ABT-888(Veliparib).cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (1)
1

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

>  <Synonyms> (1)
N/A 

>  <Target> (1)
PARP 

>  <Form> (1)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C19H25BN4O4

>  <MolWeight> (2)
384.2372

>  <Cat> (2)
S1013

>  <Name> (2)
Bortezomib (Velcade)

>  <Synonyms> (2)
MG-341, PS-341

>  <Target> (2)
Proteasome

>  <Form> (2)
Free Base

>  <CAS> (2)
179324-69-7

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

$$$$
untitled.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C13H13N3O3

>  <MolWeight> (3)
259.26062

>  <Cat> (3)
S1029

>  <Name> (3)
Lenalidomide (CC-5013)

>  <Synonyms> (3)
CC-5013

>  <Target> (3)
TNF-alpha

>  <Form> (3)
Free Base

>  <CAS> (3)
191732-72-6

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

$$$$
untitled.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C21H23N3O2

>  <MolWeight> (4)
349.42622

>  <Cat> (4)
S1030

>  <Name> (4)
Panobinostat (LBH589)

>  <Synonyms> (4)
N/A 

>  <Target> (4)
HDAC 

>  <Form> (4)
Free Base

>  <CAS> (4)
404950-80-7

>  <URL> (4)
http://www.selleckchem.com/products/LBH-589.html

$$$$
AR-42.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (5)
5

>  <Formula> (5)
C18H20N2O3

>  <MolWeight> (5)
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>  <Cat> (5)
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>  <Name> (5)
AR-42 (HDAC-42)

>  <Synonyms> (5)
OSU-HDAC42

>  <Target> (5)
HDAC 

>  <Form> (5)
Free Base

>  <CAS> (5)
935881-37-1

>  <URL> (5)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
vorinostat.cdx
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>  <Mol_ID> (6)
6

>  <Formula> (6)
C14H20N2O3

>  <MolWeight> (6)
264.3202

>  <Cat> (6)
S1047

>  <Name> (6)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (6)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (6)
HDAC

>  <Form> (6)
Free Base

>  <CAS> (6)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C21H20N4O3

>  <MolWeight> (7)
376.4085

>  <Cat> (7)
S1053

>  <Name> (7)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (7)
SNDX-275

>  <Target> (7)
HDAC 

>  <Form> (7)
Free Base

>  <CAS> (7)
209783-80-2

>  <URL> (7)
http://www.selleckchem.com/products/MS-275.html

$$$$
AZD2281.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (8)
8

>  <Formula> (8)
C24H23FN4O3

>  <MolWeight> (8)
434.4628232

>  <Cat> (8)
S1060

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

>  <Synonyms> (8)
KU-0059436 

>  <Target> (8)
PARP 

>  <Form> (8)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (9)
9

>  <Formula> (9)
C15H14N2O4S

>  <MolWeight> (9)
318.34766

>  <Cat> (9)
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>  <Name> (9)
Belinostat (PXD101)

>  <Synonyms> (9)
N/A 

>  <Target> (9)
HDAC 

>  <Form> (9)
Free Base

>  <CAS> (9)
414864-00-9

>  <URL> (9)
http://www.selleckchem.com/products/Belinostat.html

$$$$
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>  <Mol_ID> (10)
10

>  <Formula> (10)
C7H5IN2O3

>  <MolWeight> (10)
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>  <Cat> (10)
S1087

>  <Name> (10)
Iniparib (BSI-201)

>  <Synonyms> (10)
SAR240550 

>  <Target> (10)
PARP 

>  <Form> (10)
Free Base

>  <CAS> (10)
160003-66-7

>  <URL> (10)
http://www.selleckchem.com/products/BSI-201.html

$$$$
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Abexinostat (PCI-24781)

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HDAC 

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Free Base

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783355-60-2

>  <URL> (11)
http://www.selleckchem.com/products/PCI-24781.html

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csChFnd80/10102309552D

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>  <Mol_ID> (12)
12

>  <Formula> (12)
C22H25N3O3

>  <MolWeight> (12)
379.4522

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S1095

>  <Name> (12)
LAQ824 (Dacinostat)

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NVP-LAQ824

>  <Target> (12)
HDAC 

>  <Form> (12)
Free Base

>  <CAS> (12)
404951-53-7

>  <URL> (12)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

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>  <Mol_ID> (13)
13

>  <Formula> (13)
C19H21FN3O5P

>  <MolWeight> (13)
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S1098

>  <Name> (13)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (13)
AG-014447 

