2

>  <MolWeight> (36)
346.34276

>  <Cat> (36)
S1352

>  <Name> (36)
TG100-115

>  <Synonyms> (36)
N/A

>  <Form> (36)
Free Base

>  <CAS> (36)
677297-51-7

>  <URL> (36)
http://www.selleckchem.com/products/TG100-115.html

>  <Target> (36)
PI3K

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/09152311102D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.8798    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798    3.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    5.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    5.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    7.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    4.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    7.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6592    1.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0286    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7286    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    3.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253    4.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9378    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9378    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253    7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1161    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1460    7.7367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    7.7367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    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
  4  8  1  0  0  0  0
  1  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 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  3  0  0  0  0
  8 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  8  2  0  0  0  0
  7 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  7  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (37)
37

>  <Formula> (37)
C22H19Cl3N8

>  <MolWeight> (37)
501.79886

>  <Cat> (37)
S2924

>  <Name> (37)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (37)
N/A

>  <Form> (37)
Hydrochloride

>  <CAS> (37)
252917-06-9 (free base)

>  <URL> (37)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

>  <Target> (37)
Autophagy,GSK-3,Wnt/beta-catenin

$$$$
Pelitinib.cdx
csChFnd80/09152311102D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.4576    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C24H23ClFN5O2

>  <MolWeight> (38)
467.9231232

>  <Cat> (38)
S1392

>  <Name> (38)
Pelitinib (EKB-569)

>  <Synonyms> (38)
WAY-EKB 569

>  <Form> (38)
Free Base

>  <CAS> (38)
257933-82-7

>  <URL> (38)
http://www.selleckchem.com/products/Pelitinib.html

>  <Target> (38)
EGFR,MEK,Src

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/09152311102D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 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  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 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 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C31H31ClFN7O2

>  <MolWeight> (39)
588.0749432

>  <Cat> (39)
S1451

>  <Name> (39)
Aurora A Inhibitor I

>  <Synonyms> (39)
N/A

>  <Form> (39)
Free Base

>  <CAS> (39)
1158838-45-9

>  <URL> (39)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

>  <Target> (39)
Apoptosis related,Aurora Kinase

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/09152311102D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (40)
40

>  <Formula> (40)
C30H33ClN4O2

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Ispinesib (SB-715992)

>  <Synonyms> (40)
N/A 

>  <Form> (40)
Free Base

>  <CAS> (40)
336113-53-2

>  <URL> (40)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <Target> (40)
Apoptosis related,Kinesin

$$$$
untitled.cdx
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>  <Mol_ID> (41)
41

>  <Formula> (41)
C19H16N6O4S

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424.43314

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S1456

>  <Name> (41)
Zibotentan (ZD4054)

>  <Synonyms> (41)
N/A

>  <Form> (41)
Free Base

>  <CAS> (41)
186497-07-4

>  <URL> (41)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

>  <Target> (41)
Endothelin Receptor

$$$$
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>  <Mol_ID> (42)
42

>  <Formula> (42)
C18H23FN2O5S

>  <MolWeight> (42)
398.4490232

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S1472

>  <Name> (42)
Safinamide Mesylate (FCE28073)

>  <Synonyms> (42)
FCE-28073(R-isomer), PNU-151774E, NW-1015 

>  <Form> (42)
Mesylate

>  <CAS> (42)
202825-46-5

>  <URL> (42)
http://www.selleckchem.com/products/Safinamide-mesilate.html

>  <Target> (42)
MAO

$$$$
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>  <Mol_ID> (43)
43

>  <Formula> (43)
C21H16F4N4O2

>  <MolWeight> (43)
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>  <Cat> (43)
S1474

>  <Name> (43)
GSK429286A

>  <Synonyms> (43)
N/A

>  <Form> (43)
Free Base

>  <CAS> (43)
864082-47-3

>  <URL> (43)
http://www.selleckchem.com/products/GSK429286A.html

>  <Target> (43)
ROCK

$$$$
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>  <Mol_ID> (44)
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MSC1936369B, SAR 245509

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Free Base

>  <CAS> (44)
1236699-92-5

>  <URL> (44)
http://www.selleckchem.com/products/AS703026.html

>  <Target> (44)
MEK

$$$$
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>  <Mol_ID> (45)
45

>  <Formula> (45)
C40H50N8O6

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>  <Name> (45)
Daclatasvir (BMS-790052)

>  <Synonyms> (45)
N/A

>  <Form> (45)
Free Base

>  <CAS> (45)
1009119-64-5

>  <URL> (45)
http://www.selleckchem.com/products/BMS-790052.html

>  <Target> (45)
HCV Protease

$$$$
CIALIS (tadalafil).cdx
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>  <Mol_ID> (46)
46

>  <Formula> (46)
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>  <Name> (46)
Tadalafil (Cialis)

>  <Synonyms> (46)
IC 351

>  <Form> (46)
Free Base

>  <CAS> (46)
171596-29-5

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

>  <Target> (46)
PDE

$$$$
MK-1775.cdx
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N/A 

>  <Form> (47)
Free Base

>  <CAS> (47)
955365-80-7

>  <URL> (47)
http://www.selleckchem.com/products/MK-1775.html

>  <Target> (47)
Wee1

$$$$
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csChFnd80/09152311102D

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Dapagliflozin

>  <Synonyms> (48)
BMS-512148

>  <Form> (48)
Free Base

>  <CAS> (48)
461432-26-8

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

>  <Target> (48)
SGLT

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csChFnd80/09152311102D

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Pimobendan (Vetmedin)

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Acardi, pimobendane

>  <Form> (49)
Free Base

>  <CAS> (49)
74150-27-9

>  <URL> (49)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

>  <Target> (49)
PDE

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>  <Mol_ID> (50)
50

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C25H31N5O4

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AZD8055

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N/A 

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Free Base

>  <CAS> (50)
1009298-09-2

>  <URL> (50)
http://www.selleckchem.com/products/AZD8055.html

>  <Target> (50)
Apoptosis related,Autophagy,mTOR

$$$$
EX527.cdx
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>  <CAS> (51)
49843-98-3

>  <URL> (51)
http://www.selleckchem.com/products/EX-527.html

>  <Target> (51)
Sirtuin

$$$$
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M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C30H33N3O5S

>  <MolWeight> (52)
547.66512

>  <Cat> (52)
S1570

>  <Name> (52)
KU-60019

>  <Synonyms> (52)
N/A

>  <Form> (52)
Free Base

>  <CAS> (52)
925701-49-1

>  <URL> (52)
http://www.selleckchem.com/products/KU-60019.html

>  <Target> (52)
ATM/ATR

$$$$
BS-181.cdx
csChFnd80/09152311102D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C22H33ClN6

>  <MolWeight> (53)
416.99062

>  <Cat> (53)
S1572

>  <Name> (53)
BS-181 HCl

>  <Synonyms> (53)
N/A

>  <Form> (53)
Hydrochloride

>  <CAS> (53)
1397219-81-6

>  <URL> (53)
http://www.selleckchem.com/products/BS-181.html

>  <Target> (53)
CDK

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/09152311102D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C26H21N3O2S

>  <MolWeight> (54)
439.52884

>  <Cat> (54)
S1577

>  <Name> (54)
Tie2 kinase inhibitor

>  <Synonyms> (54)
N/A

>  <Form> (54)
Free Base

>  <CAS> (54)
948557-43-5

>  <URL> (54)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <Target> (54)
Tie-2

$$$$
Apixaban.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C25H25N5O4

>  <MolWeight> (55)
459.4971

>  <Cat> (55)
S1593

>  <Name> (55)
Apixaban

>  <Synonyms> (55)
N/A

>  <Form> (55)
Free Base

>  <CAS> (55)
503612-47-3

>  <URL> (55)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <Target> (55)
Factor Xa

$$$$
ALLI (orlistat).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C29H53NO5

>  <MolWeight> (56)
495.73482

>  <Cat> (56)
S1629

>  <Name> (56)
Orlistat (Alli, Xenical)

>  <Synonyms> (56)
Tetrahydrolipstatin

>  <Form> (56)
Free Base

>  <CAS> (56)
96829-58-2

>  <URL> (56)
http://www.selleckchem.com/products/Orlistat(Alli).html

>  <Target> (56)
Apoptosis related,Fatty Acid Synthase,Lipase

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (57)
57

>  <Formula> (57)
C16H21N3O2

>  <MolWeight> (57)
287.35684

>  <Cat> (57)
S1649

>  <Name> (57)
Zolmitriptan (Zomig)

>  <Synonyms> (57)
Zomig, Zomigon, AscoTopand, Zomigoro 

>  <Form> (57)
Free Base

>  <CAS> (57)
139264-17-8

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

>  <Target> (57)
5-HT Receptor

$$$$
CTEP.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (58)
58

>  <Formula> (58)
C19H13ClF3N3O

>  <MolWeight> (58)
391.7742296

>  <Cat> (58)
S2861

>  <Name> (58)
CTEP (RO4956371)

>  <Synonyms> (58)
N/A

>  <Form> (58)
Free Base

>  <CAS> (58)
871362-31-1

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

>  <Target> (58)
GluR

$$$$
Raltegravir.cdx
csChFnd80/09152311102D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C20H21FN6O5

>  <MolWeight> (59)
444.4163432

>  <Cat> (59)
S2005

>  <Name> (59)
Raltegravir (MK-0518)

>  <Synonyms> (59)
Isentress 

>  <Form> (59)
Free Base

>  <CAS> (59)
518048-05-0

>  <URL> (59)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <Target> (59)
Integrase

$$$$
AMG 458.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (60)
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>  <Formula> (60)
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>  <MolWeight> (60)
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>  <Cat> (60)
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>  <Name> (60)
AMG458

>  <Synonyms> (60)
N/A

>  <Form> (60)
Free Base

>  <CAS> (60)
913376-83-7 

>  <URL> (60)
http://www.selleckchem.com/products/amg458.html

>  <Target> (60)
c-Met

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>  <Mol_ID> (61)
61

>  <Formula> (61)
C29H27N7O4S

>  <MolWeight> (61)
569.63418

>  <Cat> (61)
S2752

>  <Name> (61)
HER2 Inhibitor 1

>  <Synonyms> (61)
N/A

>  <Form> (61)
Free Base

>  <CAS> (61)
937265-83-3

>  <URL> (61)
http://www.selleckchem.com/products/arry-380.html

>  <Target> (61)
EGFR,HER2

$$$$
CHIR-98014.cdx
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>  <Mol_ID> (62)
62

>  <Formula> (62)
C20H17Cl2N9O2

>  <MolWeight> (62)
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>  <Cat> (62)
S2745

>  <Name> (62)
CHIR-98014

>  <Synonyms> (62)
N/A

>  <Form> (62)
Free Base

>  <CAS> (62)
252935-94-7

>  <URL> (62)
http://www.selleckchem.com/products/chir-98014.html

>  <Target> (62)
GSK-3

$$$$
ARQ-197.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (63)
63

>  <Formula> (63)
C23H19N3O2

>  <MolWeight> (63)
369.41586

>  <Cat> (63)
S2753

>  <Name> (63)
ARQ 197 (Tivantinib)

>  <Synonyms> (63)
N/A 

>  <Form> (63)
Free Base

>  <CAS> (63)
905854-02-6

>  <URL> (63)
http://www.selleckchem.com/products/arq-197.html

>  <Target> (63)
Apoptosis related,c-Met

$$$$
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Free Base

>  <CAS> (64)
702675-74-9

>  <URL> (64)
http://www.selleckchem.com/products/bx-795.html

>  <Target> (64)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

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>  <Mol_ID> (65)
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>  <Synonyms> (65)
N/A

>  <Form> (65)
Free Base

>  <CAS> (65)
702674-56-4

>  <URL> (65)
http://www.selleckchem.com/products/bx-912.html

>  <Target> (65)
PDK

$$$$
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N/A

>  <Form> (66)
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>  <CAS> (66)
1185763-69-2

>  <URL> (66)
http://www.selleckchem.com/products/nvp-bvu972.html

>  <Target> (66)
c-Met

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>  <Form> (67)
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>  <CAS> (67)
950762-95-5

>  <URL> (67)
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>  <Target> (67)
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842133-18-0

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SGLT

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M  END
>  <Mol_ID> (72)
72

>  <Formula> (72)
C25H30N6O3

>  <MolWeight> (72)
462.5441

>  <Cat> (72)
S2783

>  <Name> (72)
Vistusertib (AZD2014)

>  <Synonyms> (72)
N/A 

>  <Form> (72)
Free Base

>  <CAS> (72)
1009298-59-2

>  <URL> (72)
http://www.selleckchem.com/products/azd2014.html

>  <Target> (72)
Apoptosis related,Autophagy,mTOR

$$$$
A-803467.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C19H16ClNO4

>  <MolWeight> (73)
357.78764

>  <Cat> (73)
S2785

>  <Name> (73)
A-803467

>  <Synonyms> (73)
N/A 

>  <Form> (73)
Free Base

>  <CAS> (73)
944261-79-4

>  <URL> (73)
http://www.selleckchem.com/products/a-803467.html

>  <Target> (73)
Sodium Channel

$$$$
PMSF.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C7H7FO2S

>  <MolWeight> (74)
174.1926832

>  <Cat> (74)
S3025

>  <Name> (74)
PMSF (Phenylmethylsulfonyl Fluoride)

>  <Synonyms> (74)
N/A 

>  <Form> (74)
Free Base

>  <CAS> (74)
329-98-6

>  <URL> (74)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

>  <Target> (74)
Cysteine Protease,Serine Protease

$$$$
Sirtinol.cdx
csChFnd80/09152311102D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C26H22N2O2

>  <MolWeight> (75)
394.46508

>  <Cat> (75)
S2804

>  <Name> (75)
Sirtinol

>  <Synonyms> (75)
N/A 

>  <Form> (75)
Free Base

>  <CAS> (75)
410536-97-9

>  <URL> (75)
http://www.selleckchem.com/products/sirtinol.html

>  <Target> (75)
Sirtuin

$$$$
GDC-0068.cdx
csChFnd80/09152311102D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C24H32ClN5O2

>  <MolWeight> (76)
457.99618

>  <Cat> (76)
S2808

>  <Name> (76)
Ipatasertib (GDC-0068)

>  <Synonyms> (76)
N/A 

>  <Form> (76)
Free Base

>  <CAS> (76)
1001264-89-6

>  <URL> (76)
http://www.selleckchem.com/products/gdc-0068.html

>  <Target> (76)
Akt

$$$$
AG-879.cdx
csChFnd80/09152311102D

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Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

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274901-16-5

>  <URL> (79)
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>  <Target> (79)
DPP

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>  <URL> (80)
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>  <Target> (80)
PARP

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>  <Mol_ID> (81)
81

>  <Formula> (81)
C31H34Cl2N2O3

>  <MolWeight> (81)
553.51926

>  <Cat> (81)
S2182

>  <Name> (81)
SB743921 HCl

>  <Synonyms> (81)
N/A

>  <Form> (81)
Hydrochloride

>  <CAS> (81)
940929-33-9

>  <URL> (81)
http://www.selleckchem.com/products/SB-743921.html

>  <Target> (81)
Kinesin

$$$$
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>  <Mol_ID> (82)
82

>  <Formula> (82)
C23H25ClFN5O3

>  <MolWeight> (82)
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>  <Cat> (82)
S2192

>  <Name> (82)
AZD8931

>  <Synonyms> (82)
N/A

>  <Form> (82)
Free Base

>  <CAS> (82)
848942-61-0

>  <URL> (82)
http://www.selleckchem.com/products/AZD8931.html

>  <Target> (82)
EGFR,HER2

$$$$
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>  <Mol_ID> (83)
83

>  <Formula> (83)
C27H28F3N5O2S

>  <MolWeight> (83)
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>  <Cat> (83)
S2193

>  <Name> (83)
GSK461364

>  <Synonyms> (83)
N/A

>  <Form> (83)
Free Base

>  <CAS> (83)
929095-18-1

>  <URL> (83)
http://www.selleckchem.com/products/GSK461364.html

>  <Target> (83)
PLK

$$$$
Mubritinib.cdx
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>  <Mol_ID> (84)
84

>  <Formula> (84)
C25H23F3N4O2

>  <MolWeight> (84)
468.4709296

>  <Cat> (84)
S2216

>  <Name> (84)
Mubritinib (TAK 165)

>  <Synonyms> (84)
TAK 165, TAK165

>  <Form> (84)
Free Base

>  <CAS> (84)
366017-09-6

>  <URL> (84)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <Target> (84)
HER2

$$$$
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M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C19H20O3

>  <MolWeight> (85)
296.3603

>  <Cat> (85)
S2285

>  <Name> (85)
Cryptotanshinone

>  <Synonyms> (85)
N/A

>  <Form> (85)
Free Base

>  <CAS> (85)
35825-57-1

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

>  <Target> (85)
Apoptosis related,Autophagy,STAT

$$$$
Icariin.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C33H40O15

>  <MolWeight> (86)
676.6617

>  <Cat> (86)
S2312

>  <Name> (86)
Icariin

>  <Synonyms> (86)
N/A

>  <Form> (86)
Free Base

>  <CAS> (86)
489-32-7

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

>  <Target> (86)
PDE

$$$$
PCI-32765.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (87)
87

>  <Formula> (87)
C25H24N6O2

>  <MolWeight> (87)
440.49706

>  <Cat> (87)
S2680

>  <Name> (87)
PCI-32765 (Ibrutinib)

>  <Synonyms> (87)
N/A

>  <Form> (87)
Free Base

>  <CAS> (87)
936563-96-1

>  <URL> (87)
http://www.selleckchem.com/products/pci-32765.html

>  <Target> (87)
BTK,Target Protein Ligand

$$$$
WAY362450.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (88)
88

>  <Formula> (88)
C25H24F2N2O3

>  <MolWeight> (88)
438.4664664

>  <Cat> (88)
S2694

>  <Name> (88)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (88)
N/A

>  <Form> (88)
Free Base

>  <CAS> (88)
629664-81-9

>  <URL> (88)
http://www.selleckchem.com/products/way-362450.html

>  <Target> (88)
FXR

$$$$
AMG900.cdx
csChFnd80/09152311102D

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    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 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 21  2  0  0  0  0
 22 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 23  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C28H21N7OS

>  <MolWeight> (89)
503.57764

>  <Cat> (89)
S2719

>  <Name> (89)
AMG 900

>  <Synonyms> (89)
N/A

>  <Form> (89)
Free Base

>  <CAS> (89)
945595-80-2

>  <URL> (89)
http://www.selleckchem.com/products/amg-900.html

>  <Target> (89)
Aurora Kinase

$$$$
untitled.cdx
csChFnd80/09152311102D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7976    4.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2132    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0436    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335    4.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    6.7035    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 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 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C19H18ClN3O5S

>  <MolWeight> (90)
435.88132

>  <Cat> (90)
S3002

>  <Name> (90)
Rivaroxaban (Xarelto)

>  <Synonyms> (90)
N/A 

>  <Form> (90)
Free Base

>  <CAS> (90)
366789-02-8

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

>  <Target> (90)
Factor Xa

$$$$
PIK-294.cdx
csChFnd80/09152311102D

 37 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   10.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   12.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   12.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   10.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    3.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5971    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951    6.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0915    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 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
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 21 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
 32 36  1  0  0  0  0
 27 37  1  0  0  0  0
M  END
>  <Mol_ID> (91)
91

>  <Formula> (91)
C28H23N7O2

>  <MolWeight> (91)
489.52792

>  <Cat> (91)
S2227

>  <Name> (91)
PIK-294

>  <Synonyms> (91)
N/A 

>  <Form> (91)
Free Base

>  <CAS> (91)
900185-02-6

>  <URL> (91)
http://www.selleckchem.com/products/PIK-294.html

>  <Target> (91)
PI3K

$$$$
OSI-027.cdx
csChFnd80/09152311102D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    1.2124    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3646   11.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8862   12.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   13.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.0368    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  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  7  1  1  0  0  0
 11 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 11  2  0  0  0  0
 14 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
 20 15  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 12  1  0  0  0  0
 17 26  1  0  0  0  0
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>  <Mol_ID> (97)
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>  <Formula> (97)
C18H17N3O2

>  <MolWeight> (97)
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>  <Cat> (97)
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>  <Name> (97)
TAK-700 (Orteronel)

>  <Synonyms> (97)
TAK700

>  <Form> (97)
Free Base

>  <CAS> (97)
566939-85-3

>  <URL> (97)
http://www.selleckchem.com/products/TAK-700.html

>  <Target> (97)
Androgen Receptor,P450 (e.g. CYP17)

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>  <Mol_ID> (98)
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>  <Formula> (98)
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>  <MolWeight> (98)
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>  <Cat> (98)
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WAY-600

>  <Synonyms> (98)
N/A 

>  <Form> (98)
Free Base

>  <CAS> (98)
1062159-35-6 

>  <URL> (98)
http://www.selleckchem.com/products/way-600.html

>  <Target> (98)
mTOR

$$$$
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>  <Mol_ID> (99)
99

>  <Formula> (99)
C27H33N7O4

>  <MolWeight> (99)
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>  <Cat> (99)
S2661

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>  <Synonyms> (99)
N/A

>  <Form> (99)
Free Base

>  <CAS> (99)
1144068-46-1

>  <URL> (99)
http://www.selleckchem.com/products/wye-125132.html

>  <Target> (99)
mTOR

$$$$
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>  <Mol_ID> (100)
100

>  <Formula> (100)
C25H27F4N3O3S

>  <MolWeight> (100)
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>  <Cat> (100)
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>  <Name> (100)
Odanacatib (MK 0822)

>  <Synonyms> (100)
MK0822

>  <Form> (100)
Free Base

>  <CAS> (100)
603139-19-1

>  <URL> (100)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

>  <Target> (100)
Cysteine Protease

$$$$
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csChFnd80/09152311102D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C18H22BrN5O3

>  <MolWeight> (101)
436.30298

>  <Cat> (101)
S2626

>  <Name> (101)
LY2603618 (IC-83)

>  <Synonyms> (101)
N/A 

>  <Form> (101)
Free Base

>  <CAS> (101)
911222-45-2

>  <URL> (101)
http://www.selleckchem.com/products/LY2603618-IC-83.html

>  <Target> (101)
Apoptosis related,Autophagy,Chk

$$$$
Dimethyl Fumarate.cdx
csChFnd80/09152311102D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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
    7.2746    1.4000    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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C6H8O4

>  <MolWeight> (102)
144.12532

>  <Cat> (102)
S2586

>  <Name> (102)
Dimethyl Fumarate

>  <Synonyms> (102)
N/A

>  <Form> (102)
Free Base

>  <CAS> (102)
624-49-7

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

>  <Target> (102)
Nrf2

$$$$
GSK1120212.cdx
csChFnd80/09152311102D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 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  5  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  2  0  0  0  0
  3 20  1  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 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 14  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C26H23FIN5O4

>  <MolWeight> (103)
615.3947932

>  <Cat> (103)
S2673

>  <Name> (103)
GSK1120212 (Trametinib)

>  <Synonyms> (103)
GSK212 

>  <Form> (103)
Free Base

>  <CAS> (103)
871700-17-3

>  <URL> (103)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

>  <Target> (103)
Apoptosis related,Autophagy,MEK

$$$$
ICG001.cdx
csChFnd80/09152311102D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    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
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    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
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  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
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C33H32N4O4

>  <MolWeight> (104)
548.63158

>  <Cat> (104)
S2662

>  <Name> (104)
ICG-001

>  <Synonyms> (104)
N/A

>  <Form> (104)
Free Base

>  <CAS> (104)
780757-88-2

>  <URL> (104)
http://www.selleckchem.com/products/icg-001.html

>  <Target> (104)
Apoptosis related,Epigenetic Reader Domain,Wnt/beta-catenin

$$$$
PF3845.cdx
csChFnd80/09152311102D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (105)
105

>  <Formula> (105)
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PF-3845

>  <Synonyms> (105)
N/A

>  <Form> (105)
Free Base

>  <CAS> (105)
1196109-52-0

>  <URL> (105)
http://www.selleckchem.com/products/pf-3845.html

>  <Target> (105)
FAAH

$$$$
CP91149.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (106)
106

>  <Formula> (106)
C21H22ClN3O3

>  <MolWeight> (106)
399.87068

>  <Cat> (106)
S2717

>  <Name> (106)
CP-91149

>  <Synonyms> (106)
N/A

>  <Form> (106)
Free Base

>  <CAS> (106)
186392-40-5

>  <URL> (106)
http://www.selleckchem.com/products/cp-91149.html

>  <Target> (106)
Phosphorylase

$$$$
GSK1070916.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (107)
107

>  <Formula> (107)
C30H33N7O

>  <MolWeight> (107)
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>  <Cat> (107)
S2740

>  <Name> (107)
GSK1070916

>  <Synonyms> (107)
N/A 

>  <Form> (107)
Free Base

>  <CAS> (107)
942918-07-2

>  <URL> (107)
http://www.selleckchem.com/products/gsk1070916.html

>  <Target> (107)
Aurora Kinase

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (108)
108

>  <Formula> (108)
C14H16ClF2N3S

>  <MolWeight> (108)
331.8117464

>  <Cat> (108)
S2695

>  <Name> (108)
Nepicastat hydrochloride

>  <Synonyms> (108)
SYN117

>  <Form> (108)
Hydrochloride

>  <CAS> (108)
170151-24-3

>  <URL> (108)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

>  <Target> (108)
Hydroxylase

$$$$
PF299804.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C24H25ClFN5O2

>  <MolWeight> (109)
469.9390032

>  <Cat> (109)
S2727

>  <Name> (109)
Dacomitinib (PF299804, PF-00299804)

>  <Synonyms> (109)
N/A

>  <Form> (109)
Free Base

>  <CAS> (109)
1110813-31-4

>  <URL> (109)
http://www.selleckchem.com/products/pf299804.html

>  <Target> (109)
Apoptosis related,EGFR,HER2

$$$$
SB415286.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C16H10ClN3O5

>  <MolWeight> (110)
359.7207

>  <Cat> (110)
S2729

>  <Name> (110)
SB 415286

>  <Synonyms> (110)
N/A

>  <Form> (110)
Free Base

>  <CAS> (110)
264218-23-7

>  <URL> (110)
http://www.selleckchem.com/products/sb-415286.html

>  <Target> (110)
Apoptosis related,GSK-3

$$$$
INK 128.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C15H15N7O

>  <MolWeight> (111)
309.3259

>  <Cat> (111)
S2811

>  <Name> (111)
INK 128 (MLN0128)

>  <Synonyms> (111)
N/A 

>  <Form> (111)
Free Base

>  <CAS> (111)
1224844-38-5

>  <URL> (111)
http://www.selleckchem.com/products/ink128.html

>  <Target> (111)
mTOR

$$$$
Linagliptin.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C25H28N8O2

>  <MolWeight> (112)
472.54222

>  <Cat> (112)
S3031

>  <Name> (112)
Linagliptin (BI-1356)

>  <Synonyms> (112)
N/A 

>  <Form> (112)
Free Base

>  <CAS> (112)
668270-12-0

>  <URL> (112)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

>  <Target> (112)
Autophagy,Ferroptosis

$$$$
MK-5108.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (113)
113

>  <Formula> (113)
C22H21ClFN3O3S

>  <MolWeight> (113)
461.9368432

>  <Cat> (113)
S2770

>  <Name> (113)
MK-5108 (VX-689)

>  <Synonyms> (113)
N/A 

>  <Form> (113)
Free Base

>  <CAS> (113)
1010085-13-8

>  <URL> (113)
http://www.selleckchem.com/products/mk-5108-vx-689.html

>  <Target> (113)
Aurora Kinase,Autophagy

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>  <Mol_ID> (114)
114

>  <Formula> (114)
C26H29N5O2

>  <MolWeight> (114)
443.54076

>  <Cat> (114)
S2730

>  <Name> (114)
Crenolanib (CP-868596)

>  <Synonyms> (114)
N/A 

>  <Form> (114)
Free Base

>  <CAS> (114)
670220-88-9

>  <URL> (114)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

>  <Target> (114)
FLT3,Mitophagy,PDGFR

$$$$
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>  <Mol_ID> (115)
115

>  <Formula> (115)
C17H16FN3

>  <MolWeight> (115)
281.3274432

>  <Cat> (115)
S2698

>  <Name> (115)
RS-127445

>  <Synonyms> (115)
N/A

>  <Form> (115)
Free Base

>  <CAS> (115)
199864-87-3

>  <URL> (115)
http://www.selleckchem.com/products/rs-127445.html

>  <Target> (115)
5-HT Receptor

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (116)
116

>  <Formula> (116)
C19H19N5OS

>  <MolWeight> (116)
365.45206

>  <Cat> (116)
S2828

>  <Name> (116)
JNJ 1661010

>  <Synonyms> (116)
N/A 

>  <Form> (116)
Free Base

>  <CAS> (116)
681136-29-8

>  <URL> (116)
http://www.selleckchem.com/products/jnj-1661010.html

>  <Target> (116)
FAAH

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>  <Formula> (117)
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>  <Name> (117)
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>  <Synonyms> (117)
CP673451 

>  <Form> (117)
Free Base

>  <CAS> (117)
343787-29-1

>  <URL> (117)
http://www.selleckchem.com/products/CP-673451.html

>  <Target> (117)
PDGFR

$$$$
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>  <Mol_ID> (118)
118

>  <Formula> (118)
C10H7F3O4

>  <MolWeight> (118)
248.1553896

>  <Cat> (118)
S3200

>  <Name> (118)
Triflusal

>  <Synonyms> (118)
N/A 

>  <Form> (118)
Free Base

>  <CAS> (118)
322-79-2

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

>  <Target> (118)
COX

$$$$
Tideglusib.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (119)
119

>  <Formula> (119)
C19H14N2O2S

>  <MolWeight> (119)
334.39166

>  <Cat> (119)
S2823

>  <Name> (119)
Tideglusib

>  <Synonyms> (119)
N/A 

>  <Form> (119)
Free Base

>  <CAS> (119)
865854-05-3 

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

>  <Target> (119)
COVID-19,GSK-3

$$$$
carfilzomib(PR-171).cdx
csChFnd80/09152311102D

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>  <Mol_ID> (120)
120

>  <Formula> (120)
C40H57N5O7

>  <MolWeight> (120)
719.90988

>  <Cat> (120)
S2853

>  <Name> (120)
Carfilzomib (PR-171)

>  <Synonyms> (120)
N/A 

>  <Form> (120)
Free Base

>  <CAS> (120)
868540-17-4

>  <URL> (120)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

>  <Target> (120)
Apoptosis related,Autophagy,COVID-19,Proteasome

$$$$
T0070907.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (121)
121

>  <Formula> (121)
C12H8ClN3O3

>  <MolWeight> (121)
277.66322

>  <Cat> (121)
S2871

>  <Name> (121)
T0070907

>  <Synonyms> (121)
N/A

>  <Form> (121)
Free Base

>  <CAS> (121)
313516-66-4

>  <URL> (121)
http://www.selleckchem.com/products/t0070907.html

>  <Target> (121)
DNA-PK,PPAR,RAD51

$$$$
GW 441756.cdx
csChFnd80/09152311102D

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 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C17H13N3O

>  <MolWeight> (122)
275.30462

>  <Cat> (122)
S2891

>  <Name> (122)
GW 441756

>  <Synonyms> (122)
N/A

>  <Form> (122)
Free Base

>  <CAS> (122)
504433-23-2

>  <URL> (122)
http://www.selleckchem.com/products/gw-441756.html

>  <Target> (122)
Apoptosis related,Caspase,Trk receptor

$$$$
SB 271046.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C20H22ClN3O3S2

>  <MolWeight> (123)
451.98998

>  <Cat> (123)
S2856

>  <Name> (123)
SB 271046

>  <Synonyms> (123)
N/A

>  <Form> (123)
Free Base

>  <CAS> (123)
209481-20-9

>  <URL> (123)
http://www.selleckchem.com/products/sb-271046.html

>  <Target> (123)
5-HT Receptor

$$$$
SB 742457.cdx
csChFnd80/09152311102D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 18  8  1  0  0  0  0
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M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C19H19N3O2S

>  <MolWeight> (124)
353.43806

>  <Cat> (124)
S2894

>  <Name> (124)
SB-742457

>  <Synonyms> (124)
GSK-742457

>  <Form> (124)
Free Base

>  <CAS> (124)
607742-69-8

>  <URL> (124)
http://www.selleckchem.com/products/sb-742457.html

>  <Target> (124)
5-HT Receptor

$$$$
ZM323881 HCl.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C22H19ClFN3O2

>  <MolWeight> (125)
411.8565632

>  <Cat> (125)
S2896

>  <Name> (125)
ZM 323881 HCl

>  <Synonyms> (125)
N/A

>  <Form> (125)
Hydrochloride

>  <CAS> (125)
193000-39-4

>  <URL> (125)
http://www.selleckchem.com/products/zm-323881-hcl.html

>  <Target> (125)
VEGFR

$$$$
Lumiracoxib.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C15H13ClFNO2

>  <MolWeight> (126)
293.7206232

>  <Cat> (126)
S2903

>  <Name> (126)
Lumiracoxib (COX-189)

>  <Synonyms> (126)
N/A

>  <Form> (126)
Free Base

>  <CAS> (126)
220991-20-8

>  <URL> (126)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

>  <Target> (126)
COX

$$$$
JNJ7777120.cdx
csChFnd80/09152311102D

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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C14H16ClN3O

>  <MolWeight> (127)
277.74934

>  <Cat> (127)
S2905

>  <Name> (127)
JNJ-7777120

>  <Synonyms> (127)
JNJ 7777120

>  <Form> (127)
Free Base

>  <CAS> (127)
459168-41-3

>  <URL> (127)
http://www.selleckchem.com/products/jnj-7777120.html

>  <Target> (127)
Histamine Receptor

$$$$
IOX2.cdx
csChFnd80/09152311102D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 12 17  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
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
  8 18  1  0  0  0  0
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 11 26  1  0  0  0  0
  6 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C19H16N2O5

>  <MolWeight> (128)
352.34074

>  <Cat> (128)
S2919

>  <Name> (128)
IOX2

>  <Synonyms> (128)
N/A

>  <Form> (128)
Free Base

>  <CAS> (128)
931398-72-0

>  <URL> (128)
http://www.selleckchem.com/products/iox2.html

>  <Target> (128)
HIF

$$$$

csChFnd80/09152311102D

 25 29  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
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 23 24  3  0  0  0  0
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  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C18H25N3O2

>  <MolWeight> (129)
315.41

>  <Cat> (129)
S1540

>  <Name> (129)
Saxagliptin (BMS-477118,Onglyza)

>  <Synonyms> (129)
N/A

>  <Form> (129)
Free Base

>  <CAS> (129)
361442-04-8

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

>  <Target> (129)
DPP

$$$$
Ambrisentan.cdx
csChFnd80/09152311102D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 14  8  1  0  0  0  0
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 26  3  1  0  0  0  0
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M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C22H22N2O4

>  <MolWeight> (130)
378.42108

>  <Cat> (130)
S2097

>  <Name> (130)
Ambrisentan

>  <Synonyms> (130)
N/A

>  <Form> (130)
Free Base

>  <CAS> (130)
177036-94-1

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

>  <Target> (130)
Endothelin Receptor

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/09152311102D

 22 22  0  0  0  0  0  0  0  0999 V2000
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 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C18H23Cl2NO

>  <MolWeight> (131)
340.28732

>  <Cat> (131)
S2499

>  <Name> (131)
Phenoxybenzamine HCl

>  <Synonyms> (131)
N/A

>  <Form> (131)
HCl

>  <CAS> (131)
63-92-3

>  <URL> (131)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

>  <Target> (131)
Adrenergic Receptor

$$$$
Sulbactam sodium.cdx
csChFnd80/09152311102D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C8H10NNaO5S

>  <MolWeight> (132)
255.22347

>  <Cat> (132)
S2551

>  <Name> (132)
Sulbactam sodium (Unasyn)

>  <Synonyms> (132)
N/A

>  <Form> (132)
Sodium  salt

>  <CAS> (132)
69388-84-7

>  <URL> (132)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

>  <Target> (132)
¦Â-lactamase

$$$$
aspirin.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C9H8O4

>  <MolWeight> (133)
180.15742

>  <Cat> (133)
S3017

>  <Name> (133)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (133)
N/A

>  <Form> (133)
Free Base

>  <CAS> (133)
50-78-2

>  <URL> (133)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

>  <Target> (133)
Autophagy,COX,Mitophagy

$$$$
GNF-2.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (134)
134

>  <Formula> (134)
C18H13F3N4O2

>  <MolWeight> (134)
374.3166296

>  <Cat> (134)
S2899

>  <Name> (134)
GNF-2

>  <Synonyms> (134)
N/A

>  <Form> (134)
Free Base

>  <CAS> (134)
778270-11-4

>  <URL> (134)
http://www.selleckchem.com/products/gnf-2.html

>  <Target> (134)
Bcr-Abl

$$$$
PF-04981517.cdx
csChFnd80/09152311102D

 34 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (135)
135

>  <Formula> (135)
C26H32N8

>  <MolWeight> (135)
456.58588

>  <Cat> (135)
S2921

>  <Name> (135)
PF-4981517

>  <Synonyms> (135)
PF-04981517

>  <Form> (135)
Free Base

>  <CAS> (135)
1390637-82-7

>  <URL> (135)
http://www.selleckchem.com/products/pf-4981517.html

>  <Target> (135)
P450 (e.g. CYP17)

$$$$
PF-04171426.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (136)
136

>  <Formula> (136)
C15H24N4O4

>  <MolWeight> (136)
324.37546

>  <Cat> (136)
S2224

>  <Name> (136)
UK 383367

>  <Synonyms> (136)
UK-383367

>  <Form> (136)
Free Base

>  <CAS> (136)
348622-88-8

>  <URL> (136)
http://www.selleckchem.com/products/uk-383367.html

>  <Target> (136)
Procollagen C Proteinase

$$$$
PF-06405761.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (137)
137

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M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C27H24N2O9

>  <MolWeight> (142)
520.48746

>  <Cat> (142)
S4904

>  <Name> (142)
JZL184

>  <Synonyms> (142)
N/A

>  <Form> (142)
Free Base

>  <CAS> (142)
1101854-58-3

>  <URL> (142)
http://www.selleckchem.com/products/jzl184.html

>  <Target> (142)
Lipase

$$$$
RIMADYL (carprofen).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C15H12ClNO2

>  <MolWeight> (143)
273.71428

>  <Cat> (143)
S4136

>  <Name> (143)
Carprofen

>  <Synonyms> (143)
N/A

>  <Form> (143)
Free Base

>  <CAS> (143)
53716-49-7

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

>  <Target> (143)
COX

$$$$
Eprosartan mesylate.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C24H28N2O7S2

>  <MolWeight> (144)
520.61832

>  <Cat> (144)
S4102

>  <Name> (144)
Eprosartan Mesylate

>  <Synonyms> (144)
N/A

>  <Form> (144)
Mesylate

>  <CAS> (144)
144143-96-4 

>  <URL> (144)
http://www.selleckchem.com/products/eprosartan-mesylate.html

>  <Target> (144)
Angiotensin Receptor

$$$$
S4246.cdx
csChFnd80/09152311102D

 12 11  0  0  0  0  0  0  0  0999 V2000
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A   12
relative stereochemistry
M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C9H12ClNR

>  <MolWeight> (145)
169.65128

>  <Cat> (145)
S4246

>  <Name> (145)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (145)
N/A

>  <Form> (145)
Hydrochloride

>  <CAS> (145)
4548-34-9

>  <URL> (145)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

>  <Target> (145)
MAO

$$$$
Daidzin.cdx
csChFnd80/09152311102D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C21H20O9

>  <MolWeight> (146)
416.3781

>  <Cat> (146)
S2289

>  <Name> (146)
Daidzin

>  <Synonyms> (146)
N/A

>  <Form> (146)
Free Base

>  <CAS> (146)
552-66-9

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

>  <Target> (146)
Dehydrogenase

$$$$
Brimonidine Tartrate.cdx
csChFnd80/09152311102D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C15H16BrN5O6

>  <MolWeight> (147)
442.22144

>  <Cat> (147)
S4266

>  <Name> (147)
Brimonidine Tartrate

>  <Synonyms> (147)
N/A

>  <Form> (147)
Tartrate

>  <CAS> (147)
70359-46-5

>  <URL> (147)
http://www.selleckchem.com/products/brimonidine-tartrate.html

>  <Target> (147)
Adrenergic Receptor

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/09152311102D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C25H32F3N3O4

>  <MolWeight> (148)
495.5344896

>  <Cat> (148)
S1613

>  <Name> (148)
Silodosin

>  <Synonyms> (148)
N/A

>  <Form> (148)
Free Base

>  <CAS> (148)
160970-54-7

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

>  <Target> (148)
Adrenergic Receptor

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/09152311102D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C19H20F3IN2O5S

>  <MolWeight> (149)
572.3371796

>  <Cat> (149)
S1089

>  <Name> (149)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (149)
BAY 869766

>  <Form> (149)
Free Base

>  <CAS> (149)
923032-37-5

>  <URL> (149)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

>  <Target> (149)
MEK

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/09152311102D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C24H25ClFN5O3

>  <MolWeight> (150)
485.9384032

>  <Cat> (150)
S1011

>  <Name> (150)
Afatinib (BIBW2992)

>  <Synonyms> (150)
N/A

>  <Form> (150)
Free Base

>  <CAS> (150)
439081-18-2

>  <URL> (150)
http://www.selleckchem.com/products/BIBW2992.html

>  <Target> (150)
Autophagy,EGFR,HER2

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/09152311102D

 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
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M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C22H26ClF2NO4

>  <MolWeight> (151)
441.8959464

>  <Cat> (151)
S1549

>  <Name> (151)
Nebivolol HCl

>  <Synonyms> (151)
N/A

>  <Form> (151)
Hydrochloride

>  <CAS> (151)
152520-56-4

>  <URL> (151)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <Target> (151)
Adrenergic Receptor

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C14H16ClF2N3S

>  <MolWeight> (152)
331.8117464

>  <Cat> (152)
S4926

>  <Name> (152)
(R)-Nepicastat HCl

>  <Synonyms> (152)
RS-25560-198 HCl

>  <Form> (152)
Hydrochloride

>  <CAS> (152)
195881-94-8

>  <URL> (152)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

>  <Target> (152)
Hydroxylase

$$$$
S4002.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C16H20F6N5O6P

>  <MolWeight> (153)
523.3240802

>  <Cat> (153)
S4002

>  <Name> (153)
Sitagliptin phosphate monohydrate

>  <Synonyms> (153)
MK-0431

>  <Form> (153)
phosphate &monohydrate

>  <CAS> (153)
654671-77-9

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

>  <Target> (153)
DPP

$$$$
S1263.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (154)
154

>  <Formula> (154)
C22H18Cl2N8

>  <MolWeight> (154)
465.33792

>  <Cat> (154)
S1263

>  <Name> (154)
CHIR-99021 (CT99021)

>  <Synonyms> (154)
N/A

>  <Form> (154)
Free Base

>  <CAS> (154)
252917-06-9

>  <URL> (154)
http://www.selleckchem.com/products/CHIR-99021.html

>  <Target> (154)
Autophagy,GSK-3,Wnt/beta-catenin

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/09152311102D

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    2.4374    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (155)
155

>  <Formula> (155)
C9H10ClNO2

>  <MolWeight> (155)
199.6342

>  <Cat> (155)
S4586

>  <Name> (155)
4-Chloro-DL-phenylalanine

>  <Synonyms> (155)
Fenclonine, PCPA, CP-10188

>  <Form> (155)
Free Base

>  <CAS> (155)
7424-00-2

>  <URL> (155)
http://www.selleckchem.com/products/4-chloro-dl-phenylalanine.html

>  <Target> (155)
Hydroxylase

$$$$
S4610 Mebendazole.cdx
csChFnd80/09152311102D

 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
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (156)
156

>  <Formula> (156)
C16H13N3O3

>  <MolWeight> (156)
295.29272

>  <Cat> (156)
S4610

>  <Name> (156)
Mebendazole

>  <Synonyms> (156)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Form> (156)
Free Base

>  <CAS> (156)
31431-39-7

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

>  <Target> (156)
Parasite

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/09152311102D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  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
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C19H27NO3

>  <MolWeight> (157)
317.42258

>  <Cat> (157)
S1789

>  <Name> (157)
Tetrabenazine (Nitoman, Xenazine)

>  <Synonyms> (157)
N/A

>  <Form> (157)
Free Base

>  <CAS> (157)
58-46-8

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

>  <Target> (157)
Dopamine Receptor

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/09152311102D

 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
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C18H27N3O3

>  <MolWeight> (158)
333.42528

>  <Cat> (158)
S4697

>  <Name> (158)
Saxagliptin hydrate 

>  <Synonyms> (158)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Form> (158)
hydrate

>  <CAS> (158)
945667-22-1

>  <URL> (158)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <Target> (158)
DPP

$$$$
Pantoprazole.cdx
csChFnd80/09152311102D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C16H15F2N3O4S

>  <MolWeight> (159)
383.3698064

>  <Cat> (159)
S2105

>  <Name> (159)
Pantoprazole (Protonix)

>  <Synonyms> (159)
N/A

>  <Form> (159)
Free Base

>  <CAS> (159)
102625-70-7

>  <URL> (159)
http://www.selleckchem.com/products/pantoprazole-protonix.html

>  <Target> (159)
ATPase,Proton Pump

$$$$
MK4827.cdx
csChFnd80/09152311102D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    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  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C19H20N4O

>  <MolWeight> (160)
320.3883

>  <Cat> (160)
S2741

>  <Name> (160)
MK-4827(Niraparib)

>  <Synonyms> (160)
N/A

>  <Form> (160)
Free Base

>  <CAS> (160)
1038915-60-4

>  <URL> (160)
http://www.selleckchem.com/products/mk-4827.html

>  <Target> (160)
Apoptosis related,PARP

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/09152311102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.5550    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.9228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7693    6.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    4.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    3.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5487    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880    4.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9192    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192    3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    0.0000    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C18H24ClN3O3

>  <MolWeight> (161)
365.85446

>  <Cat> (161)
S4748

>  <Name> (161)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (161)
N/A

>  <Form> (161)
hydrochloride

>  <CAS> (161)
103639-04-9

>  <URL> (161)
http://www.selleckchem.com/products/ondansetron-hcl.html

>  <Target> (161)
5-HT Receptor

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/09152311102D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C6H7NO2

>  <MolWeight> (162)
125.12528

>  <Cat> (162)
S3692

>  <Name> (162)
N-Ethylmaleimide (NEM)

>  <Synonyms> (162)
N/A

>  <Form> (162)
free base

>  <CAS> (162)
128-53-0

>  <URL> (162)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

>  <Target> (162)
Cysteine Protease,DUB

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/09152311102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C7H10N3NaO6S

>  <MolWeight> (163)
287.22557

>  <Cat> (163)
S3732

>  <Name> (163)
Avibactam sodium

>  <Synonyms> (163)
AVE-1330A, NXL104

>  <Form> (163)
sodium salt

>  <CAS> (163)
1192491-61-4

>  <URL> (163)
http://www.selleckchem.com/products/avibactam-sodium.html

>  <Target> (163)
¦Â-lactamase

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/09152311102D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C15H14N4O2S

>  <MolWeight> (164)
314.36226

>  <Cat> (164)
S3673

>  <Name> (164)
Sulfaphenazole

>  <Synonyms> (164)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Form> (164)
free base

>  <CAS> (164)
526-08-9

>  <URL> (164)
http://www.selleckchem.com/products/sulfaphenazole.html

>  <Target> (164)
P450 (e.g. CYP17)

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/09152311102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C9H9BrO2

>  <MolWeight> (165)
229.07056

>  <Cat> (165)
S3678

>  <Name> (165)
PTP Inhibitor II

>  <Synonyms> (165)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Form> (165)
free base

>  <CAS> (165)
2632-13-5

>  <URL> (165)
http://www.selleckchem.com/products/ptp-inhibitor-2.html

>  <Target> (165)
phosphatase

$$$$
INCB28060.cdx
csChFnd80/09152311102D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   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
    4.8497    2.8000    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
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    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
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7822    4.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6633    3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1615    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7788    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    3.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5150    2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339    4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994    4.5211    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
    3.6373    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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>  <Mol_ID> (166)
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>  <Formula> (166)
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>  <MolWeight> (166)
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>  <Cat> (166)
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>  <Name> (166)
Capmatinib (INCB28060)

>  <Synonyms> (166)
N/A

>  <Form> (166)
Free Base

>  <CAS> (166)
1029712-80-8

>  <URL> (166)
http://www.selleckchem.com/products/incb28060.html

>  <Target> (166)
Apoptosis related,c-Met,Wnt/beta-catenin

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>  <Formula> (167)
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>  <MolWeight> (167)
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>  <Cat> (167)
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>  <Name> (167)
Torin 1

>  <Synonyms> (167)
N/A 

>  <Form> (167)
Free Base

>  <CAS> (167)
1222998-36-8

>  <URL> (167)
http://www.selleckchem.com/products/torin-1.html

>  <Target> (167)
Autophagy,mTOR

$$$$
IPA-3.cdx
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>  <Formula> (168)
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IPA-3

>  <Synonyms> (168)
N/A

>  <Form> (168)
Free Base

>  <CAS> (168)
42521-82-4

>  <URL> (168)
https://www.selleckchem.com/products/ipa-3.html

>  <Target> (168)
PAK

$$$$
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>  <Formula> (169)
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>  <Synonyms> (169)
AG 1879

>  <Form> (169)
Free Base

>  <CAS> (169)
172889-27-9

>  <URL> (169)
https://www.selleckchem.com/products/pp2.html

>  <Target> (169)
Src

$$$$
PD168393.cdx
csChFnd80/09152311102D

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194423-15-9

>  <URL> (170)
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>  <Target> (170)
EGFR

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    7.2746    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7751    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0403    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5495    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
  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  2  0  0  0  0
  4 10  1  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
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  2 17  1  0  0  0  0
 13 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 22  2  0  0  0  0
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 23 17  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
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C19H24ClN9O

>  <MolWeight> (171)
429.90656

>  <Cat> (171)
S8032

>  <Name> (171)
PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Synonyms> (171)
N/A

>  <Form> (171)
Hydrochloride

>  <CAS> (171)
1370261-97-4,1370261-96-3(free base)

>  <URL> (171)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

>  <Target> (171)
FAK,FLT3,Mixed Lineage Kinase,PAK,Pyk2,Src,Syk

$$$$
EPZ004777.cdx
csChFnd80/09152311102D

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   16.1725    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7574    9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C28H41N7O4

>  <MolWeight> (172)
539.66964

>  <Cat> (172)
S7353

>  <Name> (172)
EPZ004777

>  <Synonyms> (172)
N/A

>  <Form> (172)
Free Base

>  <CAS> (172)
1338466-77-5

>  <URL> (172)
https://www.selleckchem.com/products/epz004777.html

>  <Target> (172)
Apoptosis related,DOT1,Histone Methyltransferase

$$$$
TCID.cdx
csChFnd80/09152311102D

 15 16  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C9H2Cl4O2

>  <MolWeight> (173)
283.92298

>  <Cat> (173)
S7140

>  <Name> (173)
TCID

>  <Synonyms> (173)
UCH-L3 Inhibitor

>  <Form> (173)
Free Base

>  <CAS> (173)
30675-13-9

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

>  <Target> (173)
DUB

$$$$
CNX-2006.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C26H27F4N7O2

>  <MolWeight> (174)
545.5318928

>  <Cat> (174)
S7206

>  <Name> (174)
CNX-2006

>  <Synonyms> (174)
N/A

>  <Form> (174)
Free Base

>  <CAS> (174)
1375465-09-0

>  <URL> (174)
http://www.selleckchem.com/products/cnx-2006.html

>  <Target> (174)
EGFR

$$$$
AGI5198.cdx
csChFnd80/09152311102D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C27H31FN4O2

>  <MolWeight> (175)
462.5590432

>  <Cat> (175)
S7185

>  <Name> (175)
AGI-5198

>  <Synonyms> (175)
IDH-C35

>  <Form> (175)
Free Base

>  <CAS> (175)
1355326-35-0

>  <URL> (175)
http://www.selleckchem.com/products/agi-5198.html

>  <Target> (175)
Dehydrogenase

$$$$
S4854 Bedaquiline fumarate.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (176)
176

>  <Formula> (176)
C36H35BrN2O6

>  <MolWeight> (176)
671.5769

>  <Cat> (176)
S4854

>  <Name> (176)
Bedaquiline fumarate

>  <Synonyms> (176)
TMC-207

>  <Form> (176)
fumarate

>  <CAS> (176)
845533-86-0

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

>  <Target> (176)
Bacterial

$$$$
S4935 Asunaprevir.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C35H46ClN5O9S

>  <MolWeight> (177)
748.28584

>  <Cat> (177)
S4935

>  <Name> (177)
Asunaprevir

>  <Synonyms> (177)
BMS-650032

>  <Form> (177)
free base

>  <CAS> (177)
630420-16-5

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

>  <Target> (177)
HCV Protease

$$$$
S4856 Iproniazid.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C9H13N3O