>  <Target> (13)
PARP 

>  <Form> (13)
Phosphate

>  <CAS> (13)
459868-92-9

>  <URL> (13)
http://www.selleckchem.com/products/AG-014699.html

$$$$
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14

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>  <Name> (14)
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>  <Target> (14)
HDAC 

>  <Form> (14)
Free Base

>  <CAS> (14)
726169-73-9

>  <URL> (14)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
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3544-24-9

>  <URL> (15)
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   10.7547    9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010   11.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3258   13.0050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
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 32 47  1  0  0  0  0
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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C35H46FN5O9S

>  <MolWeight> (16)
731.8312432

>  <Cat> (16)
S1183

>  <Name> (16)
Danoprevir (ITMN-191)

>  <Synonyms> (16)
RG7227, ITMN-191, RO5190591

>  <Target> (16)
Proteasome, HCV Protease

>  <Form> (16)
Free Base

>  <CAS> (16)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <URL> (16)
http://www.selleckchem.com/products/Danoprevir.html

$$$$
Ritonavir.cdx
csChFnd80/10102309552D

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 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
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 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C37H48N6O5S2

>  <MolWeight> (17)
720.94422

>  <Cat> (17)
S1185

>  <Name> (17)
Ritonavir

>  <Synonyms> (17)
Norvir, Norvir Softgel

>  <Target> (17)
HIV Protease

>  <Form> (17)
Free Base

>  <CAS> (17)
155213-67-5

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/10102309552D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.5113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C24H26N4O4

>  <MolWeight> (18)
434.48764

>  <Cat> (18)
S1194

>  <Name> (18)
CUDC-101

>  <Synonyms> (18)
N/A

>  <Target> (18)
HDAC, EGFR, HER2

>  <Form> (18)
Free Base

>  <CAS> (18)
1012054-59-9

>  <URL> (18)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Dutasteride.cdx
csChFnd80/10102309552D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C27H30F6N2O2

>  <MolWeight> (19)
528.5297192

>  <Cat> (19)
S1202

>  <Name> (19)
Dutasteride

>  <Synonyms> (19)
Avodart

>  <Target> (19)
5-alpha Reductase

>  <Form> (19)
Free Base

>  <CAS> (19)
164656-23-9

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

$$$$
BMS-708163.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C20H17ClF4N4O4S

>  <MolWeight> (20)
520.8849928

>  <Cat> (20)
S1262

>  <Name> (20)
BMS-708163 (Avagacestat)

>  <Synonyms> (20)
N/A 

>  <Target> (20)
Gamma-secretase

>  <Form> (20)
Free Base

>  <CAS> (20)
1146699-66-2

>  <URL> (20)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
Carmofur.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C11H16FN3O3

>  <MolWeight> (21)
257.2614432

>  <Cat> (21)
S1289

>  <Name> (21)
Carmofur

>  <Synonyms> (21)
HCFU

>  <Target> (21)
Antimetabolites

>  <Form> (21)
Free Base

>  <CAS> (21)
61422-45-5

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

$$$$
Celastrol.cdx
csChFnd80/10102309552D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C29H38O4

>  <MolWeight> (22)
450.60962

>  <Cat> (22)
S1290

>  <Name> (22)
Celastrol

>  <Synonyms> (22)
N/A

>  <Target> (22)
Proteasome

>  <Form> (22)
Free Base

>  <CAS> (22)
34157-83-0

>  <URL> (22)
http://www.selleckchem.com/products/Celastrol.html

$$$$
1.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (23)
23

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N/A 

>  <Target> (23)
BACE

>  <Form> (23)
Free Base

>  <CAS> (23)
1262036-50-9

>  <URL> (23)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/10102309552D

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>  <Mol_ID> (24)
24

>  <Formula> (24)
C37H48N4O5

>  <MolWeight> (24)
628.80082

>  <Cat> (24)
S1380

>  <Name> (24)
Lopinavir (ABT-378)

>  <Synonyms> (24)
ABT-378

>  <Target> (24)
HIV Protease

>  <Form> (24)
Free Base

>  <CAS> (24)
192725-17-0

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (25)
25

>  <Formula> (25)
C21H25N5O8S2

>  <MolWeight> (25)
539.5819

>  <Cat> (25)
S1386

>  <Name> (25)
Nafamostat mesylate

>  <Synonyms> (25)
Futhan, FUT-175

>  <Target> (25)
Proteasome

>  <Form> (25)
Dimesylate

>  <CAS> (25)
82956-11-4

>  <URL> (25)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Droxinostat.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (26)
26

>  <Formula> (26)
C11H14ClNO3

>  <MolWeight> (26)
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>  <Cat> (26)
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>  <Name> (26)
Droxinostat