>  <MolWeight> (178)
179.21902

>  <Cat> (178)
S4856

>  <Name> (178)
Iproniazid

>  <Synonyms> (178)
Marsilid, Iprazid

>  <Form> (178)
free base

>  <CAS> (178)
54-92-2

>  <URL> (178)
http://selleckchem.com/products/Iproniazid.html

>  <Target> (178)
MAO

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C18H21N5O2

>  <MolWeight> (179)
339.39164

>  <Cat> (179)
S2868

>  <Name> (179)
Alogliptin£¨SYR-322£©

>  <Synonyms> (179)
N/A

>  <Form> (179)
Free Base

>  <CAS> (179)
850649-61-5

>  <URL> (179)
http://www.selleckchem.com/products/alogliptin-syr-322.html

>  <Target> (179)
DPP

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/09152311102D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C18H21N5O2

>  <MolWeight> (180)
339.39164

>  <Cat> (180)
S5365

>  <Name> (180)
Alogliptin

>  <CAS> (180)
850649-61-5

>  <Target> (180)
DPP

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C11H6F3NO2S

>  <MolWeight> (181)
273.2310496

>  <Cat> (181)
S8005

>  <Name> (181)
SMI-4a

>  <Synonyms> (181)
N/A

>  <Form> (181)
Free Base

>  <CAS> (181)
438190-29-5

>  <URL> (181)
http://www.selleckchem.com/products/smi-4a.html

>  <Target> (181)
Pim

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (182)
182

>  <Formula> (182)
C25H26Cl3N7O

>  <MolWeight> (182)
546.87924

>  <Cat> (182)
S8012

>  <Name> (182)
CP-945598 HCl

>  <Synonyms> (182)
N/A

>  <Form> (182)
Hydrochloride

>  <CAS> (182)
686347-12-6

>  <URL> (182)
http://www.selleckchem.com/products/cp-945598-hcl.html

>  <Target> (182)
Cannabinoid Receptor

$$$$
GW 9508.cdx
csChFnd80/09152311102D

 26 28  0  0  0  0  0  0  0  0999 V2000
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C22H21NO3

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885101-89-3

>  <URL> (183)
http://www.selleckchem.com/products/gw9508.html

>  <Target> (183)
GPR

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (184)
184

>  <Formula> (184)
C21H17F4NO3S2

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>  <Synonyms> (184)
N/A

>  <Form> (184)
Free Base

>  <CAS> (184)
317318-84-6

>  <URL> (184)
http://www.selleckchem.com/products/gw0742.html

>  <Target> (184)
PPAR

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/09152311102D

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>  <Mol_ID> (185)
185

>  <Formula> (185)
C18H20N2O4S

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TCS 359

>  <Synonyms> (185)
N/A

>  <Form> (185)
Free Base

>  <CAS> (185)
301305-73-7

>  <URL> (185)
http://www.selleckchem.com/products/tcs-359.html

>  <Target> (185)
FLT3

$$$$
NSC23766.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (186)
186

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C24H38Cl3N7

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S8031

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NSC 23766

>  <Synonyms> (186)
N/A

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HCl

>  <CAS> (186)
1177865-17-6

>  <URL> (186)
http://www.selleckchem.com/products/nsc-23766.html

>  <Target> (186)
Rho

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (187)
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>  <Name> (187)
Sodium Monofluorophosphate

>  <Synonyms> (187)
Sodium Fluorophosphate

>  <Form> (187)
Disodium salt

>  <CAS> (187)
10163-15-2

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

>  <Target> (187)
phosphatase

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (188)
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>  <Formula> (188)
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>  <Name> (188)
Duvelisib (IPI-145, INK1197)

>  <Synonyms> (188)
N/A

>  <Form> (188)
Free Base

>  <CAS> (188)
1201438-56-3

>  <URL> (188)
http://www.selleckchem.com/products/ipi-145-ink1197.html

>  <Target> (188)
PI3K

$$$$
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>  <Mol_ID> (189)
189

>  <Formula> (189)
C45H50ClN7O7S

>  <MolWeight> (189)
868.4392

>  <Cat> (189)
S8048

>  <Name> (189)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (189)
N/A

>  <Form> (189)
Free Base

>  <CAS> (189)
1257044-40-8

>  <URL> (189)
http://www.selleckchem.com/products/abt-199.html

>  <Target> (189)
Autophagy,Bcl-2

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/09152311102D

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>  <Mol_ID> (190)
190

>  <Formula> (190)
C23H27ClO7

>  <MolWeight> (190)
450.90928

>  <Cat> (190)
S8022

>  <Name> (190)
Empagliflozin (BI10773)

>  <Synonyms> (190)
N/A

>  <Form> (190)
Free Base

>  <CAS> (190)
864070-44-0

>  <URL> (190)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

>  <Target> (190)
SGLT

$$$$
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>  <Mol_ID> (191)
191

>  <Formula> (191)
C23H25ClN4O2S

>  <MolWeight> (191)
456.9882

>  <Cat> (191)
S7110

>  <Name> (191)
(+)-JQ1

>  <Synonyms> (191)
N/A

>  <Form> (191)
Free Base

>  <CAS> (191)
1268524-70-4

>  <URL> (191)
http://www.selleckchem.com/products/jq1.html

>  <Target> (191)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

$$$$
STATTIC.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (192)
192

>  <Formula> (192)
C8H5NO4S

>  <MolWeight> (192)
211.1946

>  <Cat> (192)
S7024

>  <Name> (192)
Stattic

>  <Synonyms> (192)
N/A

>  <Form> (192)
Free Base

>  <CAS> (192)
19983-44-9

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

>  <Target> (192)
Apoptosis related,STAT

$$$$
GW2580.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C20H22N4O3

>  <MolWeight> (193)
366.41368

>  <Cat> (193)
S8042

>  <Name> (193)
GW2580

>  <Synonyms> (193)
N/A

>  <Form> (193)
Free Base

>  <CAS> (193)
870483-87-7

>  <URL> (193)
http://www.selleckchem.com/products/gw2580.html

>  <Target> (193)
CSF-1R

$$$$
Zebularine.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C9H12N2O5

>  <MolWeight> (194)
228.20198

>  <Cat> (194)
S7113

>  <Name> (194)
Zebularine

>  <Synonyms> (194)
N/A

>  <Form> (194)
Free Base

>  <CAS> (194)
654065

>  <URL> (194)
https://www.selleckchem.com/products/zebularine.html

>  <Target> (194)
DNA Methyltransferase

$$$$
GSK3787.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (195)
195

>  <Formula> (195)
C15H12ClF3N2O3S

>  <MolWeight> (195)
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>  <Cat> (195)
S8025

>  <Name> (195)
GSK3787

>  <Synonyms> (195)
N/A

>  <Form> (195)
Free Base

>  <CAS> (195)
188591-46-0

>  <URL> (195)
https://www.selleckchem.com/products/gsk3787.html

>  <Target> (195)
PPAR

$$$$
GDC-0349.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C24H32N6O3

>  <MolWeight> (196)
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>  <Cat> (196)
S8040

>  <Name> (196)
GDC-0349

>  <Synonyms> (196)
RG7603

>  <Form> (196)
Free Base

>  <CAS> (196)
1207360-89-1

>  <URL> (196)
https://www.selleckchem.com/products/gdc-0349.html

>  <Target> (196)
mTOR

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (197)
197

>  <Formula> (197)
C30H40ClN7O3S

>  <MolWeight> (197)
614.2017

>  <Cat> (197)
S1108

>  <Name> (197)
TAE684 (NVP-TAE684)

>  <Synonyms> (197)
N/A 

>  <Form> (197)
Free Base

>  <CAS> (197)
761439-42-3

>  <URL> (197)
http://www.selleckchem.com/products/NVP-TAE684.html

>  <Target> (197)
ALK,Apoptosis related

$$$$
SGX-523 .cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C18H13N7S

>  <MolWeight> (198)
359.40772

>  <Cat> (198)
S1112

>  <Name> (198)
SGX-523

>  <Synonyms> (198)
N/A

>  <Form> (198)
Free Base

>  <CAS> (198)
1022150-57-7

>  <URL> (198)
http://www.selleckchem.com/products/SGX-523.html

>  <Target> (198)
c-Met

$$$$
s1023.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (199)
199

>  <Formula> (199)
C22H24ClN3O4

>  <MolWeight> (199)
429.89666

>  <Cat> (199)
S1023

>  <Name> (199)
Erlotinib(OSI-744)

>  <Synonyms> (199)
(CP358774, NSC 718781) HCl

>  <Form> (199)
Hydrochloride

>  <CAS> (199)
183319-69-9

>  <URL> (199)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

>  <Target> (199)
Autophagy,EGFR

$$$$
Neratinib.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (200)
200

>  <Formula> (200)
C30H29ClN6O3

>  <MolWeight> (200)
557.04266

>  <Cat> (200)
S2150

>  <Name> (200)
Neratinib (HKI-272)

>  <Synonyms> (200)
N/A 

>  <Form> (200)
Free Base

>  <CAS> (200)
698387-09-6

>  <URL> (200)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

>  <Target> (200)
EGFR,HER2

$$$$
(-)-Huperzine A.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C15H18N2O

>  <MolWeight> (201)
242.31622

>  <Cat> (201)
S2251

>  <Name> (201)
(-)-Huperzine A (HupA)

>  <Synonyms> (201)
N/A

>  <Form> (201)
Free Base

>  <CAS> (201)
102518-79-6

>  <URL> (201)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

>  <Target> (201)
AChR,GluR

$$$$
ly404039.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C7H9NO6S

>  <MolWeight> (202)
235.21446

>  <Cat> (202)
S6001

>  <Name> (202)
LY2140023 (LY404039)

>  <Synonyms> (202)
N/A 

>  <Form> (202)
Free Base

>  <CAS> (202)
635318-11-5

>  <URL> (202)
http://www.selleckchem.com/products/LY2140023(LY404039).html

>  <Target> (202)
GluR

$$$$
untitled.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C19H12F4N4O2

>  <MolWeight> (203)
404.3177928

>  <Cat> (203)
S6005

>  <Name> (203)
VX-702

>  <Synonyms> (203)
N/A

>  <Form> (203)
Free Base

>  <CAS> (203)
745833-23-2

>  <URL> (203)
http://www.selleckchem.com/products/VX-702.html

>  <Target> (203)
p38 MAPK

$$$$
SCH 900776.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C15H18BrN7

>  <MolWeight> (204)
376.25432

>  <Cat> (204)
S2735

>  <Name> (204)
MK-8776 (SCH 900776)

>  <Synonyms> (204)
N/A

>  <Form> (204)
Free Base

>  <CAS> (204)
891494-63-6

>  <URL> (204)
http://www.selleckchem.com/products/sch-900776.html

>  <Target> (204)
CDK,Chk

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (205)
205

>  <Formula> (205)
C26H31BrN8O

>  <MolWeight> (205)
551.48134

>  <Cat> (205)
S2744

>  <Name> (205)
CCT137690

>  <Synonyms> (205)
N/A

>  <Form> (205)
Free Base

>  <CAS> (205)
1095382-05-0

>  <URL> (205)
http://www.selleckchem.com/products/cct137690.html

>  <Target> (205)
Aurora Kinase

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (206)
206

>  <Formula> (206)
C17H13N3O7

>  <MolWeight> (206)
371.30102

>  <Cat> (206)
S7129

>  <Name> (206)
PYR-41

>  <Synonyms> (206)
N/A

>  <Form> (206)
Free Base

>  <CAS> (206)
418805-02-4

>  <URL> (206)
http://www.selleckchem.com/products/pyr-41.html

>  <Target> (206)
Apoptosis related,E1 Activating

$$$$
BLU9931.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (207)
207

>  <Formula> (207)
C26H22Cl2N4O3

>  <MolWeight> (207)
509.38388

>  <Cat> (207)
S7819

>  <Name> (207)
BLU9931

>  <Synonyms> (207)
N/A

>  <Form> (207)
Free Base

>  <CAS> (207)
1538604-68-0

>  <URL> (207)
http://www.selleckchem.com/products/blu9931.html

>  <Target> (207)
FGFR

$$$$
CPI-360.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (208)
208

>  <Formula> (208)
C25H31N3O4

>  <MolWeight> (208)
437.53134

>  <Cat> (208)
S7656

>  <Name> (208)
CPI-360

>  <Synonyms> (208)
N/A

>  <Form> (208)
Free Base

>  <CAS> (208)
1802175-06-9

>  <URL> (208)
http://www.selleckchem.com/products/cpi-360.html

>  <Target> (208)
EZH1/2,Histone Methyltransferase

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (209)
209

>  <Formula> (209)
C21H21BrN4O5

>  <MolWeight> (209)
489.31924

>  <Cat> (209)
S7885

>  <Name> (209)
SBI-0206965

>  <Synonyms> (209)
N/A

>  <Form> (209)
Free Base

>  <CAS> (209)
no

>  <URL> (209)
http://www.selleckchem.com/products/sbi-0206965.html

>  <Target> (209)
Apoptosis related,Autophagy,ULK

$$$$
Akti-1.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (210)
210

>  <Formula> (210)
C34H29N7O

>  <MolWeight> (210)
551.64036

>  <Cat> (210)
S7776

>  <Name> (210)
Akti-1/2

>  <Synonyms> (210)
N/A

>  <Form> (210)
Free Base

>  <CAS> (210)
612847-09-3

>  <URL> (210)
http://www.selleck.cn/products/akti-1-2.html

>  <Target> (210)
Akt,Apoptosis related

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C18H12BrN3O3

>  <MolWeight> (211)
398.21018

>  <Cat> (211)
S7915

>  <Name> (211)
BIO-acetoxime

>  <Synonyms> (211)
N/A

>  <Form> (211)
Free Base

>  <CAS> (211)
667463-85-6

>  <URL> (211)
http://www.selleck.cn/products/bio-acetoxime.html

>  <Target> (211)
GSK-3

$$$$
SirReal2.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (212)
212

>  <Formula> (212)
C22H20N4OS2

>  <MolWeight> (212)
420.5504

>  <Cat> (212)
S7845

>  <Name> (212)
SirReal2

>  <Synonyms> (212)
N/A

>  <Form> (212)
Free Base

>  <CAS> (212)
709002-46-0

>  <URL> (212)
http://www.selleck.cn/products/sirreal2.html

>  <Target> (212)
Sirtuin

$$$$
A-1210477.cdx
csChFnd80/09152311102D

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1668553-26-1

>  <URL> (213)
http://www.selleckchem.com/products/a-1210477.html

>  <Target> (213)
Bcl-2

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>  <Mol_ID> (214)
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N/A

>  <Form> (214)
hydrochloride

>  <CAS> (214)
1876467-74-1(free base)

>  <URL> (214)
http://www.selleckchem.com/products/bay-1895344.html

>  <Target> (214)
ATM/ATR

$$$$
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>  <Mol_ID> (215)
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>  <Synonyms> (215)
Volitinib

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free base

>  <CAS> (215)
1313725-88-0

>  <URL> (215)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

>  <Target> (215)
c-Met

$$$$
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M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C27H30N4O3

>  <MolWeight> (216)
458.5521

>  <Cat> (216)
S8495

>  <Name> (216)
WT161

>  <Synonyms> (216)
N/A

>  <Form> (216)
free base

>  <CAS> (216)
1206731-57-8

>  <URL> (216)
http://www.selleckchem.com/products/wt161.html

>  <Target> (216)
Apoptosis related,HDAC

$$$$
EPZ005687.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (217)
217

>  <Formula> (217)
C32H37N5O3

>  <MolWeight> (217)
539.66788

>  <Cat> (217)
S7004

>  <Name> (217)
EPZ005687

>  <Synonyms> (217)
N/A

>  <Form> (217)
Free Base

>  <CAS> (217)
1396772-26-1

>  <URL> (217)
http://www.selleckchem.com/products/epz005687.html

>  <Target> (217)
EZH1/2,Histone Methyltransferase

$$$$
SKI II (SphK-I2).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C15H11ClN2OS

>  <MolWeight> (218)
302.77864

>  <Cat> (218)
S7176

>  <Name> (218)
SKI II

>  <Synonyms> (218)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Form> (218)
Free Base

>  <CAS> (218)
312636-16-1

>  <URL> (218)
http://www.selleckchem.com/products/ski-ii.html

>  <Target> (218)
SPHK

$$$$
GSK2334470.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (219)
219

>  <Formula> (219)
C25H34N8O

>  <MolWeight> (219)
462.59046

>  <Cat> (219)
S7087

>  <Name> (219)
GSK2334470

>  <Synonyms> (219)
N/A

>  <Form> (219)
Free Base

>  <CAS> (219)
1227911-45-6

>  <URL> (219)
http://www.selleckchem.com/products/gsk2334470.html

>  <Target> (219)
PDPK1

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/09152311102D

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   12.7498    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C22H22ClN5O2

>  <MolWeight> (220)
423.89538

>  <Cat> (220)
S7189

>  <Name> (220)
I-BET-762

>  <Synonyms> (220)
GSK525762, GSK525762A

>  <Form> (220)
Free Base

>  <CAS> (220)
1260907-17-2

>  <URL> (220)
http://www.selleckchem.com/products/i-bet-762.html

>  <Target> (220)
Epigenetic Reader Domain

$$$$
Thiamet G.cdx
csChFnd80/09152311102D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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  4 15  1  1  0  0  0
  3 16  1  1  0  0  0
  2 17  1  6  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C9H16N2O4S

>  <MolWeight> (221)
248.29934

>  <Cat> (221)
S7213

>  <Name> (221)
Thiamet G 

>  <Synonyms> (221)
N/A

>  <Form> (221)
Free Base

>  <CAS> (221)
1009816-48-1

>  <URL> (221)
http://www.selleckchem.com/products/thiamet-g.html

>  <Target> (221)
OGA

$$$$
RGFP966.cdx
csChFnd80/09152311102D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C21H19FN4O

>  <MolWeight> (222)
362.4001632

>  <Cat> (222)
S7229

>  <Name> (222)
RGFP966

>  <Synonyms> (222)
N/A

>  <Form> (222)
Free Base

>  <CAS> (222)
1396841-57-8

>  <URL> (222)
http://www.selleckchem.com/products/rgfp966.html

>  <Target> (222)
HDAC

$$$$
dynasore .cdx
csChFnd80/09152311102D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C18H14N2O4

>  <MolWeight> (223)
322.31476

>  <Cat> (223)
S8047

>  <Name> (223)
Dynasore

>  <Synonyms> (223)
N/A

>  <Form> (223)
Free Base

>  <CAS> (223)
304448-55-3

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

>  <Target> (223)
Autophagy,Dynamin,HSV

$$$$
SGC 0946.cdx
csChFnd80/09152311102D

 40 43  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
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 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
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 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C28H40BrN7O4

>  <MolWeight> (224)
618.5657

>  <Cat> (224)
S7079

>  <Name> (224)
SGC 0946

>  <Synonyms> (224)
N/A

>  <Form> (224)
Free Base

>  <URL> (224)
http://www.selleckchem.com/products/sgc-0946.html

>  <Target> (224)
DOT1,Histone Methyltransferase

$$$$
AZD1981.cdx
csChFnd80/09152311102D

 26 28  0  0  0  0  0  0  0  0999 V2000
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802904-66-1

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http://www.selleckchem.com/products/azd1981.html

>  <Target> (225)
GPR

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218156-96-8

>  <URL> (226)
http://www.selleckchem.com/products/srpin340.html

>  <Target> (226)
Serine/threonin kinase

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1251156-08-7

>  <URL> (227)
http://www.selleckchem.com/products/xl388.html

>  <Target> (227)
mTOR

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bms-345541

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N/A

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Free Base

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445430-58-0

>  <URL> (229)
http://www.selleckchem.com/products/bms-345541.html

>  <Target> (229)
I¦ÊB/IKK

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>  <Mol_ID> (230)
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Tazemetostat (EPZ-6438)

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E7438

>  <Form> (230)
Free Base

>  <CAS> (230)
1403254-99-8

>  <URL> (230)
http://www.selleckchem.com/products/epz-6438.html

>  <Target> (230)
EZH1/2,Histone Methyltransferase

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/09152311102D

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>  <Mol_ID> (231)
231

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C20H22N2O5

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RVX-208(RVX-000222)

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RVX-000222

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Free Base

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1044870-39-4

>  <URL> (231)
http://www.selleckchem.com/products/rvx-208.html

>  <Target> (231)
Epigenetic Reader Domain

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (232)
232

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SSR128129E (SSR)

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SSR

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Free Base

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848318-25-2

>  <URL> (232)
http://www.selleckchem.com/products/ssr128129e.html

>  <Target> (232)
FGFR

$$$$
UNC1999.cdx
csChFnd80/09152311102D

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>  <Synonyms> (233)
N/A

>  <Form> (233)
Free Base

>  <CAS> (233)
1431612-23-5

>  <URL> (233)
http://www.selleckchem.com/products/unc1999.html

>  <Target> (233)
Apoptosis related,Autophagy,EZH1/2,Histone Methyltransferase

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>  <Formula> (234)
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>  <Synonyms> (234)
N/A

>  <Form> (234)
Free Base

>  <CAS> (234)
1337531-36-8

>  <URL> (234)
http://www.selleckchem.com/products/gsk2606414.html

>  <Target> (234)
Apoptosis related,Autophagy,PERK

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>  <Formula> (235)
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>  <Synonyms> (235)
CC-292

>  <Form> (235)
Free Base

>  <CAS> (235)
1202757-89-8

>  <URL> (235)
http://www.selleckchem.com/products/avl-292.html

>  <Target> (235)
BTK

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csChFnd80/09152311102D

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>  <Form> (236)
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>  <CAS> (236)
14003-96-4

>  <URL> (236)
http://www.selleckchem.com/products/4u8c.html

>  <Target> (236)
IRE1

$$$$
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BTK

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1232416-25-9

>  <URL> (238)
http://www.selleckchem.com/products/ve-822.html

>  <Target> (238)
ATM/ATR

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Free Base

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487021-52-3

>  <URL> (239)
http://www.selleckchem.com/products/ar-a014418.html

>  <Target> (239)
GSK-3

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1337532-29-2

>  <URL> (240)
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>  <Target> (240)
Apoptosis related,Autophagy,PERK

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 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 25  1  0  0  0  0
M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C20H19ClFN5OS

>  <MolWeight> (241)
431.9141632

>  <Cat> (241)
S7065

>  <Name> (241)
MK8745

>  <Synonyms> (241)
N/A

>  <Form> (241)
Free Base

>  <CAS> (241)
885325-71-3

>  <URL> (241)
http://www.selleckchem.com/products/mk-8745.html

>  <Target> (241)
Aurora Kinase

$$$$
Atglistatin.cdx
csChFnd80/09152311102D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 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  7  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C17H21N3O

>  <MolWeight> (242)
283.36814

>  <Cat> (242)
S7364

>  <Name> (242)
Atglistatin

>  <Synonyms> (242)
N/A

>  <Form> (242)
Free Base

>  <CAS> (242)
1469924-27-3

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

>  <Target> (242)
Lipase

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/09152311102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5530    4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6371    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6787    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3160    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3162    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5284    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7409    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9533    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C17H30N2O5

>  <MolWeight> (243)
342.4305

>  <Cat> (243)
S7393

>  <Name> (243)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (243)
E-64d

>  <Form> (243)
Free Base

>  <CAS> (243)
88321-09-9

>  <URL> (243)
http://www.selleckchem.com/products/Aloxistatin.html

>  <Target> (243)
COVID-19,Cysteine Protease

$$$$
LM-3230 NH125.cdx
csChFnd80/09152311102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.6314    6.0272    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    2.2670    4.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2670    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6498    4.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
  5  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  2  0  0  0  0
 16 12  1  0  0  0  0
 13 14  1  0  0  0  0
 26 13  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 24 15  1  0  0  0  0
 17 16  1  0  0  0  0
 25 17  1  0  0  0  0
 18 20  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
>  <Mol_ID> (244)
244

>  <Formula> (244)
C27H45IN2

>  <MolWeight> (244)
524.56407

>  <Cat> (244)
S7436

>  <Name> (244)
NH125

>  <Synonyms> (244)
N/A

>  <Form> (244)
iodide

>  <CAS> (244)
278603-08-0

>  <URL> (244)
http://www.selleckchem.com/products/nh125.html

>  <Target> (244)
CaMK

$$$$
LDN193189 HCl.cdx
csChFnd80/09152311102D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5169    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9495    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
M  END
>  <Mol_ID> (245)
245

>  <Formula> (245)
C25H23ClN6

>  <MolWeight> (245)
442.94332

>  <Cat> (245)
S7507

>  <Name> (245)
LDN193189 HCl

>  <Synonyms> (245)
N/A

>  <Form> (245)
Hydrochloride

>  <CAS> (245)
1062368-62-0

>  <URL> (245)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <Target> (245)
TGF-beta/Smad

$$$$
1-Azakenpaullone.cdx
csChFnd80/09152311102D

 20 23  0  0  0  0  0  0  0  0999 V2000
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676596-65-9

>  <URL> (246)
http://www.selleckchem.com/products/1-azakenpaullone.html

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GSK-3

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http://www.selleckchem.com/products/isrib-trans-isomer.html

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PERK

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N/A

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Free Base

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1403783-31-2

>  <URL> (248)
http://www.selleckchem.com/products/nexturastat-a.html

>  <Target> (248)
HDAC

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>  <URL> (249)
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>  <Target> (249)
Dehydrogenase

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1285702-20-6

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   10.3982    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C22H16N4O

>  <MolWeight> (251)
352.38864

>  <Cat> (251)
S7148

>  <Name> (251)
ML347

>  <Synonyms> (251)
N/A

>  <Form> (251)
Free Base

>  <CAS> (251)
1062368-49-3

>  <URL> (251)
http://www.selleckchem.com/products/ml347.html

>  <Target> (251)
TGF-beta/Smad

$$$$
DMH1.cdx
csChFnd80/09152311102D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C24H20N4O

>  <MolWeight> (252)
380.4418

>  <Cat> (252)
S7146

>  <Name> (252)
DMH1

>  <Synonyms> (252)
N/A

>  <Form> (252)
Free Base

>  <CAS> (252)
1206711-16-1

>  <URL> (252)
http://www.selleckchem.com/products/dmh1.html

>  <Target> (252)
Autophagy,TGF-beta/Smad

$$$$
CGP 57380.cdx
csChFnd80/09152311102D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C11H9FN6

>  <MolWeight> (253)
244.2277632

>  <Cat> (253)
S7421

>  <Name> (253)
CGP 57380

>  <Synonyms> (253)
N/A

>  <Form> (253)
Free Base

>  <CAS> (253)
522629-08-9

>  <URL> (253)
http://www.selleckchem.com/products/cgp57380.html

>  <Target> (253)
Apoptosis related,MNK,Wnt/beta-catenin

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/09152311102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C15H26N2O5

>  <MolWeight> (254)
314.37734

>  <Cat> (254)
S7392

>  <Name> (254)
Loxistatin Acid (E-64C)

>  <Synonyms> (254)
NSC 694279, EP 475

>  <Form> (254)
Free Base

>  <CAS> (254)
76684-89-4

>  <URL> (254)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

>  <Target> (254)
COVID-19,Cysteine Protease

$$$$
Trelagliptin.cdx
csChFnd80/09152311102D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0  0  0  0
 22 26  1  1  0  0  0
  8  9  3  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C18H20FN5O2

>  <MolWeight> (255)
357.3821032

>  <Cat> (255)
S7513

>  <Name> (255)
Trelagliptin

>  <Synonyms> (255)
SYR-472

>  <Form> (255)
Free Base

>  <CAS> (255)
865759-25-7

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

>  <Target> (255)
DPP

$$$$
NMS-E973.cdx
csChFnd80/09152311102D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (256)
256

>  <Formula> (256)
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>  <Cat> (256)
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>  <Name> (256)
NMS-E973

>  <Synonyms> (256)
N/A

>  <Form> (256)
Free Base

>  <CAS> (256)
1253584-84-7

>  <URL> (256)
http://www.selleckchem.com/products/nms-e973.html

>  <Target> (256)
HSP (HSP90)

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (257)
257

>  <Formula> (257)
C28H33N7O2

>  <MolWeight> (257)
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>  <Cat> (257)
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>  <Name> (257)
AZD9291

>  <Synonyms> (257)
N/A

>  <Form> (257)
Free Base

>  <CAS> (257)
1421373-65-0

>  <URL> (257)
http://www.selleckchem.com/products/azd9291.html

>  <Target> (257)
EGFR

$$$$
Z-FA-FMK.cdx
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>  <Mol_ID> (258)
258

>  <Formula> (258)
C21H23FN2O4

>  <MolWeight> (258)
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>  <Cat> (258)
S7391

>  <Name> (258)
Z-FA-FMK

>  <Synonyms> (258)
N/A

>  <Form> (258)
Free Base

>  <CAS> (258)
197855-65-5

>  <URL> (258)
http://www.selleckchem.com/products/z-fa-fmk.html

>  <Target> (258)
Cysteine Protease

$$$$
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>  <Mol_ID> (259)
259

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Alvelestat (AZD9668£©

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N/A

>  <Form> (259)
Free Base

>  <CAS> (259)
848141-11-7

>  <URL> (259)
http://www.selleckchem.com/products/avelestat-azd9668.html

>  <Target> (259)
Serine Protease

$$$$
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260

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S7520

>  <Name> (260)
Darapladib (SB-480848)

>  <Synonyms> (260)
N/A

>  <Form> (260)
Free Base

>  <CAS> (260)
356057-34-6

>  <URL> (260)
http://www.selleckchem.com/products/darapladib-sb-480848.html

>  <Target> (260)
Phospholipase (e.g. PLA)

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (261)
261

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C27H31NO4S

>  <MolWeight> (261)
465.60434

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S7177

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PF-543

>  <Synonyms> (261)
N/A

>  <Form> (261)
Free Base

>  <CAS> (261)
1415562-82-1

>  <URL> (261)
http://www.selleckchem.com/products/pf-543.html

>  <Target> (261)
Apoptosis related,Autophagy,SPHK

$$$$
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csChFnd80/09152311102D

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262

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S7539

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PTC-209 HBr

>  <Synonyms> (262)
N/A

>  <Form> (262)
Free Base

>  <CAS> (262)
1217022-63-3

>  <URL> (262)
http://www.selleckchem.com/products/ptc-209-hbr.html

>  <Target> (262)
BMI-1

$$$$
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>  <Mol_ID> (263)
263

>  <Formula> (263)
C29H28N6O2

>  <MolWeight> (263)
492.57162

>  <Cat> (263)
S7067

>  <Name> (263)
Tepotinib (EMD 1214063)

>  <Synonyms> (263)
N/A

>  <Form> (263)
Free Base

>  <CAS> (263)
1100598-32-0

>  <URL> (263)
http://www.selleckchem.com/products/emd-1214063.html

>  <Target> (263)
Autophagy,c-Met

$$$$
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>  <Mol_ID> (264)
264

>  <Formula> (264)
C18H18N4O3S

>  <MolWeight> (264)
370.42552

>  <Cat> (264)
S7461

>  <Name> (264)
LDC000067

>  <Synonyms> (264)
LDC067

>  <Form> (264)
Free Base

>  <CAS> (264)
1073485-20-7

>  <URL> (264)
http://www.selleckchem.com/products/ldc000067.html

>  <Target> (264)
CDK

$$$$
XMD8-92.cdx
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>  <Mol_ID> (265)
265

>  <Formula> (265)
C26H30N6O3

>  <MolWeight> (265)
474.5548

>  <Cat> (265)
S7525

>  <Name> (265)
XMD8-92

>  <Synonyms> (265)
N/A

>  <Form> (265)
Free Base

>  <CAS> (265)
1234480-50-2

>  <URL> (265)
http://www.selleckchem.com/products/xmd8-92.html

>  <Target> (265)
Epigenetic Reader Domain,ERK

$$$$
CGI1746 .cdx
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>  <Mol_ID> (266)
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>  <Formula> (266)
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>  <MolWeight> (266)
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>  <Cat> (266)
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>  <Name> (266)
CGI1746

>  <Synonyms> (266)
N/A

>  <Form> (266)
Free Base

>  <CAS> (266)
910232-84-7

>  <URL> (266)
http://www.selleckchem.com/products/cgi1746.html

>  <Target> (266)
BTK

$$$$
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 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C22H26N4O3

>  <MolWeight> (267)
394.46684

>  <Cat> (267)
S7462

>  <Name> (267)
PI-1840

>  <Synonyms> (267)
N/A

>  <Form> (267)
Free Base

>  <CAS> (267)
1401223-22-0

>  <URL> (267)
http://www.selleckchem.com/products/pi-1840.html

>  <Target> (267)
Proteasome

$$$$
AEBSF hydrochloride .cdx
csChFnd80/09152311102D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C8H11ClFNO2S

>  <MolWeight> (268)
239.6948432

>  <Cat> (268)
S7378

>  <Name> (268)
AEBSF HCl

>  <Synonyms> (268)
N/A

>  <Form> (268)
Hydrochloride

>  <CAS> (268)
30827-99-7

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

>  <Target> (268)
Serine Protease

$$$$
MALT1 inhibitor.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C19H17Cl3N4O3

>  <MolWeight> (269)
455.72228

>  <Cat> (269)
S7429

>  <Name> (269)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (269)
N/A

>  <Form> (269)
Free Base

>  <CAS> (269)
1047953-91-2

>  <URL> (269)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

>  <Target> (269)
MALT

$$$$
HJC0350.cdx
csChFnd80/09152311102D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C15H19NO2S

>  <MolWeight> (270)
277.38186

>  <Cat> (270)
S7500

>  <Name> (270)
HJC0350

>  <Synonyms> (270)
N/A

>  <Form> (270)
Free Base

>  <CAS> (270)
885434-70-8

>  <URL> (270)
http://www.selleckchem.com/products/hjc0350.html

>  <Target> (270)
cAMP

$$$$
HO-3867.cdx
csChFnd80/09152311102D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C28H30F2N2O2

>  <MolWeight> (271)
464.5468064

>  <Cat> (271)
S7501

>  <Name> (271)
HO-3867

>  <Synonyms> (271)
N/A

>  <Form> (271)
Free Base

>  <CAS> (271)
1172133-28-6

>  <URL> (271)
http://www.selleckchem.com/products/ho-3867.html

>  <Target> (271)
Apoptosis related,STAT

$$$$
SB-3CT.cdx
csChFnd80/09152311102D

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MMP

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1477949-42-0

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>  <Mol_ID> (276)
276

>  <Formula> (276)
C16H15ClN4O2

>  <MolWeight> (276)
330.7689

>  <Cat> (276)
S7499

>  <Name> (276)
ESI-09

>  <Synonyms> (276)
N/A

>  <Form> (276)
Free Base

>  <CAS> (276)
263707-16-0

>  <URL> (276)
http://www.selleckchem.com/products/esi-09.html

>  <Target> (276)
cAMP

$$$$
Z-DEVD-FMK.cdx
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>  <Mol_ID> (277)
277

>  <Formula> (277)
C31H42FN3O12

>  <MolWeight> (277)
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>  <Cat> (277)
S7312

>  <Name> (277)
Z-DEVD-FMK

>  <Synonyms> (277)
Caspase-3 Inhibitor

>  <Form> (277)
Free Base

>  <CAS> (277)
210344-95-9

>  <URL> (277)
http://www.selleckchem.com/products/z-devd-fmk.html

>  <Target> (277)
Caspase

$$$$
PFI-2.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (278)
278

>  <Formula> (278)
C23H25F4N3O3S

>  <MolWeight> (278)
499.5215128

>  <Cat> (278)
S7294

>  <Name> (278)
PFI-2 HCl

>  <Synonyms> (278)
N/A

>  <Form> (278)
Hydrochloride

>  <CAS> (278)
1627676-59-8

>  <URL> (278)
http://www.selleckchem.com/products/pfi-2.html

>  <Target> (278)
Histone Methyltransferase,SETD

$$$$
GF 109203X(G 6850).cdx
csChFnd80/09152311102D

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>  <Mol_ID> (279)
279

>  <Formula> (279)
C25H24N4O2

>  <MolWeight> (279)
412.48366

>  <Cat> (279)
S7208

>  <Name> (279)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (279)
GO 6850

>  <Form> (279)
Free Base

>  <CAS> (279)
133052-90-1

>  <URL> (279)
http://www.selleckchem.com/products/gf109203x.html

>  <Target> (279)
PKC

$$$$
Ro5203280.cdx
csChFnd80/09152311102D

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1062243-51-9

>  <URL> (280)
http://www.selleckchem.com/products/ro3280.html

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PLK

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196309-76-9

>  <URL> (281)
http://www.selleckchem.com/products/bay-11-7085.html

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I¦ÊB/IKK

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TCS JNK 5a

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Free Base

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312917-14-9

>  <URL> (282)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

>  <Target> (282)
JNK

$$$$
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521937-07-5

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CaMK,PKD

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CXCR

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>  <Mol_ID> (285)
285

>  <Formula> (285)
C19H20ClN3O5S

>  <MolWeight> (285)
437.8972

>  <Cat> (285)
S7680

>  <Name> (285)
SP2509

>  <Synonyms> (285)
N/A

>  <Form> (285)
Free Base

>  <CAS> (285)
1423715-09-6

>  <URL> (285)
http://www.selleckchem.com/products/sp2509.html

>  <Target> (285)
Apoptosis related,Autophagy,Histone Demethylase,LSD1

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/09152311102D

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>  <Mol_ID> (286)
286

>  <Formula> (286)
C25H23ClN2O3

>  <MolWeight> (286)
434.91472

>  <Cat> (286)
S7620

>  <Name> (286)
GSK1324726A (I-BET726)

>  <Synonyms> (286)
N/A

>  <Form> (286)
Free Base

>  <CAS> (286)
1300031-52-0

>  <URL> (286)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

>  <Target> (286)
Epigenetic Reader Domain

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/09152311102D

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>  <Mol_ID> (287)
287

>  <Formula> (287)
C22H22O8

>  <MolWeight> (287)
414.40528

>  <Cat> (287)
S7668

>  <Name> (287)
Picropodophyllin (PPP)

>  <Synonyms> (287)
AXL1717

>  <Form> (287)
Free Base

>  <CAS> (287)
477-47-4

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

>  <Target> (287)
Apoptosis related,IGF-1R

$$$$
CAY10603.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (288)
288

>  <Formula> (288)
C22H30N4O6

>  <MolWeight> (288)
446.4968

>  <Cat> (288)
S7596

>  <Name> (288)
CAY10603

>  <Synonyms> (288)
N/A

>  <Form> (288)
Free Base

>  <CAS> (288)
1045792-66-2

>  <URL> (288)
http://www.selleckchem.com/products/cay10603.html

>  <Target> (288)
HDAC

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/09152311102D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  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
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 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
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  3 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C23H21Cl2FN4O3

>  <MolWeight> (289)
491.3422432

>  <Cat> (289)
S7358

>  <Name> (289)
Poziotinib (HM781-36B)

>  <Synonyms> (289)
NOV120101

>  <Form> (289)
Free Base

>  <CAS> (289)
1092364-38-9

>  <URL> (289)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

>  <Target> (289)
Apoptosis related,EGFR,HER2

$$$$
TH588.cdx
csChFnd80/09152311102D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
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 19 17  1  0  0  0  0
M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C13H12Cl2N4

>  <MolWeight> (290)
295.16718

>  <Cat> (290)
S7632

>  <Name> (290)
TH588

>  <Synonyms> (290)
N/A

>  <Form> (290)
Free Base

>  <CAS> (290)
1609960-31-7

>  <URL> (290)
http://www.selleckchem.com/products/th588.html

>  <Target> (290)
MTH1,NUDIX

$$$$
BAF312 (Siponimod).cdx
csChFnd80/09152311102D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    0.0000    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5644    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2017    4.2000    0.0000 C   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
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   19.9012    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3887    3.6876    0.0000 F   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
   19.9012    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1136    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1136    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 28  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 25 32  1  0  0  0  0
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 19 20  1  0  0  0  0
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 12 17  1  0  0  0  0
  8  9  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C29H35F3N2O3

>  <MolWeight> (291)
516.5950096

>  <Cat> (291)
S7179

>  <Name> (291)
BAF312 (Siponimod)

>  <Synonyms> (291)
N/A

>  <Form> (291)
Free Base

>  <CAS> (291)
1230487-00-9

>  <URL> (291)
http://www.selleckchem.com/products/baf312-siponimod.html

>  <Target> (291)
S1P Receptor

$$$$
FTI 277 HCl.cdx
csChFnd80/09152311102D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    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
    8.4870    3.5000    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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    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
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    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    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    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
   12.6743    1.2728    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
  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
  5 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
 13 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C22H30ClN3O3S2

>  <MolWeight> (292)
484.0749

>  <Cat> (292)
S7465

>  <Name> (292)
FTI 277 HCl

>  <Synonyms> (292)
N/A

>  <Form> (292)
hydrochloride salt

>  <CAS> (292)
180977-34-8

>  <URL> (292)
http://www.selleckchem.com/products/fti-277-hcl.html

>  <Target> (292)
Anti-infection,Apoptosis related,FTase,Transferase

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/09152311102D

 32 33  0  0  0  0  0  0  0  0999 V2000
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   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C24H28Cl2N2O4

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SBE 13 HCl

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N/A

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Hydrochloride

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1052532-15-6

>  <URL> (293)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <Target> (293)
PLK

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C17H10ClFN6

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N/A

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627536-09-8

>  <URL> (294)
http://www.selleckchem.com/products/sd-208.html

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TGF-beta/Smad

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N/A

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Free Base

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244240-24-2

>  <URL> (295)
http://www.selleckchem.com/products/lfm-a13.html

>  <Target> (295)
BTK

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (296)
296

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C18H17F3N2O3R

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1515856-92-4

>  <URL> (296)
http://www.selleckchem.com/products/xen445.html

>  <Target> (296)
Lipase

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1361030-48-9

>  <URL> (297)
http://www.selleckchem.com/products/ldc1267.html

>  <Target> (297)
Axl,Mertk,Tyro3

$$$$
BLZ945.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (298)
298

>  <Formula> (298)
C20H22N4O3S

>  <MolWeight> (298)
398.47868

>  <Cat> (298)
S7725

>  <Name> (298)
BLZ945

>  <Synonyms> (298)
N/A

>  <Form> (298)
Free Base

>  <CAS> (298)
953769-46-5

>  <URL> (298)
http://www.selleckchem.com/products/blz945.html

>  <Target> (298)
CSF-1R

$$$$
LY2090314.cdx
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>  <Mol_ID> (299)
299

>  <Formula> (299)
C28H25FN6O3

>  <MolWeight> (299)
512.5349032

>  <Cat> (299)
S7063

>  <Name> (299)
LY2090314

>  <Synonyms> (299)
603288-22-8

>  <Form> (299)
Free Base

>  <CAS> (299)
603288-22-8

>  <URL> (299)
http://www.selleckchem.com/products/ly2090314.html

>  <Target> (299)
GSK-3

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (300)
300

>  <Formula> (300)
C14H22Cl2N2

>  <MolWeight> (300)
289.24388

>  <Cat> (300)
S7574

>  <Name> (300)
GSK-LSD1 2HCl

>  <Synonyms> (300)
N/A

>  <Form> (300)
Dihydrochloride

>  <CAS> (300)
1431368-48-7

>  <URL> (300)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

>  <Target> (300)
Histone Demethylase,LSD1

$$$$
GSK126.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (301)
301

>  <Formula> (301)
C31H38N6O2

>  <MolWeight> (301)
526.67242

>  <Cat> (301)
S7061

>  <Name> (301)
GSK126

>  <Synonyms> (301)
N/A

>  <Form> (301)
Free Base

>  <CAS> (301)
1346574-57-9

>  <URL> (301)
http://www.selleckchem.com/products/gsk126.html

>  <Target> (301)
EZH1/2,Histone Methyltransferase

$$$$
EPZ015666.cdx
csChFnd80/09152311102D

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    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> (302)
302

>  <Formula> (302)
C20H25N5O3

>  <MolWeight> (302)
383.4442

>  <Cat> (302)
S7748

>  <Name> (302)
EPZ015666

>  <Synonyms> (302)
N/A

>  <Form> (302)
Free Base

>  <CAS> (302)
1616391-65-1

>  <URL> (302)
http://www.selleckchem.com/products/epz015666.html

>  <Target> (302)
Histone Methyltransferase,PRMT

$$$$
Erlotinib free Base.cdx
csChFnd80/09152311102D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 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
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C22H23N3O4

>  <MolWeight> (303)
393.43572

>  <Cat> (303)
S7786

>  <Name> (303)
Erlotinib

>  <Synonyms> (303)
CP358774, NSC 718781

>  <Form> (303)
Free Base

>  <CAS> (303)
183321-74-6

>  <URL> (303)
http://www.selleckchem.com/products/erlotinib.html

>  <Target> (303)
Autophagy,EGFR

$$$$
CL-387785.cdx
csChFnd80/09152311102D

 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
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  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> (304)
304

>  <Formula> (304)
C18H13BrN4O

>  <MolWeight> (304)
381.22602

>  <Cat> (304)
S7557

>  <Name> (304)
CL-387785 (EKI-785)

>  <Synonyms> (304)
N/A

>  <Form> (304)
Free Base

>  <CAS> (304)
194423-06-8

>  <URL> (304)
http://www.selleckchem.com/products/cl-387785-eki-785.html

>  <Target> (304)
EGFR

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/09152311102D

 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
    7.8518    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4290    4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5653    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
  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> (305)
305

>  <Formula> (305)
C24H30ClN7O2

>  <MolWeight> (305)
483.9937

>  <Cat> (305)
S1116

>  <Name> (305)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (305)
N/A

>  <Form> (305)
Hydrochloride

>  <CAS> (305)
827022-32-2, 571190-30-2 (free base)

>  <URL> (305)
http://www.selleckchem.com/products/PD-0332991.html

>  <Target> (305)
CDK

$$$$
PF-00080665.cdx
csChFnd80/09152311102D

 40 43  0  0  0  0  0  0  0  0999 V2000
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    3.5465    4.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    5.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8862    3.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    3.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    6.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    6.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    5.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4545    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.8704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    1.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
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  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
  9 11  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 26 27  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C26H35N7O6S

>  <MolWeight> (306)
573.6644

>  <Cat> (306)
S1579

>  <Name> (306)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (306)
N/A

>  <Form> (306)
Isethionate

>  <CAS> (306)
827022-33-3, 571190-30-2(free base)

>  <URL> (306)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <Target> (306)
CDK

$$$$
Afatinib dimaleate.cdx
csChFnd80/09152311102D

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 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
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 23 25  1  0  0  0  0
 26 18  1  6  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 16 33  1  0  0  0  0
 15 34  1  0  0  0  0
 35 36  2  0  0  0  0
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 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 40 42  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C32H33ClFN5O11

>  <MolWeight> (307)
718.0827232

>  <Cat> (307)
S7810

>  <Name> (307)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (307)
N/A

>  <Form> (307)
Dimaleate

>  <CAS> (307)
850140-73-7

>  <URL> (307)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

>  <Target> (307)
Autophagy,EGFR,HER2

$$$$
VER155008.cdx
csChFnd80/09152311102D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 21  7  1  6  0  0  0
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M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C25H23Cl2N7O4

>  <MolWeight> (308)
556.40062

>  <Cat> (308)
S7751

>  <Name> (308)
VER155008

>  <Synonyms> (308)
C07

>  <Form> (308)
Free Base

>  <CAS> (308)
1134156-31-2

>  <URL> (308)
http://www.selleckchem.com/products/ver155008.html

>  <Target> (308)
Autophagy,HSP (HSP90)

$$$$
HTH-01-015.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (309)
309

>  <Formula> (309)
C26H28N8O

>  <MolWeight> (309)
468.55352

>  <Cat> (309)
S7318

>  <Name> (309)
HTH-01-015

>  <Synonyms> (309)
N/A

>  <Form> (309)
Free Base

>  <CAS> (309)
1613724-42-7

>  <URL> (309)
http://www.selleckchem.com/products/hth-01-015.html

>  <Target> (309)
AMPK

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C21H21F3IN3O2

>  <MolWeight> (310)
531.3100196

>  <Cat> (310)
S8041

>  <Name> (310)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (310)
XL518

>  <Form> (310)
Free Base

>  <CAS> (310)
934660-93-2

>  <URL> (310)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

>  <Target> (310)
Apoptosis related,MEK

$$$$
BPTES.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C24H24N6O2S3

>  <MolWeight> (311)
524.68136

>  <Cat> (311)
S7753

>  <Name> (311)
BPTES

>  <Synonyms> (311)
N/A

>  <Form> (311)
Free Base

>  <CAS> (311)
314045-39-1

>  <URL> (311)
http://www.selleckchem.com/products/bptes.html

>  <Target> (311)
Glutaminase

$$$$
PFI-4.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (312)
312

>  <Formula> (312)
C21H24N4O3

>  <MolWeight> (312)
380.44026

>  <Cat> (312)
S7906

>  <Name> (312)
PFI-4

>  <Synonyms> (312)
N/A

>  <Form> (312)
Free Base

>  <CAS> (312)
900305-37-5

>  <URL> (312)
http://www.selleckchem.com/products/pfi-4.html

>  <Target> (312)
Epigenetic Reader Domain

$$$$
FIIN-2.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (313)
313

>  <Formula> (313)
C35H38N8O4

>  <MolWeight> (313)
634.72742

>  <Cat> (313)
S7714

>  <Name> (313)
FIIN-2

>  <Synonyms> (313)
N/A

>  <Form> (313)
Free Base

>  <CAS> (313)
1633044-56-0

>  <URL> (313)
http://www.selleckchem.com/products/fiin-2.html

>  <Target> (313)
FGFR

$$$$
ORY-1001.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (314)
314

>  <Formula> (314)
C15H24Cl2N2

>  <MolWeight> (314)
303.27046

>  <Cat> (314)
S7795

>  <Name> (314)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (314)
N/A

>  <Form> (314)
Dihydrochloride

>  <CAS> (314)
1431326-61-2

>  <URL> (314)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

>  <Target> (314)
Histone Demethylase,LSD1

$$$$
Fumagillin.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (315)
315

>  <Formula> (315)
C26H34O7

>  <MolWeight> (315)
458.54396

>  <Cat> (315)
S7784

>  <Name> (315)
Fumagillin

>  <Synonyms> (315)
N/A

>  <Form> (315)
Free Base

>  <CAS> (315)
23110-15-8

>  <URL> (315)
http://www.selleckchem.com/products/fumagillin.html

>  <Target> (315)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (316)
316

>  <Formula> (316)
C24H20Cl2FN5O2

>  <MolWeight> (316)
500.3523032

>  <Cat> (316)
S7709

>  <Name> (316)
VX-11e

>  <Synonyms> (316)
VTX-11e, Vertex-11e

>  <Form> (316)
Free Base

>  <CAS> (316)
896720-20-0

>  <URL> (316)
http://www.selleckchem.com/products/vx-11e.html

>  <Target> (316)
ERK

$$$$
NVP-TNKS656.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (317)
317

>  <Formula> (317)
C27H34N4O5

>  <MolWeight> (317)
494.58266

>  <Cat> (317)
S7238

>  <Name> (317)
NVP-TNKS656

>  <Synonyms> (317)
N/A

>  <Form> (317)
Free Base

>  <CAS> (317)
1419949-20-4

>  <URL> (317)
http://www.selleckchem.com/products/nvp-tnks656.html

>  <Target> (317)
PARP

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (318)
318

>  <Formula> (318)
C21H28FN3O7

>  <MolWeight> (318)
453.4613232

>  <Cat> (318)
S8102

>  <Name> (318)
Z-VAD(OH)-FMK

>  <Synonyms> (318)
N/A

>  <Form> (318)
Free Base

>  <CAS> (318)
161401-82-7

>  <URL> (318)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

>  <Target> (318)
Caspase

$$$$
GSK2879552.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C23H30Cl2N2O2

>  <MolWeight> (319)
437.4025

>  <Cat> (319)
S7796

>  <Name> (319)
GSK2879552 2HCl

>  <Synonyms> (319)
N/A

>  <Form> (319)
Dihydrochloride

>  <CAS> (319)
1401966-69-5

>  <URL> (319)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

>  <Target> (319)
Histone Demethylase,LSD1

$$$$
CC-223.cdx
csChFnd80/09152311102D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C21H27N5O3

>  <MolWeight> (320)
397.47078

>  <Cat> (320)
S7886

>  <Name> (320)
CC-223

>  <Synonyms> (320)
N/A

>  <Form> (320)
Free Base

>  <CAS> (320)
1228013-30-6

>  <URL> (320)
http://www.selleckchem.com/products/cc-223.html

>  <Target> (320)
mTOR

$$$$
MCC950.cdx
csChFnd80/09152311102D

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CP-456773

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Free Base

>  <CAS> (321)
256373-96-3

>  <URL> (321)
http://www.selleckchem.com/products/mcc950-sodium-salt.html

>  <Target> (321)
NLRP3

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322

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C21H24ClN7O

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S7980

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VPS34-IN1

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Vps34-IN-1

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Free Base

>  <CAS> (322)
1383716-33-3

>  <URL> (322)
http://www.selleckchem.com/products/vps34-in1.html

>  <Target> (322)
Autophagy,PI3K

$$$$
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323

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C25H28N6O

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AZ6102

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AZ-6102

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Free Base

>  <CAS> (323)
1645286-75-4

>  <URL> (323)
http://www.selleckchem.com/products/az6102.html

>  <Target> (323)
PPAR

$$$$
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>  <Mol_ID> (324)
324

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C29H37ClN4O3

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>  <Name> (324)
PF-CBP1 HCL

>  <Synonyms> (324)
N/A

>  <Form> (324)
Hydrochloride

>  <URL> (324)
http://www.selleckchem.com/products/pf-cbp1.html

>  <Target> (324)
Epigenetic Reader Domain

$$$$
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N/A

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Free Base

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1420477-60-6

>  <URL> (325)
http://www.selleckchem.com/products/acalabrutinib.html

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BTK

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I-BRD9 (GSK602)