>  <Synonyms> (26)
N/A

>  <Target> (26)
HDAC 

>  <Form> (26)
Free Base

>  <CAS> (26)
99873-43-5

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

$$$$
A 922500.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (27)
27

>  <Formula> (27)
C26H24N2O4

>  <MolWeight> (27)
428.47976

>  <Cat> (27)
S2674

>  <Name> (27)
A 922500

>  <Synonyms> (27)
N/A

>  <Target> (27)
Diacylglycerol Acyltransferase 1

>  <Form> (27)
Free Base

>  <CAS> (27)
959122-11-3

>  <URL> (27)
http://www.selleckchem.com/products/a-922500.html

$$$$
Topiramate.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C12H21NO8S

>  <MolWeight> (28)
339.36204

>  <Cat> (28)
S1438

>  <Name> (28)
Topiramate

>  <Synonyms> (28)
Topamax

>  <Target> (28)
Carbonic Anhydrase

>  <Form> (28)
Free Base

>  <CAS> (28)
97240-79-4

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

$$$$
VX-222.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (29)
29

>  <Formula> (29)
C25H35NO4S

>  <MolWeight> (29)
445.6147

>  <Cat> (29)
S1480

>  <Name> (29)
Lomibuvir (VX-222, VCH-222)

>  <Synonyms> (29)
N/A

>  <Target> (29)
HCV Protease

>  <Form> (29)
Free Base

>  <CAS> (29)
1026785-55-6

>  <URL> (29)
http://www.selleckchem.com/products/VX-222.html

$$$$
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csChFnd80/10102309552D

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1009119-64-5

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HDAC 

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852475-26-4

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http://www.selleckchem.com/products/MC1568.html

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HDAC

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Free Base

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929016-96-6

>  <URL> (32)
http://www.selleckchem.com/products/SB939.html

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PARP

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934162-61-5

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http://www.selleckchem.com/products/A-966492.html

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Factor Xa 

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   13.3312    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0024    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
  5  6  1  0  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 10  1  0  0  0  0
  9 11  2  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 19 10  1  1  0  0  0
 17 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 18  1  0  0  0  0
  2 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C19H27N3O4

>  <MolWeight> (35)
361.43538

>  <Cat> (35)
S1594

>  <Name> (35)
Semagacestat (LY450139)

>  <Synonyms> (35)
LY-450139, LY450139

>  <Target> (35)
Gamma-secretase

>  <Form> (35)
Free Base

>  <CAS> (35)
425386-60-3

>  <URL> (35)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$
ALLI (orlistat).cdx
csChFnd80/10102309552D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    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  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C29H53NO5

>  <MolWeight> (36)
495.73482

>  <Cat> (36)
S1629

>  <Name> (36)
Orlistat (Alli, Xenical)

>  <Synonyms> (36)
Tetrahydrolipstatin

>  <Target> (36)
Lipase

>  <Form> (36)
Free Base

>  <CAS> (36)
96829-58-2

>  <URL> (36)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/10102309552D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 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
  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
  5 10  1  0  0  0  0
  9 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  9  1  0  0  0  0
M  END
>  <Mol_ID> (37)
37

>  <Formula> (37)
C13H12O2

>  <MolWeight> (37)
200.23318

>  <Cat> (37)
S1652

>  <Name> (37)
Monobenzone (Benoquin)

>  <Synonyms> (37)
Benoquin

>  <Target> (37)
Tyrosinase

>  <Form> (37)
Free Base

>  <CAS> (37)
103-16-2

>  <URL> (37)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/10102309552D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    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
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  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
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C16H31NaO4

>  <MolWeight> (38)
310.40471

>  <Cat> (38)
S1703

>  <Name> (38)
Divalproex sodium

>  <Synonyms> (38)
Depakote, Epival

>  <Target> (38)
HDAC

>  <Form> (38)
Sodium Salt

>  <CAS> (38)
76584-70-8

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

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/10102309552D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    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
  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
 11 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
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C11H15NO5

>  <MolWeight> (39)
241.2405

>  <Cat> (39)
S1736

>  <Name> (39)
Methocarbamol (Robaxin)

>  <Synonyms> (39)
Robaxin

>  <Target> (39)
Carbonic Anhydrase

>  <Form> (39)
Free Base

>  <CAS> (39)
532-03-6

>  <URL> (39)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/10102309552D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  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
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C5H5N5S

>  <MolWeight> (40)
167.1917

>  <Cat> (40)
S1774

>  <Name> (40)
Thioguanine

>  <Synonyms> (40)
6-Thioguanine

>  <Target> (40)
Others

>  <Form> (40)
Free Base

>  <CAS> (40)
154-42-7

>  <URL> (40)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/10102309552D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  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
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C6H9Cl2N7O