>  <Synonyms> (326)
GSK602

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Free Base

>  <CAS> (326)
1714146-59-4

>  <URL> (326)
http://www.selleckchem.com/products/i-brd9-gsk602.html

>  <Target> (326)
Epigenetic Reader Domain

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N/A

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Free Base

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472981-92-3

>  <URL> (327)
http://www.selleckchem.com/products/sb366791.html

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TRP Channel

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1393465-84-3

>  <URL> (328)
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>  <Target> (328)
Raf

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329

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>  <Synonyms> (329)
N/A

>  <Form> (329)
Free Base

>  <CAS> (329)
883065-90-5

>  <URL> (329)
http://www.selleckchem.com/products/bi-78d3.html

>  <Target> (329)
JNK

$$$$
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>  <Name> (330)
A-366

>  <Synonyms> (330)
N/A

>  <Form> (330)
Free Base

>  <CAS> (330)
1527503-11-2

>  <URL> (330)
http://www.selleckchem.com/products/a-366.html

>  <Target> (330)
G9a/GLP,Histone Methyltransferase

$$$$
GSK2292767.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (331)
331

>  <Formula> (331)
C24H28N6O5S

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S7938

>  <Name> (331)
GSK2292767

>  <Synonyms> (331)
N/A

>  <Form> (331)
Free Base

>  <CAS> (331)
1254036-66-2

>  <URL> (331)
http://www.selleckchem.com/products/gsk2292767.html

>  <Target> (331)
PI3K

$$$$
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csChFnd80/09152311102D

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332

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>  <Name> (332)
AMG 337

>  <Synonyms> (332)
N/A

>  <Form> (332)
Free Base

>  <CAS> (332)
1173699-31-4

>  <URL> (332)
http://www.selleckchem.com/products/amg-337.html

>  <Target> (332)
c-Met

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C6H15ClF2N2O3

>  <MolWeight> (333)
236.6447064

>  <Cat> (333)
S4582

>  <Name> (333)
Eflornithine hydrochloride hydrate

>  <Synonyms> (333)
Difluoromethylornithine hydrochloride hydrate

>  <Form> (333)
hydrochloride hydrate

>  <CAS> (333)
96020-91-6

>  <URL> (333)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <Target> (333)
Decarboxylase

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/09152311102D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C26H27F4N3O7

>  <MolWeight> (334)
569.5020928

>  <Cat> (334)
S7775

>  <Name> (334)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (334)
IDN-6556, PF 03491390, PF-03491390

>  <Form> (334)
Free Base

>  <CAS> (334)
254750-02-2

>  <URL> (334)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

>  <Target> (334)
Antiviral,Caspase

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/09152311102D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0995    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C24H24FN7O

>  <MolWeight> (335)
445.4920632

>  <Cat> (335)
S8292

>  <Name> (335)
Selonsertib (GS-4997)

>  <Synonyms> (335)
N/A

>  <Form> (335)
Free Base

>  <CAS> (335)
1448428-04-3

>  <URL> (335)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

>  <Target> (335)
ASK

$$$$
SIS3.cdx
csChFnd80/09152311102D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C28H28ClN3O3

>  <MolWeight> (336)
489.99322

>  <Cat> (336)
S7959

>  <Name> (336)
SIS3 HCl

>  <Synonyms> (336)
N/A

>  <Form> (336)
hydrochloride

>  <CAS> (336)
521984-48-5

>  <URL> (336)
http://www.selleckchem.com/products/sis3.html

>  <Target> (336)
TGF-beta/Smad

$$$$
KYA1797K.cdx
csChFnd80/09152311102D

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    6.2085    5.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  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    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  2  0  0  0  0
  2 13  2  0  0  0  0
  5 14  2  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (337)
337

>  <Formula> (337)
C17H11KN2O6S2

>  <MolWeight> (337)
442.50734

>  <Cat> (337)
S8327

>  <Name> (337)
KYA1797K

>  <Synonyms> (337)
N/A

>  <Form> (337)
potassium salt

>  <CAS> (337)
1956356-56-1

>  <URL> (337)
http://www.selleckchem.com/products/kya1797k.html

>  <Target> (337)
Wnt/beta-catenin

$$$$
BAY-61-3606.cdx
csChFnd80/09152311102D

 31 32  0  0  0  0  0  0  0  0999 V2000
   16.9421    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3048    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3670    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5794    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5794    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3670    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0759    8.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6835    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1141    7.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0043    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2167    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0043    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  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 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 15 20  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C20H20Cl2N6O3

>  <MolWeight> (338)
463.3172

>  <Cat> (338)
S7006

>  <Name> (338)
BAY-61-3606

>  <Synonyms> (338)
N/A

>  <Form> (338)
dihydrochloride

>  <CAS> (338)
648903-57-5

>  <URL> (338)
http://www.selleckchem.com/products/bay-61-3606.html

>  <Target> (338)
Apoptosis related,Syk

$$$$
LOXO-101.cdx
csChFnd80/09152311102D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1544    6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    6.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    5.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    6.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    3.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6495    4.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113    5.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709    6.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3584    5.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    4.8894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7262    3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    8.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    8.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    8.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    9.5018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    7.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 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 14  1  0  0  0  0
 10 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 10  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C21H24F2N6O6S

>  <MolWeight> (339)
526.5136664

>  <Cat> (339)
S7960

>  <Name> (339)
LOXO-101(sulfate)

>  <Synonyms> (339)
N/A

>  <Form> (339)
sulfate

>  <CAS> (339)
1223405-08-0

>  <URL> (339)
http://www.selleckchem.com/products/loxo-101.html

>  <Target> (339)
Apoptosis related,Trk receptor

$$$$
LLY507.cdx
csChFnd80/09152311102D

 43 48  0  0  0  0  0  0  0  0999 V2000
    4.7699    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    8.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   10.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   11.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   13.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   13.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    8.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    4.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3896    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8938    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2632    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6958    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7590    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  8 19  3  0  0  0  0
  3 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 34  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
 36 43  1  0  0  0  0
M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C36H42N6O

>  <MolWeight> (340)
574.75828

>  <Cat> (340)
S7575

>  <Name> (340)
LLY-507

>  <Synonyms> (340)
N/A

>  <Form> (340)
Free Base

>  <CAS> (340)
1793053-37-8

>  <URL> (340)
http://www.selleckchem.com/products/lly-507.html

>  <Target> (340)
Histone Methyltransferase,SMYD

$$$$
CPI-637.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (341)
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>  <Formula> (341)
C22H22N6O

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386.44968

>  <Cat> (341)
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>  <Name> (341)
CPI-637

>  <Synonyms> (341)
N/A

>  <Form> (341)
Free Base

>  <CAS> (341)
1884712-47-3

>  <URL> (341)
http://www.selleckchem.com/products/cpi-637.html

>  <Target> (341)
Epigenetic Reader Domain,Histone Acetyltransferase

$$$$
BDA-366.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (342)
342

>  <Formula> (342)
C24H29N3O4

>  <MolWeight> (342)
423.50476

>  <Cat> (342)
S7849

>  <Name> (342)
BDA-366

>  <Synonyms> (342)
N/A

>  <Form> (342)
Free Base

>  <CAS> (342)
1909226-00-1

>  <URL> (342)
http://www.selleckchem.com/products/bda-366.html

>  <Target> (342)
Bcl-2

$$$$
untitled.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (343)
343

>  <Formula> (343)
C38H47ClN4O4

>  <MolWeight> (343)
659.25718

>  <Cat> (343)
S7875

>  <Name> (343)
NVP-CGM097

>  <Synonyms> (343)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Form> (343)
Free Base

>  <CAS> (343)
1313363-54-0

>  <URL> (343)
http://www.selleckchem.com/products/nvp-cgm097.html

>  <Target> (343)
MDM2/MDMX

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/09152311102D

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    2.0923    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 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 23  1  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
 22 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
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C26H24N8O2

>  <MolWeight> (344)
480.52116

>  <Cat> (344)
S8362

>  <Name> (344)
ARRY-380 (ONT-380)

>  <Synonyms> (344)
Tucatinib

>  <Form> (344)
Free Base

>  <CAS> (344)
937263-43-9

>  <URL> (344)
http://www.selleckchem.com/products/arry-380-ont-380.html

>  <Target> (344)
EGFR,HER2

$$$$
CA-074 methyl ester.cdx
csChFnd80/09152311102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6746    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3119    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.2756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8033    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7401    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0401    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6707    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0944    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4259    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4663    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C19H31N3O6

>  <MolWeight> (345)
397.46594

>  <Cat> (345)
S7420

>  <Name> (345)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (345)
Cathepsin B Inhibitor IV

>  <Form> (345)
Free Base

>  <CAS> (345)
147859-80-1

>  <URL> (345)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

>  <Target> (345)
Cathepsin B,Cysteine Protease

$$$$
Etomoxir (Na salt).cdx
csChFnd80/09152311102D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7155    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8580    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4792    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0004    3.9467    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   13.7579    3.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C15H18ClNaO4

>  <MolWeight> (346)
320.74379

>  <Cat> (346)
S8244

>  <Name> (346)
Etomoxir (Na salt)

>  <Synonyms> (346)
N/A

>  <Form> (346)
sodium salt

>  <CAS> (346)
828934-41-4

>  <URL> (346)
http://www.selleckchem.com/products/etomoxir-na-salt.html

>  <Target> (346)
Apoptosis related,CPT,Transferase

$$$$
THZ1.cdx
csChFnd80/09152311102D

 43 45  0  0  0  0  0  0  0  0999 V2000
   19.0276   16.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6653   15.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6552   14.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0075   14.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3699   15.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3799   16.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   14.7556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7222   16.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7121   15.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498   13.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3397   12.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6920   13.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0544   14.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0644   15.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9673   10.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6050    9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3196   10.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0604   10.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4127   10.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8862   10.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8803    6.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2326    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5192    5.1261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1851    5.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4629    3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7677    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   30.5546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   30.5546    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  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
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 19  2  0  0  0  0
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 25 26  1  0  0  0  0
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 27 21  1  0  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 17  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C31H30Cl3N7O2

>  <MolWeight> (347)
638.9746

>  <Cat> (347)
S7549

>  <Name> (347)
THZ1 2HCl

>  <Synonyms> (347)
N/A

>  <Form> (347)
dihydrochloride

>  <CAS> (347)
1604810-83-4(free base)

>  <URL> (347)
http://www.selleckchem.com/products/thz1.html

>  <Target> (347)
CDK

$$$$
EPZ020411.cdx
csChFnd80/09152311102D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.2085    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3085    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0085    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3085    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0085    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4391    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4795    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6919    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   11.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286   11.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.4593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.4593    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
  3  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  6  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 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 27  1  0  0  0  0
M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C25H40Cl2N4O3

>  <MolWeight> (348)
515.5161

>  <Cat> (348)
S7820

>  <Name> (348)
EPZ020411 2HCl

>  <Synonyms> (348)
N/A

>  <Form> (348)
dihydrochloride

>  <CAS> (348)
1700663-41-7(free base)

>  <URL> (348)
http://www.selleckchem.com/products/epz020411.html

>  <Target> (348)
Histone Methyltransferase,PRMT

$$$$
1400W.cdx
csChFnd80/09152311102D

 15 13  0  0  0  0  0  0  0  0999 V2000
   16.2505    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2505    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8878    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1002    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0380    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.5611    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
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C10H17Cl2N3

>  <MolWeight> (349)
250.16808

>  <Cat> (349)
S8337

>  <Name> (349)
1400W 2HCl

>  <Synonyms> (349)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Form> (349)
dihydrochloride

>  <CAS> (349)
214358-33-5

>  <URL> (349)
http://www.selleckchem.com/products/1400w.html

>  <Target> (349)
NOS

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/09152311102D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   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
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995   10.3124    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
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C21H25N7O

>  <MolWeight> (350)
391.4695

>  <Cat> (350)
S8456

>  <Name> (350)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (350)
N/A

>  <Form> (350)
Free Base

>  <CAS> (350)
1383716-46-8

>  <URL> (350)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

>  <Target> (350)
PI3K

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/09152311102D

 26 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6356    1.3566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  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  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C14H17Cl2N5O4S

>  <MolWeight> (351)
422.28688

>  <Cat> (351)
S8457

>  <Name> (351)
UK-371804 HCl

>  <Synonyms> (351)
UK-371804 HCl

>  <Form> (351)
hydrochloride

>  <CAS> (351)
256476-36-5

>  <URL> (351)
http://www.selleckchem.com/products/uk-371804-hcl.html

>  <Target> (351)
Serine Protease

$$$$
Thiomyristoyl.cdx
csChFnd80/09152311102D

 41 42  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 23 14  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C34H51N3O3S

>  <MolWeight> (352)
581.85204

>  <Cat> (352)
S8245

>  <Name> (352)
Thiomyristoyl

>  <Synonyms> (352)
TM

>  <Form> (352)
Free Base

>  <CAS> (352)
1429749-41-6

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

>  <Target> (352)
Sirtuin

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/09152311102D

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ASP8273 (Naquotinib)

>  <Synonyms> (353)
N/A

>  <Form> (353)
Free Base

>  <CAS> (353)
1448232-80-1

>  <URL> (353)
http://www.selleckchem.com/products/naquotinib-asp8273.html

>  <Target> (353)
EGFR

$$$$
LDC4297 (LDC044297).cdx
csChFnd80/09152311102D

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354

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N/A

>  <Form> (354)
Free Base

>  <CAS> (354)
1453834-21-3

>  <URL> (354)
http://www.selleckchem.com/products/ldc4297-ldc044297.html

>  <Target> (354)
CDK

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/09152311102D

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>  <Mol_ID> (355)
355

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>  <Name> (355)
ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (355)
N/A

>  <Form> (355)
hydrochloride

>  <CAS> (355)
1439901-97-9

>  <URL> (355)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

>  <Target> (355)
BTK

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/09152311102D

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    3.9348    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    1.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    1.3976    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
  3  8  1  0  0  0  0
  4  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
 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
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 11 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
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 26 27  1  0  0  0  0
 27 22  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C22H19F2N3O4S

>  <MolWeight> (356)
459.4657664

>  <Cat> (356)
S8400

>  <Name> (356)
ABBV-075 (Mivebresib)

>  <Synonyms> (356)
N/A

>  <Form> (356)
Free Base

>  <CAS> (356)
1445993-26-9

>  <URL> (356)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

>  <Target> (356)
Apoptosis related,Epigenetic Reader Domain

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/09152311102D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7792    6.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8792    5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887    3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    4.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8890    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6948    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892    1.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6777    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 11  7  1  1  0  0  0
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 10 18  1  0  0  0  0
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 22 26  1  0  0  0  0
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  3 35  1  0  0  0  0
M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C26H31ClN6O2

>  <MolWeight> (357)
495.01634

>  <Cat> (357)
S7824

>  <Name> (357)
Nazartinib (EGF816, NVS-816)

>  <Synonyms> (357)
N/A

>  <Form> (357)
Free Base

>  <CAS> (357)
1508250-71-2

>  <URL> (357)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

>  <Target> (357)
EGFR

$$$$
PD-166866.cdx
csChFnd80/09152311102D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C20H24N6O3

>  <MolWeight> (358)
396.44296

>  <Cat> (358)
S8493

>  <Name> (358)
PD-166866

>  <Synonyms> (358)
N/A

>  <Form> (358)
Free Base

>  <CAS> (358)
192705-79-6

>  <URL> (358)
http://www.selleckchem.com/products/pd-166866.html

>  <Target> (358)
FGFR

$$$$
BLU-554.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C24H24Cl2N4O4

>  <MolWeight> (359)
503.37776

>  <Cat> (359)
S8503

>  <Name> (359)
BLU-554

>  <Synonyms> (359)
N/A

>  <Form> (359)
Free Base

>  <CAS> (359)
1707289-21-1

>  <URL> (359)
http://www.selleckchem.com/products/blu-554.html

>  <Target> (359)
FGFR

$$$$
NMS-P118.cdx
csChFnd80/09152311102D

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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C16H20ClF3N4O4

>  <MolWeight> (364)
424.8026096

>  <Cat> (364)
S8141

>  <Name> (364)
Cl-amidine

>  <Synonyms> (364)
N/A

>  <Form> (364)
trifluoroacetate

>  <CAS> (364)
1043444-18-3

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

>  <Target> (364)
Apoptosis related,Immunology & Inflammation related,PAD

$$$$
ARS-853.cdx
csChFnd80/09152311102D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6991    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6891    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  9  1  0  0  0  0
M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C22H29ClN4O3

>  <MolWeight> (365)
432.94366

>  <Cat> (365)
S8156

>  <Name> (365)
ARS-853 (ARS853)

>  <Synonyms> (365)
N/A

>  <Form> (365)
free base

>  <CAS> (365)
1629268-00-3

>  <URL> (365)
http://www.selleckchem.com/products/ars-853.html

>  <Target> (365)
Apoptosis related,Ras

$$$$
A-196.cdx
csChFnd80/09152311102D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   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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    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    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
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 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 14  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 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C18H16Cl2N4

>  <MolWeight> (366)
359.25244

>  <Cat> (366)
S7983

>  <Name> (366)
S7983
S7983
A-196

>  <Synonyms> (366)
N/A

>  <Form> (366)
free base

>  <CAS> (366)
1982372-88-2

>  <URL> (366)
http://www.selleckchem.com/products/a-196.html

>  <Target> (366)
Histone Methyltransferase,SETD

$$$$
SGC2085.cdx
csChFnd80/09152311102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
  4 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
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C19H24N2O2

>  <MolWeight> (367)
312.40606

>  <Cat> (367)
S8340

>  <Name> (367)
SGC2085

>  <Synonyms> (367)
N/A

>  <Form> (367)
free base

>  <CAS> (367)
1821908-48-8

>  <URL> (367)
http://www.selleckchem.com/products/sgc2085.html

>  <Target> (367)
Histone Methyltransferase,PRMT

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/09152311102D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.3668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.1668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0622    4.7668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    4.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7904    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2185    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9185    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9  4  1  6  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
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 12 16  1  1  0  0  0
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 17 18  1  0  0  0  0
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 24 26  2  0  0  0  0
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M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C17H20F2N4O3S

>  <MolWeight> (368)
398.4275064

>  <Cat> (368)
S8565

>  <Name> (368)
Omarigliptin (MK-3102)

>  <Synonyms> (368)
N/A

>  <Form> (368)
free base
free base

>  <CAS> (368)
1226781-44-7

>  <URL> (368)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

>  <Target> (368)
DPP

$$$$
INF39.cdx
csChFnd80/09152311102D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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>  <Form> (369)
free base

>  <CAS> (369)
866028-26-4

>  <URL> (369)
http://www.selleckchem.com/products/inf39.html

>  <Target> (369)
NLRP3

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N/A

>  <CAS> (370)
1693758-51-8

>  <URL> (370)
http://www.selleckchem.com/products/ipi-549.html

>  <Target> (370)
PI3K

$$$$
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8-OH-DPAT (8-Hydroxy-DPAT)

>  <Synonyms> (371)
N/A

>  <Form> (371)
free base

>  <CAS> (371)
1693758-51-8

>  <URL> (371)
http://www.selleckchem.com/products/8-oh-dpat-8-hydroxy-dpat.html

>  <Target> (371)
5-HT Receptor

$$$$
FX1.cdx
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FX1

>  <Synonyms> (372)
N/A

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free base

>  <CAS> (372)
1426138-42-2

>  <URL> (372)
http://www.selleckchem.com/products/fx1.html

>  <Target> (372)
Apoptosis related,Bcl-6

$$$$
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>  <Name> (373)
Tofogliflozin(CSG 452)

>  <Synonyms> (373)
N/A

>  <Form> (373)
hydrate 

>  <CAS> (373)
1201913-82-7

>  <URL> (373)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

>  <Target> (373)
SGLT

$$$$
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csChFnd80/09152311102D

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M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C19H17N3O2S2

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383.48718

>  <Cat> (374)
S8465

>  <Name> (374)
GSK'872 (GSK2399872A)

>  <Synonyms> (374)
N/A

>  <Form> (374)
Free base

>  <CAS> (374)
1346546-69-7

>  <URL> (374)
http://www.selleckchem.com/products/GSK872-GSK2399872A.html

>  <Target> (374)
RIP kinase

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/09152311102D

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375

>  <Formula> (375)
C19H17N5O3

>  <MolWeight> (375)
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>  <Cat> (375)
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>  <Name> (375)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (375)
N/A

>  <Form> (375)
Free base

>  <CAS> (375)
1268454-23-4

>  <URL> (375)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

>  <Target> (375)
PI3K

$$$$
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>  <Mol_ID> (376)
376

>  <Formula> (376)
C26H30Cl2N6O4

>  <MolWeight> (376)
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>  <Cat> (376)
S8578

>  <Name> (376)
PRN1371

>  <Synonyms> (376)
N/A

>  <Form> (376)
free base

>  <CAS> (376)
1802929-43-6

>  <URL> (376)
http://www.selleckchem.com/products/prn1371.html

>  <Target> (376)
CSF-1R,FGFR

$$$$
NCT-503.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (377)
377

>  <Formula> (377)
C20H23F3N4S

>  <MolWeight> (377)
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>  <Cat> (377)
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>  <Name> (377)
NCT-503

>  <Synonyms> (377)
N/A

>  <Form> (377)
free base

>  <CAS> (377)
1916571-90-8

>  <URL> (377)
http://www.selleckchem.com/products/nct-503.html

>  <Target> (377)
Dehydrogenase

$$$$
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M  END
>  <Mol_ID> (378)
378

>  <Formula> (378)
C21H21FO5S

>  <MolWeight> (378)
404.4518432

>  <Cat> (378)
S8637

>  <Name> (378)
Ipragliflozin (ASP1941)

>  <Synonyms> (378)
N/A

>  <Form> (378)
free base

>  <CAS> (378)
761423-87-4

>  <URL> (378)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

>  <Target> (378)
SGLT

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (379)
379

>  <Formula> (379)
C20H14ClN3O2

>  <MolWeight> (379)
363.79706

>  <Cat> (379)
S8632

>  <Name> (379)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (379)
N/A

>  <Form> (379)
free base

>  <CAS> (379)
516480-79-8

>  <URL> (379)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

>  <Target> (379)
Apoptosis related,Chk

$$$$
LY3214996.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (380)
380

>  <Formula> (380)
C22H27N7O2S

>  <MolWeight> (380)
453.56048

>  <Cat> (380)
S8534

>  <Name> (380)
LY3214996

>  <Synonyms> (380)
N/A

>  <Form> (380)
free base

>  <CAS> (380)
1951483-29-6

>  <URL> (380)
http://www.selleckchem.com/products/ly3214996.html

>  <Target> (380)
ERK

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C12H8ClI

>  <MolWeight> (381)
314.54939

>  <Cat> (381)
S8639

>  <Name> (381)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (381)
N/A

>  <Form> (381)
chloride

>  <CAS> (381)
4673-26-1

>  <URL> (381)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

>  <Target> (381)
NADPH-oxidase,NOS,ROS,TRP Channel

$$$$
GNF-6231.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (382)
382

>  <Formula> (382)
C24H25FN6O2

>  <MolWeight> (382)
448.4927032

>  <Cat> (382)
S8644

>  <Name> (382)
GNF-6231

>  <Synonyms> (382)
N/A

>  <Form> (382)
free base

>  <CAS> (382)
1243245-18-2

>  <URL> (382)
http://www.selleckchem.com/products/gnf-6231.html

>  <Target> (382)
PORCN

$$$$
ACY-738.cdx
csChFnd80/09152311102D

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PRMT

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1425043-73-7

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http://www.selleckchem.com/products/ipi-3063.html

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>  <URL> (389)
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JAK

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1481677-78-4

>  <URL> (390)
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>  <Target> (390)
G9a/GLP,Histone Methyltransferase

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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C16H20Cl3N5

>  <MolWeight> (391)
388.7225

>  <Cat> (391)
S8278

>  <Name> (391)
SHP099 hydrochloride

>  <Synonyms> (391)
N/A

>  <Form> (391)
hydrochloride 

>  <CAS> (391)
1801747-42-1(free base)

>  <URL> (391)
http://selleckchem.com/products/shp099-dihydrochloride.html

>  <Target> (391)
phosphatase

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/09152311102D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   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
    0.0000    1.4000    0.0000 O   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
    4.8497    1.4000    0.0000 O   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
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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9147    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    5.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5393    4.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    2.2362    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
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  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
  6  8  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  1  0  0  0
  8  9  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C22H26FN5O6

>  <MolWeight> (392)
475.4701432

>  <Cat> (392)
S5063

>  <Name> (392)
Trelagliptin succinate

>  <Synonyms> (392)
N/A

>  <Form> (392)
succinate

>  <CAS> (392)
1029877-94-8

>  <URL> (392)
http://selleckchem.com/products/trelagliptin-succinate.html

>  <Target> (392)
DPP

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/09152311102D

 36 37  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8065    5.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  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  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
 15 10  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  6  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C23H38N6O6S

>  <MolWeight> (393)
526.64942

>  <Cat> (393)
S5074

>  <Name> (393)
Argatroban Monohydrate

>  <Synonyms> (393)
Argatroban hydrate, Argipidine

>  <CAS> (393)
141396-28-3

>  <URL> (393)
http://selleckchem.com/products/argatroban-monohydrate.html

>  <Target> (393)
Thrombin

$$$$
S5079 Sitagliptin.cdx
csChFnd80/09152311102D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4915    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    3.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    3.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5345    4.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253    4.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    6.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    6.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    5.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3819    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2640    1.7725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6093    0.8821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
 12  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 20  8  2  0  0  0  0
 21 10  1  0  0  0  0
 11 19  1  0  0  0  0
 14 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 25 14  1  0  0  0  0
 15 16  1  0  0  0  0
 26 15  1  0  0  0  0
 16 17  2  0  0  0  0
 27 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  1  0  0  0
M  END
>  <Mol_ID> (394)
394