>  <MolWeight> (41)
266.08796

>  <Cat> (41)
S1811

>  <Name> (41)
Amiloride HCl

>  <Synonyms> (41)
N/A

>  <Target> (41)
Sodium Channel,Calcium Channel

>  <Form> (41)
Hydrochloride

>  <CAS> (41)
2016-88-8

>  <URL> (41)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
Tanshinone IIA.cdx
csChFnd80/10102309552D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C19H18O3

>  <MolWeight> (42)
294.34442

>  <Cat> (42)
S2365

>  <Name> (42)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (42)
Tanshinone B, Tanshinone II

>  <Target> (42)
Lipase

>  <Form> (42)
Free Base

>  <CAS> (42)
568-72-9

>  <URL> (42)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Aloin.cdx
csChFnd80/10102309552D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 16  9  1  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C21H22O9

>  <MolWeight> (43)
418.39398

>  <Cat> (43)
S2375

>  <Name> (43)
Aloin (Barbaloin)

>  <Synonyms> (43)
Barbaloin

>  <Target> (43)
Tyrosinase

>  <Form> (43)
Free Base

>  <CAS> (43)
1415-73-2 

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

$$$$
CEP-18770.cdx
csChFnd80/10102309552D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C21H28BN3O5

>  <MolWeight> (44)
413.27512

>  <Cat> (44)
S1157

>  <Name> (44)
Delanzomib (CEP-18770)

>  <Synonyms> (44)
N/A

>  <Target> (44)
Proteasome

>  <Form> (44)
Free Base

>  <CAS> (44)
847499-27-8

>  <URL> (44)
http://www.selleckchem.com/products/cep-18770.html

$$$$
PCI-34051.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C17H16N2O3

>  <MolWeight> (45)
296.32054

>  <Cat> (45)
S2012

>  <Name> (45)
PCI-34051

>  <Synonyms> (45)
N/A

>  <Target> (45)
HDAC 

>  <Form> (45)
Free Base

>  <CAS> (45)
950762-95-5

>  <URL> (45)
http://www.selleckchem.com/products/pci-34051.html

$$$$
CUDC-907.cdx
csChFnd80/10102309552D

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1339928-25-4

>  <URL> (46)
http://www.selleckchem.com/products/cudc-907.html

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C16H25N3O3

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N/A 

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HDAC

>  <Form> (47)
Free Base

>  <CAS> (47)
251456-60-7 

>  <URL> (47)
http://www.selleckchem.com/products/m344.html

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Rimonabant.cdx
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>  <Formula> (48)
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S3021

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N/A 

>  <Target> (48)
Cannabinoid Receptor 

>  <Form> (48)
Free Base

>  <CAS> (48)
168273-06-1

>  <URL> (48)
http://www.selleckchem.com/products/rimonabant-sr141716.html

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Serine Protease,Cysteine Protease

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Free Base

>  <CAS> (49)
329-98-6

>  <URL> (49)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

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>  <Mol_ID> (50)
50

>  <Formula> (50)
C27H44O7

>  <MolWeight> (50)
480.63406

>  <Cat> (50)
S2417

>  <Name> (50)
20-Hydroxyecdysone

>  <Synonyms> (50)
N/A 

>  <Target> (50)
Others

>  <Form> (50)
Free Base

>  <CAS> (50)
5289-74-7

>  <URL> (50)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C38H54N6O11S

>  <MolWeight> (51)
802.93396

>  <Cat> (51)
S1457

>  <Name> (51)
Atazanavir sulfate

>  <Synonyms> (51)
BMS-232632-05, Reyataz 

>  <Target> (51)
HIV Protease

>  <Form> (51)
Sulfate

>  <CAS> (51)
229975-97-7

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

$$$$
vildagliptin.cdx
csChFnd80/10102309552D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C17H25N3O2

>  <MolWeight> (52)
303.3993

>  <Cat> (52)
S3033

>  <Name> (52)
Vildagliptin (LAF-237)

>  <Synonyms> (52)
Galvus 

>  <Target> (52)
DPP-4

>  <Form> (52)
Free Base

>  <CAS> (52)
274901-16-5

>  <URL> (52)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CI994.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C15H15N3O2

>  <MolWeight> (53)
269.2985

>  <Cat> (53)
S2818

>  <Name> (53)
CI994 (Tacedinaline)

>  <Synonyms> (53)
PD-123654 

>  <Target> (53)
HDAC

>  <Form> (53)
Free Base

>  <CAS> (53)
112522-64-2

>  <URL> (53)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Salidroside.cdx
csChFnd80/10102309552D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C14H20O7

>  <MolWeight> (54)
300.3044

>  <Cat> (54)
S2396

>  <Name> (54)
Salidroside (Rhodioloside)

>  <Synonyms> (54)
Rhodioloside

>  <Target> (54)
Others

>  <Form> (54)
Free Base

>  <CAS> (54)
10338-51-9

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

$$$$
Dabigatran etexilate.cdx
csChFnd80/10102309552D

 46 49  0  0  0  0  0  0  0  0999 V2000
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N/A 

>  <Target> (55)
Thrombin

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Free Base

>  <CAS> (55)
211915-06-9

>  <URL> (55)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

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>  <Name> (56)
ITF2357 (Givinostat)

>  <Synonyms> (56)
N/A 

>  <Target> (56)
HDAC 

>  <Form> (56)
Chloride

>  <CAS> (56)
732302-99-7

>  <URL> (56)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

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DNA/RNA Synthesis

>  <Form> (57)
Free Base

>  <CAS> (57)
486-35-1

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

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>  <Synonyms> (58)
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>  <Target> (58)
PARP

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>  <CAS> (58)
328543-09-5

>  <URL> (58)
http://www.selleckchem.com/products/AG14361.html

$$$$
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>  <Mol_ID> (59)
59

>  <Formula> (59)
C14H19BCl2N2O4

>  <MolWeight> (59)
361.02866

>  <Cat> (59)
S2180

>  <Name> (59)
Ixazomib (MLN2238)

>  <Synonyms> (59)
N/A

>  <Target> (59)
Proteasome 

>  <Form> (59)
Free Base

>  <CAS> (59)
1072833-77-2

>  <URL> (59)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
MLN9708.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (60)
60

>  <Formula> (60)
C20H23BCl2N2O9

>  <MolWeight> (60)
517.12162

>  <Cat> (60)
S2181

>  <Name> (60)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (60)
N/A

>  <Target> (60)
Proteasome

>  <Form> (60)
Free Base

>  <CAS> (60)
1201902-80-8

>  <URL> (60)
http://www.selleckchem.com/products/MLN9708.html

$$$$
Avasimibe.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C29H43NO4S

>  <MolWeight> (61)
501.72102

>  <Cat> (61)
S2187

>  <Name> (61)
Avasimibe (CI-1011)

>  <Synonyms> (61)
CI-1011

>  <Target> (61)
P450

>  <Form> (61)
Free Base

>  <CAS> (61)
166518-60-1 

>  <URL> (61)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
DAPT.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (62)
62

>  <Formula> (62)
C23H26F2N2O4

>  <MolWeight> (62)
432.4603464

>  <Cat> (62)
S2215

>  <Name> (62)
DAPT (GSI-IX)

>  <Synonyms> (62)
GSI-IX

>  <Target> (62)
Gamma-secretase, Beta Amyloid

>  <Form> (62)
Free Base

>  <CAS> (62)
208255-80-5

>  <URL> (62)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Arbutin.cdx
csChFnd80/10102309552D

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  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
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 11 12  2  0  0  0  0
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 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C12H16O7

>  <MolWeight> (63)
272.25124

>  <Cat> (63)
S2263

>  <Name> (63)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (63)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (63)
Estrogen/progestogen Receptor

>  <Form> (63)
Free Base

>  <CAS> (63)
497-76-7

>  <URL> (63)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Baicalein.cdx
csChFnd80/10102309552D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C15H10O5

>  <MolWeight> (64)
270.2369

>  <Cat> (64)
S2268

>  <Name> (64)
Baicalein

>  <Synonyms> (64)
N/A

>  <Target> (64)
P450

>  <Form> (64)
Free Base

>  <CAS> (64)
491-67-8

>  <URL> (64)
http://www.selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/10102309552D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 18 26  2  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C21H18O11

>  <MolWeight> (65)
446.36102

>  <Cat> (65)
S2269

>  <Name> (65)
Baicalin

>  <Synonyms> (65)
N/A

>  <Target> (65)
GABA Receptor

>  <Form> (65)
Free Base

>  <CAS> (65)
21967-41-9

>  <URL> (65)
http://www.selleckchem.com/products/Baicalin.html

$$$$
VX 765.cdx
csChFnd80/10102309552D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23 15  1  0  0  0  0
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 31 33  1  6  0  0  0
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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C24H33ClN4O6

>  <MolWeight> (66)
508.99502

>  <Cat> (66)
S2228

>  <Name> (66)
Belnacasan (VX-765)