>  <Formula> (394)
C16H15F6N5O

>  <MolWeight> (394)
407.3136192

>  <Cat> (394)
S5079

>  <Name> (394)
Sitagliptin

>  <Synonyms> (394)
MK-0431

>  <Form> (394)
free base

>  <CAS> (394)
486460-32-6

>  <URL> (394)
http://selleckchem.com/products/sitagliptin.html

>  <Target> (394)
DPP

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/09152311102D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9401    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255    2.3595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684    2.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1360    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8846    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3145    8.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    9.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   10.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9875    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2454    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4066    2.3775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0520    4.3888    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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  1  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 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
  4 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
M  END
>  <Mol_ID> (395)
395

>  <Formula> (395)
C18H13BrN2O4S2

>  <MolWeight> (395)
465.34082

>  <Cat> (395)
S8652

>  <Name> (395)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (395)
N/A

>  <CAS> (395)
432001-69-9

>  <URL> (395)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

>  <Target> (395)
E3 Ligase 

$$$$
Tenalisib (RP6530).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (396)
396

>  <Formula> (396)
C23H18FN5O2

>  <MolWeight> (396)
415.4197232

>  <Cat> (396)
S8672

>  <Name> (396)
Tenalisib (RP6530)

>  <Synonyms> (396)
N/A

>  <Form> (396)
free base

>  <CAS> (396)
1639417-53-0

>  <URL> (396)
http://selleckchem.com/products/tenalisib-rp6530.html

>  <Target> (396)
PI3K

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (397)
397

>  <Formula> (397)
C20H20FKN6O5

>  <MolWeight> (397)
482.5067032

>  <Cat> (397)
S5245

>  <Name> (397)
Raltegravir potassium

>  <Synonyms> (397)
N/A

>  <Form> (397)
potassium salt

>  <CAS> (397)
871038-72-1

>  <URL> (397)
http://selleckchem.com/products/raltegravir-potassium.html

>  <Target> (397)
Integrase

$$$$
Cu-CPT22.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (398)
398

>  <Formula> (398)
C19H22O7

>  <MolWeight> (398)
362.37378

>  <Cat> (398)
S8677

>  <Name> (398)
Cu-CPT22

>  <Synonyms> (398)
N/A

>  <Form> (398)
free base

>  <CAS> (398)
1416324-85-0

>  <URL> (398)
http://selleckchem.com/products/cu-cpt22.html

>  <Target> (398)
TLR

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/09152311102D

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>  <Mol_ID> (399)
399

>  <Formula> (399)
C26H27N3O5S

>  <MolWeight> (399)
493.57468

>  <Cat> (399)
S5402

>  <Synonyms> (399)
N/A

>  <Form> (399)
free base

>  <CAS> (399)
1132935-63-7

>  <URL> (399)
http://selleckchem.com/products/dasabuvir-abt-333.html

>  <Target> (399)
HCV Protease

$$$$
AZD1390.cdx
csChFnd80/09152311102D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (400)
400

>  <Formula> (400)
C27H32FN5O2

>  <MolWeight> (400)
477.5736832

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S8680

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AZD1390

>  <Synonyms> (400)
N/A

>  <Form> (400)
free base

>  <CAS> (400)
2089288-03-7

>  <URL> (400)
http://selleckchem.com/products/azd1390.html

>  <Target> (400)
ATM/ATR

$$$$
GSK'963.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (401)
401

>  <Formula> (401)
C14H18N2O

>  <MolWeight> (401)
230.30552

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S8642

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GSK'963

>  <Synonyms> (401)
N/A

>  <Form> (401)
free base

>  <CAS> (401)
2049868-46-2

>  <URL> (401)
http://selleckchem.com/products/gsk963.html

>  <Target> (401)
RIP kinase

$$$$
bpV (HOpic).cdx
csChFnd80/09152311102D

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>  <Mol_ID> (402)
402

>  <Formula> (402)
C6H4K2NO8V

>  <MolWeight> (402)
347.23596

>  <Cat> (402)
S8651

>  <Name> (402)
bpV (HOpic)

>  <Synonyms> (402)
Bisperoxovanadium(HOpic)

>  <Form> (402)
potassium 

>  <CAS> (402)
722494-26-0

>  <URL> (402)
http://selleckchem.com/products/bpv-hopic.html

>  <Target> (402)
PTEN

$$$$
FGF401.cdx
csChFnd80/09152311102D

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>  <Mol_ID> (403)
403

>  <Formula> (403)
C25H30N8O4

>  <MolWeight> (403)
506.5569

>  <Cat> (403)
S8548

>  <Name> (403)
FGF401

>  <Synonyms> (403)
N/A

>  <Form> (403)
free base

>  <CAS> (403)
1708971-55-4

>  <URL> (403)
http://selleckchem.com/products/fgf401.html

>  <Target> (403)
FGFR

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (404)
404

>  <Formula> (404)
C24H24F3N5O5S3

>  <MolWeight> (404)
615.6680696

>  <Cat> (404)
S5069

>  <Name> (404)
Dabrafenib Mesylate

>  <Synonyms> (404)
GSK2118436 Mesylate

>  <Form> (404)
mesylate

>  <CAS> (404)
1195768-06-9

>  <URL> (404)
http://selleckchem.com/products/dabrafenib-mesylate.html

>  <Target> (404)
Raf

$$$$
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csChFnd80/09152311102D

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M  END
>  <Mol_ID> (405)
405

>  <Formula> (405)
C24H35ClO9

>  <MolWeight> (405)
502.9823

>  <Cat> (405)
S5566

>  <Name> (405)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (405)
N/A

>  <Form> (405)
monohydrate

>  <CAS> (405)
960404-48-2

>  <URL> (405)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

>  <Target> (405)
SGLT

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (406)
406

>  <Formula> (406)
C22H25ClO7

>  <MolWeight> (406)
436.8827

>  <Cat> (406)
S5413

>  <Name> (406)
Ertugliflozin

>  <Synonyms> (406)
PF-04971729?

>  <Form> (406)
free base

>  <CAS> (406)
1210344-57-2

>  <URL> (406)
http://selleckchem.com/products/.html

>  <Target> (406)
SGLT

$$$$
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csChFnd80/09152311102D

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>  <Mol_ID> (407)
407

>  <Formula> (407)
C24H24ClFN2O

>  <MolWeight> (407)
410.9115632

>  <Cat> (407)
S8629

>  <Synonyms> (407)
N/A

>  <Form> (407)
free base

>  <CAS> (407)
1923833-60-6

>  <URL> (407)
http://selleckchem.com/products/.html

>  <Target> (407)
IDO/TDO

$$$$
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csChFnd80/09152311102D

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M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C16H16F3N7O

>  <MolWeight> (408)
379.3397496

>  <Cat> (408)
S8253

>  <Name> (408)
CCT245737 

>  <Synonyms> (408)
N/A

>  <Form> (408)
free base

>  <CAS> (408)
1489389-18-5

>  <URL> (408)
http://www.selleckchem.com/products/cct245737.html

>  <Target> (408)
Chk

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C25H40ClN3O8

>  <MolWeight> (409)
546.0534

>  <Cat> (409)
S5540

>  <Name> (409)
Landiolol hydrochloride

>  <Synonyms> (409)
N/A

>  <Form> (409)
hydrochloride 

>  <CAS> (409)
144481-98-1

>  <URL> (409)
http://selleckchem.com/products/.html

>  <Target> (409)
Adrenergic Receptor

$$$$
S5623 Bedaquiline.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C32H31BrN2O2

>  <MolWeight> (410)
555.50474

>  <Cat> (410)
S5623

>  <Name> (410)
Bedaquiline

>  <Synonyms> (410)
TMC207; R207910

>  <Form> (410)
free base

>  <CAS> (410)
843663-66-1

>  <URL> (410)
http://selleckchem.com/products/.html

>  <Target> (410)
ATPase

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C30H34N8O3

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1903008-80-9

>  <Target> (411)
EGFR

$$$$
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csChFnd80/09152311102D

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4-Hydroxyquinazoline

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free base

>  <CAS> (412)
491-36-1

>  <Target> (412)
PARP

$$$$

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413

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>  <Name> (413)
BRL-50481

>  <Synonyms> (413)
N/A

>  <Form> (413)
Free Base

>  <CAS> (413)
433695-36-4

>  <URL> (413)
http://www.selleckchem.com/products/brl-50481.html

>  <Target> (413)
PDE

$$$$

csChFnd80/09152311102D

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414

>  <Formula> (414)
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907.0466864

>  <Cat> (414)
S5901

>  <Name> (414)
Canagliflozin hemihydrate

>  <Synonyms> (414)
N/A

>  <Form> (414)
hemihydrate

>  <CAS> (414)
928672-86-0

>  <URL> (414)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

>  <Target> (414)
SGLT

$$$$

csChFnd80/09152311102D

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415

>  <Formula> (415)
C16H15N3O3

>  <MolWeight> (415)
297.3086

>  <Cat> (415)
S5903

>  <Name> (415)
JANEX-1

>  <Synonyms> (415)
WHI-P131

>  <Form> (415)
Free Base

>  <CAS> (415)
202475-60-3

>  <URL> (415)
http://www.selleckchem.com/products/janex-1.html

>  <Target> (415)
JAK

$$$$

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  1  6  1  0  0  0  0
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 10 11  2  0  0  0  0
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  4 10  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  3  0  0  0  0
 23 27  1  6  0  0  0
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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C19H25N7O2

>  <MolWeight> (416)
383.4475

>  <Cat> (416)
S5909

>  <Name> (416)
Anagliptin

>  <Synonyms> (416)
N/A

>  <Form> (416)
Free Base

>  <CAS> (416)
739366-20-2

>  <URL> (416)
http://www.selleckchem.com/products/anagliptin.html

>  <Target> (416)
DPP

$$$$

csChFnd80/09152311102D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  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
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 19 21  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C22H26N4O3

>  <MolWeight> (417)
394.46684

>  <Cat> (417)
S5916

>  <Name> (417)
GSK 5959

>  <Synonyms> (417)
N/A

>  <Form> (417)
Free Base

>  <CAS> (417)
901245-65-6

>  <URL> (417)
http://www.selleckchem.com/products/gsk-5959.html

>  <Target> (417)
Epigenetic Reader Domain

$$$$

csChFnd80/09152311102D

 21 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
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  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C17H27Cl2NO

>  <MolWeight> (418)
332.30838

>  <Cat> (418)
S5926

>  <Name> (418)
Pitolisant hydrochloride

>  <Synonyms> (418)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Form> (418)
hydrochloride

>  <CAS> (418)
903576-44-3

>  <URL> (418)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

>  <Target> (418)
Histamine Receptor

$$$$

csChFnd80/09152311102D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C13H15N3O2S

>  <MolWeight> (419)
277.3421

>  <Cat> (419)
S5933

>  <Name> (419)
K 858

>  <Synonyms> (419)
N/A

>  <Form> (419)
Free Base

>  <CAS> (419)
72926-24-0

>  <URL> (419)
http://www.selleckchem.com/products/k858.html

>  <Target> (419)
Kinesin

$$$$

csChFnd80/09152311102D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 26 30  1  0  0  0  0
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 16 17  1  0  0  0  0
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 20 31  1  6  0  0  0
M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C25H32N2O4

>  <MolWeight> (420)
424.53258

>  <Cat> (420)
S5935

>  <Name> (420)
Alvimopan

>  <Synonyms> (420)
LY 246736, ADL 8-2698

>  <Form> (420)
Free Base

>  <CAS> (420)
156053-89-3

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

>  <Target> (420)
Opioid Receptor

$$$$

csChFnd80/09152311102D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  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 23  1  0  0  0  0
 23 17  1  0  0  0  0
 11 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 11  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (421)
421

>  <Formula> (421)
C24H28N4O3

>  <MolWeight> (421)
420.50412

>  <Cat> (421)
S8556

>  <Name> (421)
AZ31

>  <Synonyms> (421)
N/A

>  <Form> (421)
Free Base

>  <CAS> (421)
2088113-98-6

>  <URL> (421)
http://www.selleckchem.com/products/az31.html

>  <Target> (421)
ATM/ATR

$$$$

csChFnd80/09152311102D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3668    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    4.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349    4.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6825    1.6880    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  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
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 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
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  1 20  1  1  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C16H15FN4O

>  <MolWeight> (422)
298.3149032

>  <Cat> (422)
S8592

>  <Name> (422)
Pamiparib (BGB-290)

>  <Synonyms> (422)
N/A

>  <Form> (422)
Free Base

>  <CAS> (422)
1446261-44-4

>  <URL> (422)
http://www.selleckchem.com/products/bgb-290.html

>  <Target> (422)
PARP

$$$$

csChFnd80/09152311102D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C13H12ClN3O2

>  <MolWeight> (423)
277.70628

>  <Cat> (423)
S8641

>  <Name> (423)
Nec-1s (7-Cl-O-Nec1)

>  <Synonyms> (423)
Necrostatin-1 stable

>  <Form> (423)
Free Base

>  <CAS> (423)
852391-15-2

>  <URL> (423)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

>  <Target> (423)
RIP kinase

$$$$

csChFnd80/09152311102D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.8000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   13.8492    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    1.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 23 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C18H18FN5O2S

>  <MolWeight> (424)
387.4312232

>  <Cat> (424)
S8727

>  <Name> (424)
Atuveciclib (BAY-1143572)

>  <Synonyms> (424)
N/A

>  <Form> (424)
Free Base

>  <CAS> (424)
1414943-88-6

>  <URL> (424)
http://www.selleckchem.com/products/atuveciclib-bay-1143572.html

>  <Target> (424)
CDK

$$$$

csChFnd80/09152311102D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
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 21 18  1  0  0  0  0
 15 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
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C26H26FN7O2

>  <MolWeight> (425)
487.5287432

>  <Cat> (425)
S8741

>  <Name> (425)
Avitinib (AC0010)

>  <Synonyms> (425)
N/A

>  <Form> (425)
Free Base

>  <CAS> (425)
1557267-42-1

>  <URL> (425)
http://www.selleckchem.com/products/avitinib-ac0010.html

>  <Target> (425)
BTK,EGFR

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (426)
426

>  <Formula> (426)
C25H25F3N4O4

>  <MolWeight> (426)
502.4856096

>  <Cat> (426)
S8745

>  <Name> (426)
LXH254

>  <Synonyms> (426)
N/A

>  <Form> (426)
Free Base

>  <CAS> (426)
1800398-38-2

>  <URL> (426)
http://www.selleckchem.com/products/lxh254.html

>  <Target> (426)
Raf

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (427)
427

>  <Formula> (427)
C43H42N4O6

>  <MolWeight> (427)
710.81678

>  <Cat> (427)
S8759

>  <Name> (427)
S55746 (S 055746,BCL201)

>  <Synonyms> (427)
N/A

>  <Form> (427)
Free Base

>  <CAS> (427)
1448584-12-0

>  <URL> (427)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

>  <Target> (427)
Bcl-2

$$$$
S5701 Alvimopan dihydrate.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (428)
428

>  <Formula> (428)
C25H36N2O6

>  <MolWeight> (428)
460.56314

>  <Cat> (428)
S5701

>  <Name> (428)
Alvimopan dihydrate

>  <Form> (428)
free base

>  <CAS> (428)
170098-38-1 

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

>  <Target> (428)
Opioid Receptor

$$$$
S9500 Valbenazine tosylate.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (429)
429

>  <Formula> (429)
C38H54N2O10S2

>  <MolWeight> (429)
762.97276

>  <Cat> (429)
S9500

>  <Name> (429)
Valbenazine tosylate

>  <Form> (429)
free base

>  <CAS> (429)
1639208-54-0

>  <Target> (429)
VMAT

$$$$
GI254023X.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C21H33N3O4

>  <MolWeight> (430)
391.50442

>  <Cat> (430)
S8660

>  <Name> (430)
GI254023X

>  <Synonyms> (430)
GI 4023

>  <Form> (430)
free base

>  <CAS> (430)
260264-93-5

>  <URL> (430)
http://selleckchem.com/products/gi254023x.html

>  <Target> (430)
Immunology & Inflammation related

$$$$
S5476 Rolapitant.cdx
csChFnd80/09152311102D

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M  END
>  <Mol_ID> (431)
431

>  <Formula> (431)
C25H26F6N2O2

>  <MolWeight> (431)
500.4765592

>  <Cat> (431)
S5476

>  <Name> (431)
Rolapitant

>  <CAS> (431)
552292-08-7

>  <URL> (431)
https://www.selleckchem.com/products/rolapitant.html

>  <Target> (431)
Neurokinin Receptor

$$$$
S5667 Fruquintinib.cdx
csChFnd80/09152311102D

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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6  4  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  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
 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 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
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 15 19  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (432)
432

>  <Formula> (432)
C21H19N3O5

>  <MolWeight> (432)
393.39266

>  <Cat> (432)
S5667

>  <Name> (432)
Fruquintinib

>  <CAS> (432)
1194506-26-7

>  <URL> (432)
https://www.selleckchem.com/products/fruquintinib.html

>  <Target> (432)
VEGFR

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/09152311102D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  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 12  1  0  0  0  0
 15 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
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (433)
433

>  <Formula> (433)
C20H21N3O2

>  <MolWeight> (433)
335.39964

>  <Cat> (433)
S8049

>  <Name> (433)
Tubastatin A

>  <CAS> (433)
1252003-15-8

>  <URL> (433)
https://www.selleckchem.com/products/tubastatin-a.html

>  <Target> (433)
Apoptosis related,Autophagy,HDAC

$$$$

csChFnd80/09152311102D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 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
  9 18  2  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 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C29H37N7O5S

>  <MolWeight> (434)
595.71298

>  <Cat> (434)
S5078

>  <Name> (434)
Osimertinib mesylate

>  <Synonyms> (434)
AZD9291 mesylate

>  <Form> (434)
mesylate

>  <CAS> (434)
1421373-66-1

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

>  <Target> (434)
EGFR

$$$$

csChFnd80/09152311102D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
    4.7699    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    5.0229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602    7.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3961    9.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5750   11.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469   11.0531    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 19 20  1  0  0  0  0
 17 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
M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C16H16N4O2S2

>  <MolWeight> (435)
360.45384

>  <Cat> (435)
S5696

>  <Name> (435)
JNJ0966

>  <Synonyms> (435)
N/A

>  <Form> (435)
Free Base

>  <CAS> (435)
315705-75-0

>  <URL> (435)
http://www.selleckchem.com/products/jnj0966.html

>  <Target> (435)
MMP

$$$$

csChFnd80/09152311102D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4224    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.5864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4224    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7500    3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C12H13N

>  <MolWeight> (436)
171.23832

>  <Cat> (436)
S5795

>  <Name> (436)
Rasagiline

>  <Synonyms> (436)
TVP-1012

>  <Form> (436)
Free Base

>  <CAS> (436)
136236-51-6

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

>  <Target> (436)
MAO

$$$$

csChFnd80/09152311102D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    7.1026    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C21H16FN7O

>  <MolWeight> (437)
401.3964432

>  <Cat> (437)
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>  <Name> (437)
acalisib (GS-9820)

>  <Synonyms> (437)
CAL-120

>  <Form> (437)
Free Base

>  <CAS> (437)
870281-34-8

>  <URL> (437)
http://www.selleckchem.com/products/acalisib-gs-9820.html

>  <Target> (437)
PI3K

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (438)
438

>  <Formula> (438)
C25H29N3O3

>  <MolWeight> (438)
419.51606

>  <Cat> (438)
S5819

>  <Name> (438)
MRE-269(ACT-333679) 

>  <Synonyms> (438)
N/A

>  <Form> (438)
Free Base

>  <CAS> (438)
475085-57-5

>  <URL> (438)
http://www.selleckchem.com/products/mre-269-act-333679.html

>  <Target> (438)
Prostaglandin Receptor

$$$$

csChFnd80/09152311102D

 32 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (439)
439

>  <Formula> (439)
C24H29N5O3

>  <MolWeight> (439)
435.51876

>  <Cat> (439)
S8772

>  <Name> (439)
LY 3200882 

>  <Synonyms> (439)
N/A

>  <Form> (439)
Free Base

>  <CAS> (439)
1898283-02-7

>  <URL> (439)
http://www.selleckchem.com/products/ly3200882.html

>  <Target> (439)
TGF-beta/Smad

$$$$

csChFnd80/09152311102D

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>  <Mol_ID> (440)
440

>  <Formula> (440)
C18H13F2N3O3S

>  <MolWeight> (440)
389.3759264

>  <Cat> (440)
S8776

>  <Name> (440)
WM-1119

>  <Synonyms> (440)
N/A

>  <Form> (440)
Free Base

>  <CAS> (440)
2055397-28-7

>  <URL> (440)
http://www.selleckchem.com/products/wm-1119.html

>  <Target> (440)
Histone Acetyltransferase

$$$$

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M  END
>  <Mol_ID> (441)
441

>  <Formula> (441)
C25H27N5O2

>  <MolWeight> (441)
429.51418

>  <Cat> (441)
S8777

>  <Name> (441)
Evobrutinib

>  <Synonyms> (441)
M-2951, MSC-2364447C

>  <Form> (441)
Free Base

>  <CAS> (441)
1415823-73-2

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

>  <Target> (441)
BTK

$$$$

csChFnd80/09152311102D

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 13 15  2  0  0  0  0
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 15 20  1  0  0  0  0
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M  END
>  <Mol_ID> (442)
442

>  <Formula> (442)
C22H21F3N6O2

>  <MolWeight> (442)
458.4363496

>  <Cat> (442)
S8801

>  <Name> (442)
CC-90003

>  <Synonyms> (442)
N/A

>  <Form> (442)
Free Base

>  <CAS> (442)
1621999-82-3

>  <URL> (442)
http://www.selleckchem.com/products/cc-90003.html

>  <Target> (442)
ERK

$$$$

csChFnd80/09152311102D

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 13  8  2  0  0  0  0
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M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C17H13ClN2O3

>  <MolWeight> (443)
328.74972

>  <Cat> (443)
S8813

>  <Name> (443)
LIT-927

>  <Synonyms> (443)
N/A

>  <Form> (443)
Free Base

>  <CAS> (443)
2172879-52-4

>  <URL> (443)
http://www.selleckchem.com/products/lit-927.html

>  <Target> (443)
CXCR

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C25H23FN8O2S2

>  <MolWeight> (444)
550.6309232

>  <Cat> (444)
S7564

>  <Name> (444)
SAR125844

>  <Synonyms> (444)
N/A

>  <Form> (444)
free base

>  <CAS> (444)
1116743-46-4

>  <URL> (444)
http://www.selleck.cn/products/sar125844.html

>  <Target> (444)
c-Met

$$$$

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free base

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1799711-21-9

>  <URL> (445)
http://www.selleck.cn/products/bet1.html

>  <Target> (445)
Epigenetic Reader Domain,PROTAC

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>  <Synonyms> (446)
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>  <Form> (446)
free base

>  <CAS> (446)
2226735-55-1

>  <URL> (446)
http://www.selleck.cn/products/gsk547.html

>  <Target> (446)
RIP kinase

$$$$

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>  <Cat> (447)
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>  <Name> (447)
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>  <Synonyms> (447)
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>  <Form> (447)
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>  <CAS> (447)
1446817-84-0

>  <URL> (447)
http://www.selleck.cn/products/abx-1431.html

>  <Target> (447)
Lipase

$$$$

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 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
 26 29  1  0  0  0  0
  2 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 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (448)
448

>  <Formula> (448)
C27H27N7O2S

>  <MolWeight> (448)
513.61398

>  <Cat> (448)
S2684

>  <Name> (448)
CX-5461

>  <Synonyms> (448)
N/A

>  <Form> (448)
Free Base

>  <CAS> (448)
1138549-36-6

>  <URL> (448)
http://www.selleck.cn/products/cx-5461.html

>  <Target> (448)
DNA/RNA Synthesis

$$$$

csChFnd80/09152311102D

 42 46  0  0  0  0  0  0  0  0999 V2000
   14.6994    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7993    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1993    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8993    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1993    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7993    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9994    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9994    3.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7993    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6994    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9994    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6994    9.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993    9.6992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5995    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8995    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4997    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7995    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4995    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8995    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7995    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996    3.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    3.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    3.6372    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4997    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    4.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 10 15  2  0  0  0  0
  3 11  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
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 29 31  1  0  0  0  0
 30 37  2  0  0  0  0
 39 40  1  0  0  0  0
 38 39  1  0  0  0  0
 41 42  1  0  0  0  0
 38 41  1  0  0  0  0
 30 38  1  0  0  0  0
 26 29  1  0  0  0  0
 19 23  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C34H36FN5O2

>  <MolWeight> (449)
565.6803432

>  <Cat> (449)
S6416

>  <Name> (449)
JNJ 31020028

>  <Synonyms> (449)
N/A

>  <Form> (449)
Free Base

>  <CAS> (449)
1094873-14-9

>  <URL> (449)
http://www.selleck.cn/products/.html

>  <Target> (449)
NPY receptor

$$$$

csChFnd80/09152311102D

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.1335    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0454    4.2000    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
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 13 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 13  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (450)
450

>  <Formula> (450)
C31H39N7O2

>  <MolWeight> (450)
541.68706

>  <Cat> (450)
S7164

>  <Name> (450)
GSK343

>  <Synonyms> (450)
N/A

>  <Form> (450)
Free Base

>  <CAS> (450)
1346704-33-3

>  <URL> (450)
http://www.selleck.cn/products/gsk343.html

>  <Target> (450)
Autophagy,EZH1/2,Histone Methyltransferase

$$$$

csChFnd80/09152311102D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    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
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    9.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   10.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    7.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 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  2  0  0  0  0
M  END
>  <Mol_ID> (451)
451

>  <Formula> (451)
C19H18N4O3

>  <MolWeight> (451)
350.37122

>  <Cat> (451)
S8684

>  <Name> (451)
Selective JAK3 inhibitor 1

>  <Synonyms> (451)
N/A

>  <Form> (451)
Free Base

>  <CAS> (451)
1443235-95-7

>  <URL> (451)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

>  <Target> (451)
JAK

$$$$

csChFnd80/09152311102D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C23H20FN7O

>  <MolWeight> (452)
429.4496032

>  <Cat> (452)
S8693

>  <Name> (452)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (452)
N/A

>  <Form> (452)
Free Base

>  <CAS> (452)
2088525-31-7

>  <URL> (452)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

>  <Target> (452)
PI3K

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C27H29N5O3

>  <MolWeight> (453)
471.55086

>  <Cat> (453)
S8791

>  <Name> (453)
Zanubrutinib (BGB-3111)

>  <Synonyms> (453)
N/A

>  <Form> (453)
Free Base

>  <CAS> (453)
1691249-45-2

>  <URL> (453)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

>  <Target> (453)
BTK

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C29H24F3N5O

>  <MolWeight> (454)
515.5289696

>  <Cat> (454)
S6538

>  <Name> (454)
B-Raf IN 1

>  <Synonyms> (454)
N/A

>  <Form> (454)
free base

>  <CAS> (454)
950736-05-7

>  <URL> (454)
http://www.selleck.cn/products/b-rafin-1.html

>  <Target> (454)
Raf

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C28H28F3N5O4

>  <MolWeight> (455)
555.5482296

>  <Cat> (455)
S6545

>  <Name> (455)
BI-4464

>  <Synonyms> (455)
N/A

>  <Form> (455)
free base

>  <CAS> (455)
1227948-02-8

>  <URL> (455)
http://www.selleck.cn/products/bi-4464.html

>  <Target> (455)
FAK,Target Protein Ligand

$$$$

csChFnd80/09152311102D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C18H23ClN4O

>  <MolWeight> (456)
346.85442

>  <Cat> (456)
S8438

>  <Name> (456)
T-3775440 HCl

>  <Synonyms> (456)
N/A

>  <Form> (456)
HCl

>  <CAS> (456)
1422535-52-1

>  <URL> (456)
http://www.selleck.cn/products/t-3775440-hcl.html

>  <Target> (456)
Histone Demethylase,LSD1

$$$$

csChFnd80/09152311102D

 33 38  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1803    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0426    5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 15 19  1  0  0  0  0
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 22 16  1  0  0  0  0
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 29 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C21H17N9O2S

>  <MolWeight> (457)
459.48378

>  <Cat> (457)
S8676

>  <Name> (457)
Glumetinib

>  <Synonyms> (457)
N/A

>  <Form> (457)
free base

>  <CAS> (457)
1642581-63-2

>  <URL> (457)
http://www.selleck.cn/products/glumetinib.html

>  <Target> (457)
c-Met,RON

$$$$

csChFnd80/09152311102D

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (458)
458

>  <Formula> (458)
C31H34N4O2

>  <MolWeight> (458)
494.62726

>  <Cat> (458)
S8746

>  <Name> (458)
H3B-5942

>  <Synonyms> (458)
N/A

>  <Form> (458)
free base

>  <CAS> (458)
2052128-15-9

>  <URL> (458)
http://www.selleck.cn/products/h3b-5942.html

>  <Target> (458)
Estrogen/progestogen Receptor

$$$$

csChFnd80/09152311102D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (459)
459

>  <Formula> (459)
C20H12F2N6

>  <MolWeight> (459)
374.3462864

>  <Cat> (459)
S8854

>  <Name> (459)
JNJ-38877618(OMO-1)

>  <Synonyms> (459)
N/A

>  <Form> (459)
free base

>  <CAS> (459)
943540-74-7

>  <URL> (459)
http://www.selleck.cn/products/jnj-38877618.html

>  <Target> (459)
c-Met

$$$$

csChFnd80/09152311102D

 28 31  0  0  0  0  0  0  0  0999 V2000
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2328073-61-4

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http://www.selleck.cn/products/zt-12-037-01.html

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2361659-62-1

>  <URL> (461)
http://www.selleck.cn/products/gsk8612.html

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TBK1

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N/A

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288628-05-7

>  <URL> (462)
http://www.selleck.cn/products/irosustat.html

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Others

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FABP

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>  <Mol_ID> (477)
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>  <Formula> (477)
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>  <MolWeight> (477)
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N/A

>  <Form> (477)
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2387704-62-1

>  <URL> (477)
http://www.selleckchem.com/products/sr-4835.html

>  <Target> (477)
CDK

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csChFnd80/09152311102D

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>  <Formula> (478)
C15H11ClF3NO

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>  <Form> (478)
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>  <CAS> (478)
2378626-29-8

>  <URL> (478)
http://www.selleckchem.com/products/ted-347.html

>  <Target> (478)
TEAD,YAP

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csChFnd80/09152311102D

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>  <Mol_ID> (479)
479

>  <Formula> (479)
C15H14FN3O2

>  <MolWeight> (479)
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>  <Cat> (479)
S8962

>  <Name> (479)
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>  <Synonyms> (479)
N/A

>  <Form> (479)
Free Base

>  <CAS> (479)
1550053-02-5

>  <URL> (479)
http://www.selleckchem.com/products/brd3308.html

>  <Target> (479)
HDAC

$$$$

csChFnd80/09152311102D

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>  <Mol_ID> (480)
480

>  <Formula> (480)
C17H12ClF3N2O

>  <MolWeight> (480)
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>  <Cat> (480)
S6686

>  <Name> (480)
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>  <Synonyms> (480)
N/A

>  <Form> (480)
Free Base

>  <CAS> (480)
188817-13-2

>  <URL> (480)
http://www.selleckchem.com/products/sc-560.html

>  <Target> (480)
COX

$$$$

csChFnd80/09152311102D

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>  <Formula> (481)
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>  <Form> (481)
free base

>  <CAS> (481)
890655-80-8

>  <URL> (481)
http://www.selleckchem.com/products/verdiperstat.html

>  <Target> (481)
Peroxidases

$$$$

csChFnd80/09152311102D

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951151-97-6

>  <URL> (482)
http://www.selleckchem.com/products/jnj-38158471.html

>  <Target> (482)
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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  7 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (483)
483

>  <Formula> (483)
C22H22F3N3O4

>  <MolWeight> (483)
449.4229896

>  <Cat> (483)
S0709

>  <Name> (483)
Tubastatin A TFA

>  <Form> (483)
trifluoroacetate

>  <CAS> (483)
1239262-52-2

>  <URL> (483)
http://www.selleckchem.com/products/tubastatin-a-tfa.html

>  <Target> (483)
Apoptosis related,Autophagy,HDAC

$$$$

csChFnd80/09152311102D

 31 36  0  0  0  0  0  0  0  0999 V2000
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   10.6663    8.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6507    0.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8492    9.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2900    0.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 30  2  0  0  0  0
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M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C20H15F3N8

>  <MolWeight> (484)
424.3819096

>  <Cat> (484)
S6762

>  <Name> (484)
Bozitinib (PLB-1001)

>  <Form> (484)
free base

>  <CAS> (484)
1440964-89-5

>  <URL> (484)
http://www.selleckchem.com/products/bozitinib.html

>  <Target> (484)
c-Met

$$$$

csChFnd80/09152311102D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C25H27N5O2

>  <MolWeight> (485)
429.51418

>  <Cat> (485)
S8574

>  <Name> (485)
BI 894999

>  <Form> (485)
free base

>  <CAS> (485)
1660117-38-3

>  <URL> (485)
http://www.selleckchem.com/products/bi894999.html

>  <Target> (485)
Epigenetic Reader Domain

$$$$

csChFnd80/09152311102D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (486)
486

>  <Formula> (486)
C24H33ClN6O2S

>  <MolWeight> (486)
505.07582

>  <Cat> (486)
S8783

>  <Name> (486)
JSH-150

>  <Form> (486)
free base

>  <CAS> (486)
2247481-21-4

>  <URL> (486)
http://www.selleckchem.com/products/jsh-150.html

>  <Target> (486)
CDK

$$$$

csChFnd80/09152311102D

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    9.6995    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
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 11 13  2  0  0  0  0
 12 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
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 18 20  2  0  0  0  0
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 24 18  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C18H18F2N2O4

>  <MolWeight> (487)
364.3433264

>  <Cat> (487)
S8824

>  <Name> (487)
EMD638683

>  <Form> (487)
free base

>  <CAS> (487)
1181770-72-8

>  <URL> (487)
http://www.selleckchem.com/products/emd638683.html

>  <Target> (487)
SGK

$$$$

csChFnd80/09152311102D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   14.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   15.3757    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
  8  9  2  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  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (488)
488

>  <Formula> (488)
C26H25N3O3

>  <MolWeight> (488)
427.495

>  <Cat> (488)
S9600

>  <Name> (488)
Orelabrutinib

>  <Form> (488)
free base

>  <CAS> (488)
1655504-04-3

>  <URL> (488)
http://www.selleckchem.com/products/orelabrutinib.html

>  <Target> (488)
BTK

$$$$

csChFnd80/09152311102D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.2497    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  0  0  0  0
  3 20  2  0  0  0  0
  4 29  1  0  0  0  0
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 10 32  1  0  0  0  0
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 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 29 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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M  END
>  <Mol_ID> (489)
489

>  <Formula> (489)
C27H27F2N5O3

>  <MolWeight> (489)
507.5317864

>  <Cat> (489)
S9660

>  <Name> (489)
Remibrutinib (LOU064)

>  <Form> (489)
free base

>  <CAS> (489)
1787294-07-8

>  <URL> (489)
http://www.selleckchem.com/products/remibrutinib-lou064.html

>  <Target> (489)
BTK,Interleukins

$$$$

csChFnd80/09152311102D

 28 32  0  0  0  0  0  0  0  0999 V2000
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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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  1  0  0  0
 20 25  1  1  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 11  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <Mol_ID> (490)
490

>  <Formula> (490)
C21H25N5O2

>  <MolWeight> (490)
379.4555

>  <Cat> (490)
S9694

>  <Name> (490)
MLi-2

>  <Form> (490)
free base

>  <CAS> (490)
1627091-47-7

>  <URL> (490)
http://www.selleckchem.com/products/mli-2.html

>  <Target> (490)
LRRK2

$$$$

csChFnd80/09152311102D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (491)
491

>  <Formula> (491)
C24H21N3O6S

>  <MolWeight> (491)
479.50504

>  <Cat> (491)
S0341

>  <Name> (491)
T-26c

>  <Synonyms> (491)
N/A

>  <Form> (491)
Free Base

>  <CAS> (491)
869296-13-9

>  <URL> (491)
https://www.selleckchem.com/products/t-26c.html

>  <Target> (491)
MMP

$$$$

csChFnd80/09152311102D

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>  <Mol_ID> (492)
492

>  <Formula> (492)
C17H18N4O3S

>  <MolWeight> (492)
358.41482

>  <Cat> (492)
S0385

>  <Name> (492)
S6K-18

>  <Synonyms> (492)
N/A

>  <Form> (492)
Free Base

>  <CAS> (492)
1265789-88-5

>  <URL> (492)
https://www.selleckchem.com/products/s6k-18.html

>  <Target> (492)
S6 Kinase

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (493)
493

>  <Formula> (493)
C12H8N4O6S

>  <MolWeight> (493)
336.28012

>  <Cat> (493)
S9686

>  <Name> (493)
NBQX (FG9202)

>  <Synonyms> (493)
NNC 079202

>  <Form> (493)
Free Base

>  <CAS> (493)
118876-58-7

>  <URL> (493)
https://www.selleckchem.com/products/nbqx.html

>  <Target> (493)
GluR

$$$$

csChFnd80/09152311102D

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>  <Mol_ID> (494)
494

>  <Formula> (494)
C21H22F2N6O2

>  <MolWeight> (494)
428.4351864

>  <Cat> (494)
S5860

>  <Name> (494)
Larotrectinib

>  <Synonyms> (494)
Vitrakvi, LOXO-101, ARRY-470

>  <Form> (494)
Free Base

>  <CAS> (494)
1223403-58-4

>  <URL> (494)
http://www.selleckchem.com/products/larotrectinib.html

>  <Target> (494)
Trk receptor

$$$$

csChFnd80/09152311102D

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    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  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
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 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 18  1  0  0  0  0
 11 12  1  0  0  0  0
  9 11  1  0  0  0  0
  1  7  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
  4 25  1  0  0  0  0
 33 34  1  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
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 39 40  1  0  0  0  0
 36 39  1  0  0  0  0
 41 42  1  0  0  0  0
 34 41  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
>  <Mol_ID> (495)
495

>  <Formula> (495)
C32H37N7O3

>  <MolWeight> (495)
567.68128

>  <Cat> (495)
S8393

>  <Name> (495)
HG-9-91-01

>  <Synonyms> (495)
SIK inhibitor 1

>  <Form> (495)
Free Base

>  <CAS> (495)
1456858-58-4

>  <URL> (495)
http://www.selleckchem.com/products/hg-9-91-01.html

>  <Target> (495)
SIK

$$$$

csChFnd80/09152311102D

 33 38  0  0  0  0  0  0  0  0999 V2000
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   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4142    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  7  1  2  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  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  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 26  1  0  0  0  0
 20 25  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 27  1  0  0  0  0
M  END
>  <Mol_ID> (496)
496

>  <Formula> (496)
C23H25N9O

>  <MolWeight> (496)
443.5043

>  <Cat> (496)
S9715

>  <Name> (496)
Lanraplenib (GS-9876)

>  <Synonyms> (496)
GS-SYK

>  <Form> (496)
Free Base

>  <CAS> (496)
1800046-95-0

>  <URL> (496)
http://www.selleckchem.com/products/lanraplenib.html

>  <Target> (496)
Syk

$$$$

csChFnd80/09152311102D

 28 32  0  0  0  0  0  0  0  0999 V2000
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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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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 11  2  0  0  0  0
  3 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 26 17  1  0  0  0  0
 22 27  1  1  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C20H21N7O

>  <MolWeight> (497)
375.42704

>  <Cat> (497)
S9864

>  <Name> (497)
Elimusertib (BAY-1895344)

>  <Synonyms> (497)
N/A

>  <Form> (497)
Free Base

>  <CAS> (497)
1876467-74-1

>  <URL> (497)
http://www.selleckchem.com/products/elimusertib-bay-1895344-.html

>  <Target> (497)
ATM/ATR

$$$$

csChFnd80/09152311102D

 38 42  0  0  0  0  0  0  0  0999 V2000
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  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
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  4 33  1  0  0  0  0
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 13 20  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
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 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
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 25 30  1  0  0  0  0
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 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (498)
498

>  <Formula> (498)
C32H29NO5

>  <MolWeight> (498)
507.57636

>  <Cat> (498)
S0326

>  <Name> (498)
Olodanrigan (EMA401)

>  <Synonyms> (498)
PD-126055, (S) PD-126055

>  <Form> (498)
Free Base

>  <CAS> (498)
1316755-16-4

>  <URL> (498)
http://www.selleckchem.com/products/ema401.html

>  <Target> (498)
Angiotensin Receptor

$$$$

csChFnd80/09152311102D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (499)
499

>  <Formula> (499)
C16H19Cl2N5

>  <MolWeight> (499)
352.26156

>  <Cat> (499)
S6388

>  <Name> (499)
SHP099

>  <Synonyms> (499)
N/A

>  <Form> (499)
Free Base

>  <CAS> (499)
1801747-42-1

>  <URL> (499)
http://www.selleckchem.com/products/shp099.html

>  <Target> (499)
phosphatase

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (500)
500

>  <Formula> (500)
C13H13N3

>  <MolWeight> (500)
211.26242

>  <Cat> (500)
S6985

>  <Name> (500)
Varenicline

>  <Synonyms> (500)
Chantix, Champix

>  <Form> (500)
Free Base

>  <CAS> (500)
249296-44-4

>  <URL> (500)
http://www.selleckchem.com/products/varenicline.html

>  <Target> (500)
AChR

$$$$

csChFnd80/09152311102D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  4  7  2  0  0  0  0
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 10  5  1  0  0  0  0
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  8 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 20 16  1  0  0  0  0
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 21 22  2  0  0  0  0
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M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C25H28N6O2

>  <MolWeight> (501)
444.52882

>  <Cat> (501)
S9870

>  <Name> (501)
STM2457

>  <Synonyms> (501)
N/A

>  <Form> (501)
Free Base

>  <CAS> (501)
2499663-01-1

>  <URL> (501)
http://www.selleckchem.com/products/stm2457.html

>  <Target> (501)
Transferase

$$$$

csChFnd80/09152311102D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C19H23N5O

>  <MolWeight> (502)
337.41882

>  <Cat> (502)
S0008

>  <Name> (502)
IRAK4-IN-1

>  <Synonyms> (502)
Compound 23

>  <Form> (502)
Free Base

>  <CAS> (502)
1820787-94-7

>  <URL> (502)
http://www.selleckchem.com/products/irak4-in-1.html

>  <Target> (502)
IRAK

$$$$

csChFnd80/09152311102D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (503)
503

>  <Formula> (503)
C23H25N3O4S2

>  <MolWeight> (503)
471.5923

>  <Cat> (503)
S0050

>  <Name> (503)
ML277

>  <Synonyms> (503)
CID-53347902

>  <Form> (503)
Free Base

>  <CAS> (503)
1401242-74-7

>  <URL> (503)
http://www.selleckchem.com/products/ml277.html

>  <Target> (503)
Potassium Channel

$$$$

csChFnd80/09152311102D

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  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
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 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 20 22  2  0  0  0  0
 23 28  2  0  0  0  0
 23 31  1  0  0  0  0
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 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (504)
504

>  <Formula> (504)
C21H17F4N2O7P

>  <MolWeight> (504)
516.3362538

>  <Cat> (504)
S1335

>  <Name> (504)
VX-150

>  <Synonyms> (504)
EOS-62073

>  <Form> (504)
Free Base

>  <CAS> (504)
1793080-72-4

>  <URL> (504)
http://www.selleckchem.com/products/vx-150.html

>  <Target> (504)
Sodium Channel

$$$$

csChFnd80/09152311102D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1 11  2  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 26  3  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (505)
505

>  <Formula> (505)
C21H19N3O2

>  <MolWeight> (505)
345.39446

>  <Cat> (505)
S4462

>  <Name> (505)
CYM-5520

>  <Synonyms> (505)
N/A

>  <Form> (505)
Free Base

>  <CAS> (505)
1449747-00-5

>  <URL> (505)
http://www.selleckchem.com/products/cym-5520.html

>  <Target> (505)
S1P Receptor

$$$$

csChFnd80/09152311102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.1972    6.3177    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    0.0063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    4.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7099    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9322    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
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 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (506)
506

>  <Formula> (506)
C15H11Cl2NO4

>  <MolWeight> (506)
340.15814

>  <Cat> (506)
S6070

>  <Name> (506)
CBA (TRPM4-IN-5)

>  <Synonyms> (506)
Compound 5, TRPM4 inhibitor 5

>  <Form> (506)
Free Base

>  <CAS> (506)
351424-20-9

>  <URL> (506)
http://www.selleckchem.com/products/cba-trpm4-in-1.html

>  <Target> (506)
TRP Channel

$$$$

csChFnd80/09152311102D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1  9  2  0  0  0  0
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  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 15  2  0  0  0  0
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  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 16  2  0  0  0  0
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 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (507)
507

>  <Formula> (507)
C16H14N4O

>  <MolWeight> (507)
278.30856

>  <Cat> (507)
S6389

>  <Name> (507)
CPI-455

>  <Synonyms> (507)
N/A

>  <Form> (507)
Free Base

>  <CAS> (507)
1628208-23-0

>  <URL> (507)
http://www.selleckchem.com/products/cpi-455.html

>  <Target> (507)
Histone Demethylase

$$$$

csChFnd80/09152311102D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.4576    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6728    4.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    5.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4572    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344    2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
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  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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
  9 16  1  0  0  0  0
  1 11  1  0  0  0  0
  1 23  2  0  0  0  0
M  END
>  <Mol_ID> (508)
508

>  <Formula> (508)
C19H23ClN2O

>  <MolWeight> (508)
330.85172

>  <Cat> (508)
S6943

>  <Name> (508)
IU1-47

>  <Synonyms> (508)
N/A

>  <Form> (508)
Free Base

>  <CAS> (508)
670270-31-2

>  <URL> (508)
http://www.selleckchem.com/products/iu1-47.html

>  <Target> (508)
DUB

$$$$

csChFnd80/09152311102D

 17 17  0  0  0  0  0  0  0  0999 V2000
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    3.8742    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    5.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 16  2  0  0  0  0
  1 17  2  0  0  0  0
M  END
>  <Mol_ID> (509)
509

>  <Formula> (509)
C11H20ClNO3S

>  <MolWeight> (509)
281.7994

>  <Cat> (509)
S9782

>  <Name> (509)
Sulfopin

>  <Synonyms> (509)
PIN1-3

>  <Form> (509)
Free Base

>  <CAS> (509)
2451481-08-4

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

>  <Target> (509)
Others

$$$$

csChFnd80/09152311102D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    9.8711    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3852    1.2123    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  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  9  1  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 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
  7 10  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  9 17  2  0  0  0  0
M  END
>  <Mol_ID> (510)
510

>  <Formula> (510)
C19H12Cl3N3OS

>  <MolWeight> (510)
436.74208

>  <Cat> (510)
S9914

>  <Name> (510)
CITCO

>  <Synonyms> (510)
N/A

>  <Form> (510)
Free Base

>  <CAS> (510)
338404-52-7

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

>  <Target> (510)
CAR

$$$$

csChFnd80/09152311102D

 37 41  0  0  0  0  0  0  0  0999 V2000
   21.6829    6.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0469    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    5.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2548    7.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9544    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 31  2  0  0  0  0
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  5 14  1  0  0  0  0
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  6 18  1  0  0  0  0
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  7 24  1  0  0  0  0
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  7 31  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 32  1  0  0  0  0
  9 28  1  0  0  0  0
  9 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 35  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
>  <Mol_ID> (511)
511

>  <Formula> (511)
C27H36N6O4

>  <MolWeight> (511)
508.61254

>  <Cat> (511)
E0049

>  <Name> (511)
Pizuglanstat (TAS-205)

>  <Synonyms> (511)
N/A

>  <Form> (511)
Free Base

>  <CAS> (511)
1244967-98-3

>  <URL> (511)
http://www.selleckchem.com/products/pizuglanstat.html

>  <Target> (511)
PGDS

$$$$

csChFnd80/09152311102D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4208    4.2439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9189    4.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1272    4.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2 23  1  0  0  0  0
  9  3  1  1  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 25  2  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (512)
512

>  <Formula> (512)
C20H19F2N3O3

>  <MolWeight> (512)
387.3799664

>  <Cat> (512)
E0054

>  <Name> (512)
Tegoprazan

>  <Synonyms> (512)
CJ-12420, IN-A001, K-CAB, LXI-15028, RQ-00000004

>  <Form> (512)
Free Base

>  <CAS> (512)
942195-55-3

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

>  <Target> (512)
ATPase

$$$$

csChFnd80/09152311102D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   12.2288    6.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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513

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E0122

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Gemigliptin

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Zemiglo, LC15-0444

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Free Base

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911637-19-9

>  <URL> (513)
http://www.selleckchem.com/products/gemigliptin.html

>  <Target> (513)
DPP

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514

>  <Formula> (514)
C25H28ClN3O2

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>  <Cat> (514)
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>  <Synonyms> (514)
N/A

>  <Form> (514)
free base

>  <CAS> (514)
920022-47-5

>  <URL> (514)
http://www.selleckchem.com/products/ro-5028442-rg7713.html

>  <Target> (514)
Vasopressin Receptor

$$$$

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515

>  <Formula> (515)
C25H27N3O3

>  <MolWeight> (515)
417.50018

>  <Cat> (515)
S9738

>  <Name> (515)
RS504393

>  <Form> (515)
free base

>  <CAS> (515)
300816-15-3

>  <URL> (515)
http://www.selleckchem.com/products/rs504393.html

>  <Target> (515)
CCR

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>  <Mol_ID> (516)
516

>  <Formula> (516)
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>  <MolWeight> (516)
444.39998

>  <Cat> (516)
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>  <Name> (516)
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>  <Form> (516)
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>  <CAS> (516)
1216720-69-2

>  <URL> (516)
http://www.selleckchem.com/products/sch79797-dihydrochloride.html

>  <Target> (516)
PAR

$$$$

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    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   18.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1335    7.6257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 35  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 26  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (517)
517

>  <Formula> (517)
C29H33ClF2N2O2

>  <MolWeight> (517)
515.0343264

>  <Cat> (517)
S0080

>  <Name> (517)
SNAP94847 hydrochloride

>  <Synonyms> (517)
SNAP 94847 hydrochloride

>  <Form> (517)
hydrochloride

>  <URL> (517)
http://www.selleckchem.com/products/snap94847.html

>  <Target> (517)
GPR

$$$$

csChFnd80/09152311102D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0999    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
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.4999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.8999    0.0000 F   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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  7  5  2  0  0  0  0
  3 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 19  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (518)
518

>  <Formula> (518)
C16H12F3NOS

>  <MolWeight> (518)
323.3327896

>  <Cat> (518)
S0090

>  <Name> (518)
NS6180

>  <Synonyms> (518)
N/A

>  <Form> (518)
free base

>  <CAS> (518)
353262-04-1

>  <URL> (518)
http://www.selleckchem.com/products/ns6180.html

>  <Target> (518)
Potassium Channel

$$$$

csChFnd80/09152311102D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6377    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    7.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501    7.9394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501    6.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0625    8.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2663    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.4409    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 13 16  1  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 25  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  1  0  0  0  0
 15 20  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (519)
519

>  <Formula> (519)
C16H11ClF3N3O2S

>  <MolWeight> (519)
401.7906496

>  <Cat> (519)
S0762

>  <Name> (519)
SC 236

>  <Synonyms> (519)
N/A

>  <Form> (519)
free base

>  <CAS> (519)
170569-86-5

>  <URL> (519)
http://www.selleckchem.com/products/sc-236.html

>  <Target> (519)
COX

$$$$

csChFnd80/09152311102D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    2.0998    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  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
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  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 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 15 20  1  0  0  0  0
 22 23  1  0  0  0  0
 14 22  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  8 24  1  0  0  0  0
 26 27  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (520)
520

>  <Formula> (520)
C20H22N2O5

>  <MolWeight> (520)
370.39908

>  <Cat> (520)
S0848

>  <Name> (520)
GAK inhibitor 49

>  <Synonyms> (520)
N/A

>  <Form> (520)
free base

>  <CAS> (520)
319492-82-5

>  <URL> (520)
http://www.selleckchem.com/products/gak-inhibitor-49.html

>  <Target> (520)
Serine/threonin kinase

$$$$

csChFnd80/09152311102D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   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
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3568    5.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811    7.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3431    8.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7684    6.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4757    8.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9009    7.0265    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 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (521)
521

>  <Formula> (521)
C22H18F3N3O4S

>  <MolWeight> (521)
477.4562296

>  <Cat> (521)
S2880

>  <Name> (521)
GW843682X

>  <Form> (521)
free base

>  <CAS> (521)
660868-91-7

>  <URL> (521)
http://www.selleckchem.com/products/gw-843682x.html

>  <Target> (521)
PLK

$$$$

csChFnd80/09152311102D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    6.0622    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8035   12.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7632   13.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1254   14.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108   13.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    1.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    4.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3885    4.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6796    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9304    8.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8899    9.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2618    8.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1810   10.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5529   10.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5124   11.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5 30  1  0  0  0  0
  7 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (522)
522

>  <Formula> (522)
C27H23ClN2O5

>  <MolWeight> (522)
490.93492

>  <Cat> (522)
S3534

>  <Name> (522)
AM966

>  <Synonyms> (522)
N/A

>  <Form> (522)
free base

>  <CAS> (522)
1228690-19-4

>  <URL> (522)
http://www.selleckchem.com/products/am966.html

>  <Target> (522)
LPA Receptor

$$$$

csChFnd80/09152311102D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (523)
523