>  <Synonyms> (66)
N/A

>  <Target> (66)
Caspase

>  <Form> (66)
Free Base

>  <CAS> (66)
273404-37-8

>  <URL> (66)
http://www.selleckchem.com/products/VX-765.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/10102309552D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    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
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    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  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
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M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C20H18ClNO4

>  <MolWeight> (67)
371.81422

>  <Cat> (67)
S2271

>  <Name> (67)
Berberine chloride

>  <Synonyms> (67)
N/A

>  <Target> (67)
Antifection

>  <Form> (67)
chloride

>  <CAS> (67)
633-65-8

>  <URL> (67)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Limonin.cdx
csChFnd80/10102309552D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C26H30O8

>  <MolWeight> (68)
470.5116

>  <Cat> (68)
S2319

>  <Name> (68)
Limonin

>  <Synonyms> (68)
N/A

>  <Target> (68)
Others

>  <Form> (68)
Free Base

>  <CAS> (68)
1180-71-8

>  <URL> (68)
http://www.selleckchem.com/products/Limonin.html

$$$$
Nobiletin.cdx
csChFnd80/10102309552D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (69)
69

>  <Formula> (69)
C21H22O8

>  <MolWeight> (69)
402.39458

>  <Cat> (69)
S2333

>  <Name> (69)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (69)
N/A 

>  <Target> (69)
MMP

>  <Form> (69)
Free Base

>  <CAS> (69)
478-01-3

>  <URL> (69)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Parthenolide.cdx
csChFnd80/10102309552D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C15H20O3

>  <MolWeight> (70)
248.3175

>  <Cat> (70)
S2341

>  <Name> (70)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (70)
N/A 

>  <Target> (70)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (70)
Free Base

>  <CAS> (70)
20554-84-1

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

$$$$
LY 411575.cdx
csChFnd80/10102309552D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (71)
71

>  <Formula> (71)
C26H23F2N3O4

>  <MolWeight> (71)
479.4753264

>  <Cat> (71)
S2714

>  <Name> (71)
LY411575

>  <Synonyms> (71)
N/A 

>  <Target> (71)
Gamma-secretase

>  <Form> (71)
Free Base

>  <CAS> (71)
209984-57-6

>  <URL> (71)
http://www.selleckchem.com/products/ly-411575.html

$$$$
untitled.cdx
csChFnd80/10102309552D

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Rivaroxaban (Xarelto)

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N/A 

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Factor Xa

>  <Form> (72)
Free Base

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366789-02-8

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

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MG-132

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N/A 

>  <Target> (73)
Proteasome

>  <Form> (73)
Free Base

>  <CAS> (73)
133407-82-6 

>  <URL> (73)
http://www.selleckchem.com/products/MG132.html

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DUB, Bcr-Abl

>  <Form> (74)
Free Base

>  <CAS> (74)
856243-80-6

>  <URL> (74)
http://www.selleckchem.com/products/WP1130.html

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Gamma-secretase

>  <Form> (75)
Free Base

>  <CAS> (75)
471905-41-6 

>  <URL> (75)
http://www.selleckchem.com/products/mk-0752.html

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M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C25H27F4N3O3S

>  <MolWeight> (76)
525.5587928

>  <Cat> (76)
S1115

>  <Name> (76)
Odanacatib (MK 0822)

>  <Synonyms> (76)
MK0822

>  <Target> (76)
Cathepsin K

>  <Form> (76)
Free Base

>  <CAS> (76)
603139-19-1

>  <URL> (76)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
Curcumin.cdx
csChFnd80/10102309552D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C21H20O6

>  <MolWeight> (77)
368.3799

>  <Cat> (77)
S1848

>  <Name> (77)
Curcumin

>  <Synonyms> (77)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (77)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (77)
Free Base

>  <CAS> (77)
458-37-7

>  <URL> (77)
http://www.selleckchem.com/products/Curcumin.html

$$$$
YO 01027.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (78)
78

>  <Formula> (78)
C26H23F2N3O3

>  <MolWeight> (78)
463.4759264

>  <Cat> (78)
S2711

>  <Name> (78)
YO-01027 (Dibenzazepine)

>  <Synonyms> (78)
N/A

>  <Target> (78)
Gamma-secretase

>  <Form> (78)
Free Base

>  <CAS> (78)
209984-56-5

>  <URL> (78)
http://www.selleckchem.com/products/yo-01027.html

$$$$
Linagliptin.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (79)
79

>  <Formula> (79)
C25H28N8O2

>  <MolWeight> (79)
472.54222

>  <Cat> (79)
S3031

>  <Name> (79)
Linagliptin (BI-1356)

>  <Synonyms> (79)
N/A 

>  <Target> (79)
DPP-4

>  <Form> (79)
Free Base

>  <CAS> (79)
668270-12-0

>  <URL> (79)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
SCH727965.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C21H28N6O2

>  <MolWeight> (80)
396.48602

>  <Cat> (80)
S2768

>  <Name> (80)
Dinaciclib (SCH727965)

>  <Synonyms> (80)
N/A 

>  <Target> (80)
CDK

>  <Form> (80)
Free Base

>  <CAS> (80)
779353-01-4

>  <URL> (80)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
PAC1.cdx
csChFnd80/10102309552D

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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (81)
81

>  <Formula> (81)
C23H28N4O2

>  <MolWeight> (81)
392.49402

>  <Cat> (81)
S2738

>  <Name> (81)
PAC-1

>  <Synonyms> (81)
Procaspase activating compound 1

>  <Target> (81)
Caspase

>  <Form> (81)
Free Base

>  <CAS> (81)
315183-21-2

>  <URL> (81)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/10102309552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (82)
82

>  <Formula> (82)
C20H22ClN3O2

>  <MolWeight> (82)
371.86058

>  <Cat> (82)
S2627

>  <Name> (82)
Tubastatin A hydrochloride

>  <Synonyms> (82)
N/A

>  <Target> (82)
HDAC

>  <Form> (82)
Hydrochloride

>  <CAS> (82)
1310693-92-5

>  <URL> (82)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
LY2811376.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (83)
83

>  <Formula> (83)
C15H14F2N4S

>  <MolWeight> (83)
320.3602664

>  <Cat> (83)
S1528

>  <Name> (83)
LY2811376

>  <Synonyms> (83)
LY 2811376 

>  <Target> (83)
5-alpha Reductase

>  <Form> (83)
Free Base

>  <CAS> (83)
1194044-20-6

>  <URL> (83)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Finasteride.cdx
csChFnd80/10102309552D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (84)
84

>  <Formula> (84)
C23H36N2O2

>  <MolWeight> (84)
372.54414

>  <Cat> (84)
S1197

>  <Name> (84)
Finasteride

>  <Synonyms> (84)
N/A 

>  <Target> (84)
5-alpha Reductase

>  <Form> (84)
Free Base

>  <CAS> (84)
98319-26-7

>  <URL> (84)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Tioxolone.cdx
csChFnd80/10102309552D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C7H4O3S

>  <MolWeight> (85)
168.16986

>  <Cat> (85)
S2603

>  <Name> (85)
Tioxolone

>  <Synonyms> (85)
N/A 

>  <Target> (85)
Carbonic Anhydrase

>  <Form> (85)
Free Base

>  <CAS> (85)
4991-65-5

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

$$$$
Brinzolamide.cdx
csChFnd80/10102309552D

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 10 11  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C12H21N3O5S3

>  <MolWeight> (86)
383.50724

>  <Cat> (86)
S3178

>  <Name> (86)
Brinzolamide

>  <Synonyms> (86)
Azopt 

>  <Target> (86)
Carbonic Anhydrase

>  <Form> (86)
Free Base

>  <CAS> (86)
138890-62-7

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

$$$$
Triflusal.cdx
csChFnd80/10102309552D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C10H7F3O4

>  <MolWeight> (87)
248.1553896

>  <Cat> (87)
S3200

>  <Name> (87)
Triflusal

>  <Synonyms> (87)
N/A 

>  <Target> (87)
COX

>  <Form> (87)
Free Base

>  <CAS> (87)
322-79-2

>  <URL> (87)
http://www.selleckchem.com/products/triflusal.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/10102309552D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C40H57N5O7

>  <MolWeight> (88)
719.90988

>  <Cat> (88)
S2853

>  <Name> (88)
Carfilzomib (PR-171)

>  <Synonyms> (88)
N/A 

>  <Target> (88)
Proteasome

>  <Form> (88)
Free Base

>  <CAS> (88)
868540-17-4

>  <URL> (88)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Gambogic acid.cdx
csChFnd80/10102309552D

 46 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C38H44O8

>  <MolWeight> (89)
628.75116

>  <Cat> (89)
S2448

>  <Name> (89)
Gambogic Acid

>  <Synonyms> (89)
N/A

>  <Target> (89)
Bcl-2,Caspase

>  <Form> (89)
Free Base

>  <CAS> (89)
2752-65-0

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

$$$$
U-104.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C13H12FN3O3S

>  <MolWeight> (90)
309.3160832

>  <Cat> (90)
S2866

>  <Name> (90)
U-104

>  <Synonyms> (90)
N/A

>  <Target> (90)
Carbonic Anhydrase

>  <Form> (90)
Free Base

>  <CAS> (90)
178606-66-1

>  <URL> (90)
http://www.selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (91)
91