>  <Formula> (523)
C15H13NO2

>  <MolWeight> (523)
239.26922

>  <Cat> (523)
S6810

>  <Name> (523)
Diarylpropionitrile (DPN)

>  <Synonyms> (523)
2,3-bis (4-Hydroxyphenyl) Propionitrile

>  <Form> (523)
free base

>  <CAS> (523)
1428-67-7

>  <URL> (523)
http://www.selleckchem.com/products/diarylpropionitrile.html

>  <Target> (523)
Estrogen/progestogen Receptor

$$$$

csChFnd80/09152311102D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    4.8999    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  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
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  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 25  1  0  0  0  0
 20 25  2  0  0  0  0
 17 21  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (524)
524

>  <Formula> (524)
C20H25N3O2

>  <MolWeight> (524)
339.4314

>  <Cat> (524)
E0379

>  <Name> (524)
SEN12333

>  <Synonyms> (524)
WAY-317538

>  <Form> (524)
free base

>  <CAS> (524)
874450-44-9

>  <URL> (524)
http://www.selleckchem.com/products/sen12333.html

>  <Target> (524)
AChR,Calcium Channel

$$$$

csChFnd80/09152311102D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.8001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  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 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (525)
525

>  <Formula> (525)
C21H23NOS

>  <MolWeight> (525)
337.47842

>  <Cat> (525)
E0388

>  <Name> (525)
WQ 1

>  <Form> (525)
free base

>  <CAS> (525)
1204401-49-9

>  <URL> (525)
http://www.selleckchem.com/products/wq-1.html

>  <Target> (525)
Dopamine Receptor,Sigma Receptor

$$$$

csChFnd80/09152311102D

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    9.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    9.0996    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  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  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
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 19 22  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (526)
526

>  <Formula> (526)
C24H24N4

>  <MolWeight> (526)
368.47416

>  <Cat> (526)
E0408

>  <Name> (526)
JP1302

>  <Synonyms> (526)
MMV006172

>  <Form> (526)
free base

>  <CAS> (526)
80259-18-3

>  <URL> (526)
http://www.selleckchem.com/products/mmv006172.html

>  <Target> (526)
Adrenergic Receptor

$$$$

csChFnd80/09152311102D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1496    8.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1241    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 32 35  1  0  0  0  0
 26 29  1  0  0  0  0
 25 26  1  0  0  0  0
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 18 19  1  0  0  0  0
 17 18  2  0  0  0  0
 12 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 36  1  0  0  0  0
M  END
>  <Mol_ID> (527)
527

>  <Formula> (527)
C27H25N3O4S2

>  <MolWeight> (527)
519.6351

>  <Cat> (527)
E0482

>  <Name> (527)
MP-A08

>  <Synonyms> (527)
N/A

>  <Form> (527)
free base

>  <CAS> (527)
219832-49-2

>  <URL> (527)
http://www.selleckchem.com/products/mp-a08.html

>  <Target> (527)
S1P Receptor

$$$$

csChFnd80/09152311102D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.6333    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    6.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588    5.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1903    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2307    6.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
 11  1  1  1  0  0  0
  3  4  1  0  0  0  0
 12  3  1  1  0  0  0
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  4  6  2  0  0  0  0
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 12  7  1  6  0  0  0
  9 10  1  0  0  0  0
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 13 28  1  6  0  0  0
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 16 20  1  0  0  0  0
 16 29  1  1  0  0  0
 18 19  1  0  0  0  0
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 19 30  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (528)
528

>  <Formula> (528)
C23H31NO3

>  <MolWeight> (528)
369.49714

>  <Cat> (528)
E0527

>  <Name> (528)
Norgestimate

>  <Form> (528)
free base

>  <CAS> (528)
35189-28-7

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

>  <Target> (528)
Estrogen/progestogen Receptor

$$$$

csChFnd80/09152311102D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.4209    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6464    6.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  1  0  0  0
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 12  2  1  6  0  0  0
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 12  6  1  1  0  0  0
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 13 28  1  6  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
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 16 29  1  1  0  0  0
 18 19  1  0  0  0  0
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 20 22  2  0  0  0  0
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 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (529)
529

>  <Formula> (529)
C23H30O4

>  <MolWeight> (529)
370.4819

>  <Cat> (529)
E0707

>  <Name> (529)
Nomegestrol Acetate

>  <Form> (529)
free base

>  <CAS> (529)
58652-20-3

>  <URL> (529)
http://www.selleckchem.com/products/nomegestrol-acetate.html

>  <Target> (529)
Estrogen/progestogen Receptor

$$$$

csChFnd80/09152311102D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (530)
530

>  <Formula> (530)
C19H27ClFN3O2

>  <MolWeight> (530)
383.8879832

>  <Cat> (530)
E0777

>  <Name> (530)
Z944

>  <Form> (530)
free base

>  <CAS> (530)
1199236-64-0

>  <URL> (530)
http://www.selleckchem.com/products/z944.html

>  <Target> (530)
Calcium Channel

$$$$

csChFnd80/09152311102D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   10.9118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (531)
531

>  <Formula> (531)
C23H25N3O4S2

>  <MolWeight> (531)
471.5923

>  <Cat> (531)
E0808

>  <Name> (531)
BI-6C9

>  <Form> (531)
free base

>  <CAS> (531)
791835-21-7

>  <URL> (531)
http://www.selleckchem.com/products/bl-6C9.html

>  <Target> (531)
Apoptosis related

$$$$

csChFnd80/09152311102D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  3 12  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
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  7 31  2  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (532)
532

>  <Formula> (532)
C21H20FN3O5S

>  <MolWeight> (532)
445.4640032

>  <Cat> (532)
E0960

>  <Name> (532)
RO5186582

>  <Synonyms> (532)
Basmisanil, RG1662

>  <Form> (532)
free base

>  <CAS> (532)
1159600-41-5

>  <URL> (532)
http://www.selleckchem.com/products/ro5186582.html

>  <Target> (532)
GABA Receptor

$$$$

csChFnd80/09152311102D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  6  0  0  0
  4 22  1  0  0  0  0
  9 20  2  0  0  0  0
 10 21  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (533)
533

>  <Formula> (533)
C17H17BrN3O5P

>  <MolWeight> (533)
454.211741

>  <Cat> (533)
E1050

>  <Name> (533)
PEAQX

>  <Synonyms> (533)
NVP-AAM077

>  <Form> (533)
free base

>  <CAS> (533)
459836-30-7

>  <URL> (533)
http://www.selleckchem.com/products/peaqx.html

>  <Target> (533)
NMDAR

$$$$

csChFnd80/09152311102D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0  0  0  0
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 12  8  1  0  0  0  0
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 20 15  1  0  0  0  0
  9 21  2  0  0  0  0
M  END
>  <Mol_ID> (534)
534

>  <Formula> (534)
C17H12N2O2

>  <MolWeight> (534)
276.28938

>  <Cat> (534)
E1120

>  <Name> (534)
TC-DAPK 6

>  <Form> (534)
free base

>  <CAS> (534)
315694-89-4

>  <URL> (534)
http://www.selleckchem.com/products/tc-dapk-6.html

>  <Target> (534)
DAPK,Serine/threonin kinase

$$$$

csChFnd80/09152311102D

 39 43  0  0  0  0  0  0  0  0999 V2000
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535

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2387633-15-8

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536

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C27H29N3O3

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>  <CAS> (536)
2380230-73-7

>  <URL> (536)
http://www.selleckchem.com/products/nf-56-ej40.html

>  <Target> (536)
GPR

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537

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>  <MolWeight> (537)
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>  <Cat> (537)
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2376577-06-7

>  <URL> (537)
http://www.selleckchem.com/products/m2n12.html

>  <Target> (537)
CDK

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538

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749234-11-5

>  <URL> (538)
http://www.selleckchem.com/products/dmat.html

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Casein Kinase

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 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (539)
539

>  <Formula> (539)
C25H26FN5O2

>  <MolWeight> (539)
447.5046432

>  <Cat> (539)
E2838

>  <Name> (539)
TL-895

>  <Form> (539)
free base

>  <CAS> (539)
1415823-49-2

>  <URL> (539)
http://www.selleckchem.com/products/tl-895.html

>  <Target> (539)
BTK

$$$$
>  <Mol_ID> (540)
540

>  <Cat> (540)
P1167

>  <Name> (540)
pm26TGF-¦Â1 peptide (TFA)

>  <Form> (540)
free base

>  <URL> (540)
http://www.selleckchem.com/products/pm26tgf-beta1-peptide--tfa-.html

>  <Target> (540)
TGF-beta/Smad

$$$$

csChFnd80/09152311102D

 38 35  0  0  0  0  0  0  0  0999 V2000
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   10.0225    2.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3029    4.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8838    4.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4814    4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177    6.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919    2.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7421    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1727    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4586    2.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7221    4.7647    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7278    7.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529    7.0537    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3681    2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726    2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    2.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    4.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    2.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    5.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    6.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    5.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    8.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    6.5665    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6259    4.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    5.9997    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7336    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.2378    8.5890    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.6655    8.4757    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   12.7759    7.2973    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (541)
541

>  <Formula> (541)
C22H20K4N2O10

>  <MolWeight> (541)
628.7948

>  <Cat> (541)
E2691

>  <Name> (541)
BAPTA tetrapotassium salt

>  <Synonyms> (541)
Bapta-am, BAPTA tetrapotassium

>  <Form> (541)
tetrapotassium salt

>  <CAS> (541)
73630-08-7

>  <URL> (541)
http://www.selleckchem.com/products/bapta-tetrapotassium-salt-e2691.html

>  <Target> (541)
Calcium Channel

$$$$

csChFnd80/09152311102D

 41 46  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    5.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4941    4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4941    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4840    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8840    3.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    7.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5840    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5941    5.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2214    1.9879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.6116    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2113    0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2148    4.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5671    3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3296    4.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4485    5.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1415    5.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2027    2.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6008    2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3633    3.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7277    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0900    6.1615    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
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 22 21  1  1  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  6  0  0  0
 28 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 32  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 40 34  1  0  0  0  0
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M  END
>  <Mol_ID> (542)
542

>  <Formula> (542)
C30H42N8O3

>  <MolWeight> (542)
562.70628

>  <Cat> (542)
S7062

>  <Name> (542)
Pinometostat (EPZ5676)

>  <Synonyms> (542)
N/A

>  <Form> (542)
free base

>  <CAS> (542)
1380288-87-8

>  <URL> (542)
http://www.selleckchem.com/products/epz-5676.html

>  <Target> (542)
DOT1,Histone Methyltransferase

$$$$

csChFnd80/09152311102D

 39 45  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 13 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
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 33 34  1  1  0  0  0
 33 39  1  6  0  0  0
 34 35  1  0  0  0  0
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 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (543)
543

>  <Formula> (543)
C30H34N8

>  <MolWeight> (543)
506.64456

>  <Cat> (543)
S2841

>  <Name> (543)
Bemcentinib (R428)

>  <Synonyms> (543)
BGB324

>  <Form> (543)
free base

>  <CAS> (543)
1037624-75-1

>  <URL> (543)
http://www.selleckchem.com/products/r428.html

>  <Target> (543)
Axl

$$$$

csChFnd80/09152311102D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (544)
544

>  <Formula> (544)
C17H19F3N6O

>  <MolWeight> (544)
380.3675696

>  <Cat> (544)
S8162

>  <Name> (544)
Upadacitinib (ABT-494)

>  <Synonyms> (544)
N/A

>  <Form> (544)
free base

>  <CAS> (544)
1310726-60-3

>  <URL> (544)
http://www.selleckchem.com/products/upadacitinib.html

>  <Target> (544)
JAK

$$$$

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M  END
>  <Mol_ID> (545)
545

>  <Formula> (545)
C32H30F2N4O4

>  <MolWeight> (545)
572.6018064

>  <Cat> (545)
S8381

>  <Name> (545)
BMS-986142

>  <Synonyms> (545)
N/A

>  <Form> (545)
free base

>  <CAS> (545)
1643368-58-4

>  <URL> (545)
http://www.selleckchem.com/products/bms-986142.html

>  <Target> (545)
BTK

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (546)
546

>  <Formula> (546)
C37H44N8O4

>  <MolWeight> (546)
664.79646

>  <Cat> (546)
S8421

>  <Name> (546)
Fenebrutinib (GDC-0853)

>  <Synonyms> (546)
N/A

>  <Form> (546)
free base

>  <CAS> (546)
1434048-34-6

>  <URL> (546)
http://www.selleckchem.com/products/fenebrutinib-gdc-0853.html

>  <Target> (546)
BTK

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (547)
547

>  <Formula> (547)
C22H28ClN5O2

>  <MolWeight> (547)
429.94302

>  <Cat> (547)
S8719

>  <Name> (547)
AZD4573

>  <Synonyms> (547)
N/A

>  <Form> (547)
free base

>  <CAS> (547)
2057509-72-3

>  <URL> (547)
http://www.selleckchem.com/products/azd4573.html

>  <Target> (547)
CDK

$$$$

csChFnd80/09152311102D

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M  ISO  1  33   2
M  ISO  1  34   2
M  END
>  <Mol_ID> (548)
548

>  <Formula> (548)
C20H19D3N8O3

>  <MolWeight> (548)
425.458965334

>  <Cat> (548)
S8879

>  <Name> (548)
Deucravacitinib (BMS-986165)

>  <Synonyms> (548)
N/A

>  <Form> (548)
free base

>  <CAS> (548)
1609392-27-9

>  <URL> (548)
http://www.selleckchem.com/products/bms-986165.html

>  <Target> (548)
IFN,Interleukins,JAK

$$$$

csChFnd80/09152311102D

 47 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (549)
549

>  <Formula> (549)
C35H32FN5O4S2

>  <MolWeight> (549)
669.7880832

>  <Cat> (549)
S7800

>  <Name> (549)
A-1155463

>  <Synonyms> (549)
N/A

>  <Form> (549)
Free base

>  <CAS> (549)
1235034-55-5

>  <URL> (549)
http://www.selleckchem.com/products/a-1155463.html

>  <Target> (549)
Bcl-2

$$$$

csChFnd80/09152311102D

 21 21  0  0  0  0  0  0  0  0999 V2000
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 19  5  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (550)
550

>  <Formula> (550)
C17H28ClNO2

>  <MolWeight> (550)
313.86272

>  <Cat> (550)
S8114

>  <Name> (550)
ICI-118551 Hydrochloride

>  <Synonyms> (550)
ICI-118,551

>  <Form> (550)
Hydrochloride

>  <CAS> (550)
72795-01-8

>  <URL> (550)
http://www.selleckchem.com/products/ici-118551-ici-118-551.html

>  <Target> (550)
Adrenergic Receptor

$$$$

csChFnd80/09152311102D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
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  3 14  1  0  0  0  0
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  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 28  1  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 21  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
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 22 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (551)
551

>  <Formula> (551)
C21H24N8O

>  <MolWeight> (551)
404.46826

>  <Cat> (551)
S0177

>  <Name> (551)
XMD-17-51

>  <Synonyms> (551)
XMD17-51

>  <Form> (551)
Free base

>  <CAS> (551)
1628614-50-5

>  <URL> (551)
http://www.selleckchem.com/products/xmd-17-51.html

>  <Target> (551)
AMPK

$$$$

csChFnd80/09152311102D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
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 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (552)
552

>  <Formula> (552)
C17H13N5O2

>  <MolWeight> (552)
319.31742

>  <Cat> (552)
S0269

>  <Name> (552)
GSK467

>  <Synonyms> (552)
N/A

>  <Form> (552)
Free base

>  <CAS> (552)
1628332-52-4

>  <URL> (552)
http://www.selleckchem.com/products/gsk467.html

>  <Target> (552)
Histone Demethylase

$$$$

csChFnd80/09152311102D

 28 30  0  0  0  0  0  0  0  0999 V2000
   12.1078    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1078    3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8956    1.4072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3409    4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6831    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5672    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3409    5.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
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  3 27  1  1  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (553)
553

>  <Formula> (553)
C22H28FNO3

>  <MolWeight> (553)
373.4610232

>  <Cat> (553)
S0313

>  <Name> (553)
Volinanserin

>  <Synonyms> (553)
Volinanserin Hydrochloride Salt, MDL100907, M 100907, MDL-100,907

>  <Form> (553)
Free base

>  <CAS> (553)
139290-65-6

>  <URL> (553)
http://www.selleckchem.com/products/volinanserin.html

>  <Target> (553)
5-HT Receptor

$$$$

csChFnd80/09152311102D

 52 57  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (554)
554

>  <Formula> (554)
C41H43N3O7S

>  <MolWeight> (554)
721.86102

>  <Cat> (554)
S2239

>  <Name> (554)
Tubacin

>  <Synonyms> (554)
N/A

>  <Form> (554)
Free base

>  <CAS> (554)
537049-40-4

>  <URL> (554)
http://www.selleckchem.com/products/Tubacin.html

>  <Target> (554)
Antiviral,DNA/RNA Synthesis,HDAC

$$$$

csChFnd80/09152311102D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1193    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    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
    8.4871    4.2000    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
    2.4250    2.1000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8283    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6955    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.3709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (555)
555

>  <Formula> (555)
C21H18ClFN6O2

>  <MolWeight> (555)
440.8580232

>  <Cat> (555)
S7554

>  <Name> (555)
Ravoxertinib (GDC-0994)

>  <Synonyms> (555)
N/A

>  <Form> (555)
Free base

>  <CAS> (555)
1453848-26-4

>  <URL> (555)
http://www.selleckchem.com/products/gdc-0994.html

>  <Target> (555)
ERK

$$$$

csChFnd80/09152311102D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    2.4599    3.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1599    5.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    6.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    5.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    4.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122    5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    4.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168    6.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268    7.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    6.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0286    4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166    5.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    6.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9695    2.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5902    2.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318    3.8146    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
  7  6  1  1  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  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  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  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 21 26  2  0  0  0  0
  2 27  1  0  0  0  0
 24 28  1  1  0  0  0
M  END
>  <Mol_ID> (556)
556

>  <Formula> (556)
C20H21FN6O

>  <MolWeight> (556)
380.4187432

>  <Cat> (556)
S8636

>  <Name> (556)
Selitrectinib (LOXO-195)

>  <Synonyms> (556)
BAY 2731954

>  <Form> (556)
Free base

>  <CAS> (556)
2097002-61-2

>  <URL> (556)
http://www.selleckchem.com/products/loxo-195.html

>  <Target> (556)
Trk receptor

$$$$

csChFnd80/09152311102D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3999    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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    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
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.2999    0.0000 C   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
    7.2746    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (557)
557

>  <Formula> (557)
C15H11ClFN5

>  <MolWeight> (557)
315.7327432

>  <Cat> (557)
S8720

>  <Name> (557)
Imaradenant (AZD4635)

>  <Synonyms> (557)
HTL1071

>  <Form> (557)
Free base

>  <CAS> (557)
1321514-06-0

>  <URL> (557)
http://www.selleckchem.com/products/adz-4635.html

>  <Target> (557)
Adenosine Receptor

$$$$

csChFnd80/09152311102D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.6424    5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    3.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    5.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    6.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988    4.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2217    5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988    6.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    8.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    8.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    8.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    6.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    6.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    3.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8946    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2008    2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311    1.1270    0.0000 Cl  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  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  6  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (558)
558

>  <Formula> (558)
C22H31ClN6O

>  <MolWeight> (558)
430.97414

>  <Cat> (558)
S8722

>  <Name> (558)
Samuraciclib hydrochloride (ICEC0942 hydrochloride)

>  <Synonyms> (558)
CT7001 hydrochloride

>  <Form> (558)
Hydrochloride

>  <CAS> (558)
1805789-54-1

>  <URL> (558)
http://www.selleckchem.com/products/icec0942-hydrochloride.html

>  <Target> (558)
Apoptosis related,CDK

$$$$

csChFnd80/09152311102D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.9089   10.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9089    9.0191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1214    8.3191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3338    9.0191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3338   10.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1214   11.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   11.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    8.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    6.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   10.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    6.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    4.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (559)
559

>  <Formula> (559)
C20H16Cl2F3N3O4S

>  <MolWeight> (559)
522.3249496

>  <Cat> (559)
S8834

>  <Name> (559)
GB1107

>  <Synonyms> (559)
N/A

>  <Form> (559)
Free base

>  <CAS> (559)
1978336-61-6

>  <URL> (559)
http://www.selleckchem.com/products/gb1107.html

>  <Target> (559)
Galectin

$$$$

csChFnd80/09152311102D

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 22  9  1  1  0  0  0
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M  END
>  <Mol_ID> (560)
560

>  <Formula> (560)
C21H23FN6O6S

>  <MolWeight> (560)
506.5073232

>  <Cat> (560)
S8849

>  <Name> (560)
TAS4464

>  <Synonyms> (560)
N/A

>  <Form> (560)
Free base

>  <CAS> (560)
1848959-10-3

>  <URL> (560)
http://www.selleckchem.com/products/tas4464.html

>  <Target> (560)
E1 Activating

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (561)
561

>  <Formula> (561)
C32H47FN6O4S

>  <MolWeight> (561)
630.8167832

>  <Cat> (561)
S8934

>  <Name> (561)
VTP50469

>  <Synonyms> (561)
N/A

>  <Form> (561)
Free base

>  <CAS> (561)
2169916-18-9

>  <URL> (561)
http://www.selleckchem.com/products/vtp50469.html

>  <Target> (561)
Histone Methyltransferase,MLL

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (562)
562

>  <Formula> (562)
C27H30F3N9O

>  <MolWeight> (562)
553.5820096

>  <Cat> (562)
S8935

>  <Name> (562)
BAY-985

>  <Synonyms> (562)
N/A

>  <Form> (562)
Free base

>  <CAS> (562)
2409479-29-2

>  <URL> (562)
http://www.selleckchem.com/products/bay-985.html

>  <Target> (562)
I¦ÊB/IKK,TBK1

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (563)
563

>  <Formula> (563)
C21H22N4O3

>  <MolWeight> (563)
378.42438

>  <Cat> (563)
S9702

>  <Name> (563)
Finerenone

>  <Synonyms> (563)
FIN, BAY 94-8862

>  <Form> (563)
Free base

>  <CAS> (563)
1050477-31-0

>  <URL> (563)
http://www.selleckchem.com/products/finerenone.html

>  <Target> (563)
Mineralocorticoid Receptor

$$$$

csChFnd80/09152311102D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (564)
564

>  <Formula> (564)
C22H21F4N5O3

>  <MolWeight> (564)
479.4274528

>  <Cat> (564)
S9825

>  <Name> (564)
Pirtobrutinib (LOXO-305)

>  <Synonyms> (564)
LY 3527727, RXC-005

>  <Form> (564)
Free base

>  <CAS> (564)
2101700-15-4

>  <URL> (564)
http://www.selleckchem.com/products/pirtobrutinib-loxo-305.html

>  <Target> (564)
BTK

$$$$

csChFnd80/09152311102D

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M  END
>  <Mol_ID> (565)
565

>  <Formula> (565)
C20H22ClFN6O2

>  <MolWeight> (565)
432.8790832

>  <Cat> (565)
E0121

>  <Name> (565)
Parsaclisib (INCB050465)

>  <Synonyms> (565)
INCB-50465, IBI376

>  <Form> (565)
Free base

>  <CAS> (565)
1426698-88-5

>  <URL> (565)
http://www.selleckchem.com/products/parsaclisib-incb050465.html

>  <Target> (565)
PI3K

$$$$

csChFnd80/09152311102D

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1005334-57-5

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http://www.selleckchem.com/products/cvt-10216.html

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2080306-20-1

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PRMT

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2763602-67-9

>  <URL> (568)
http://www.selleckchem.com/products/tgfbetari-in-3.html

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1962178-27-3

>  <URL> (569)
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M  END
>  <Mol_ID> (570)
570

>  <Formula> (570)
C32H36N8O2

>  <MolWeight> (570)
564.68064

>  <Cat> (570)
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>  <Synonyms> (570)
N/A

>  <Form> (570)
Free base

>  <CAS> (570)
1313407-95-2

>  <URL> (570)
http://www.selleckchem.com/products/arry-382.html

>  <Target> (570)
CSF-1R

$$$$

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 13  8  1  0  0  0  0
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>  <Mol_ID> (571)
571

>  <Formula> (571)
C24H29N5O2

>  <MolWeight> (571)
419.51936

>  <Cat> (571)
E1155

>  <Name> (571)
HS-276

>  <Synonyms> (571)
N/A

>  <Form> (571)
Free base

>  <URL> (571)
http://www.selleckchem.com/products/hs-276.html

>  <Target> (571)
TAK1

$$$$

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M  END
>  <Mol_ID> (572)
572

>  <Formula> (572)
C19H21ClF2N4O

>  <MolWeight> (572)
394.8460464

>  <Cat> (572)
S3510

>  <Name> (572)
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>  <Synonyms> (572)
F-15599

>  <Form> (572)
Free base

>  <CAS> (572)
635323-95-4

>  <URL> (572)
http://www.selleckchem.com/products/nlx-101.html

>  <Target> (572)
5-HT Receptor

$$$$

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>  <Mol_ID> (573)
573

>  <Formula> (573)
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>  <MolWeight> (573)
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>  <Cat> (573)
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>  <Name> (573)
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>  <Form> (573)
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>  <CAS> (573)
2729996-45-4

>  <URL> (573)
https://www.selleckchem.com/products/gne-9815.html

>  <Target> (573)
Raf

$$$$

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M  END
>  <Mol_ID> (574)
574

>  <Formula> (574)
C17H14F4N2O4S

>  <MolWeight> (574)
418.3626728

>  <Cat> (574)
E1086

>  <Name> (574)
KT-531

>  <Form> (574)
Free base

>  <CAS> (574)
2490284-18-7

>  <URL> (574)
https://www.selleckchem.com/products/kt-531.html

>  <Target> (574)
HDAC

$$$$

csChFnd80/09152311102D

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130132  1  0  0  0  0
131133  1  0  0  0  0
132133  1  0  0  0  0
134135  2  0  0  0  0
134136  1  0  0  0  0
135137  1  0  0  0  0
136138  1  0  0  0  0
137138  2  0  0  0  0
M  END
>  <Mol_ID> (575)
575

>  <Formula> (575)
C79H131N31O24S4

>  <MolWeight> (575)
2027.33874

>  <Cat> (575)
P1234

>  <Name> (575)
Apamin

>  <Form> (575)
Free base

>  <CAS> (575)
24345-16-2

>  <URL> (575)
https://www.selleckchem.com/peptide/apamin.html

>  <Target> (575)
Potassium Channel,TGF-beta/Smad

$$$$