>  <Formula> (91)
C21H26N4O8S

>  <MolWeight> (91)
494.51814

>  <Cat> (91)
S2874

>  <Name> (91)
Camostat Mesilate (FOY-305)

>  <Synonyms> (91)
N/A

>  <Target> (91)
HCV Protease

>  <Form> (91)
Mesilate

>  <CAS> (91)
59721-29-8

>  <URL> (91)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
GW 441756.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (92)
92

>  <Formula> (92)
C17H13N3O

>  <MolWeight> (92)
275.30462

>  <Cat> (92)
S2891

>  <Name> (92)
GW 441756

>  <Synonyms> (92)
N/A

>  <Target> (92)
Others

>  <Form> (92)
Free Base

>  <CAS> (92)
504433-23-2

>  <URL> (92)
http://www.selleckchem.com/products/gw-441756.html

$$$$

csChFnd80/10102309552D

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M  END
>  <Mol_ID> (93)
93

>  <Formula> (93)
C18H25N3O2

>  <MolWeight> (93)
315.41

>  <Cat> (93)
S1540

>  <Name> (93)
Saxagliptin (BMS-477118,Onglyza)

>  <Synonyms> (93)
N/A

>  <Target> (93)
DPP-4

>  <Form> (93)
Free Base

>  <CAS> (93)
361442-04-8

>  <URL> (93)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C14H21Br2ClN2

>  <MolWeight> (94)
412.59094

>  <Cat> (94)
S2060

>  <Name> (94)
Bromhexine HCl

>  <Synonyms> (94)
N/A

>  <Target> (94)
Others

>  <Form> (94)
HCl

>  <CAS> (94)
611-75-6

>  <URL> (94)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
Argatroban.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C23H36N6O5S

>  <MolWeight> (95)
508.63414

>  <Cat> (95)
S2069

>  <Name> (95)
Argatroban

>  <Synonyms> (95)
N/A

>  <Target> (95)
Thrombin

>  <Form> (95)
Free Base

>  <CAS> (95)
74863-84-6

>  <URL> (95)
http://www.selleckchem.com/products/argatroban.html

$$$$
Mecarbinate.cdx
csChFnd80/10102309552D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C13H15NO3

>  <MolWeight> (96)
233.2631

>  <Cat> (96)
S2074

>  <Name> (96)
Mecarbinate

>  <Synonyms> (96)
N/A

>  <Target> (96)
Others

>  <Form> (96)
Free Base

>  <CAS> (96)
15574-49-9

>  <URL> (96)
http://www.selleckchem.com/products/mecarbinate.html

$$$$
Gabexate mesylate.cdx
csChFnd80/10102309552D

 28 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C17H27N3O7S

>  <MolWeight> (97)
417.47718

>  <Cat> (97)
S2101

>  <Name> (97)
Gabexate mesylate

>  <Synonyms> (97)
N/A

>  <Target> (97)
Proteasome

>  <Form> (97)
Mesylate

>  <CAS> (97)
56974-61-9

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

$$$$
Pazopanib.cdx
csChFnd80/10102309552D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 23 24  2  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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 21 29  2  0  0  0  0
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 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C21H23N7O2S

>  <MolWeight> (98)
437.51802

>  <Cat> (98)
S3012

>  <Name> (98)
Pazopanib

>  <Synonyms> (98)
N/A

>  <Target> (98)
VEGFR

>  <Form> (98)
Free Base

>  <CAS> (98)
444731-52-6

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

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/10102309552D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 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
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 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 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C25H35N3O6S

>  <MolWeight> (99)
505.6269

>  <Cat> (99)
S1639

>  <Name> (99)
Amprenavir (Agenerase)

>  <Synonyms> (99)
Agenerase

>  <Target> (99)
HIV Protease

>  <Form> (99)
Free Base

>  <CAS> (99)
161814-49-9

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

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/10102309552D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    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
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  1  6  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C29H43N3O8S

>  <MolWeight> (100)
593.73202

>  <Cat> (100)
S1620

>  <Name> (100)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (100)
Prezista, TMC114

>  <Target> (100)
HIV Protease

>  <Form> (100)
Ethanolate

>  <CAS> (100)
635728-49-3

>  <URL> (100)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
BAY 11-7082.cdx
csChFnd80/10102309552D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1952    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    1.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    2.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3984    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C10H9NO2S

>  <MolWeight> (101)
207.24896

>  <Cat> (101)
S2913

>  <Name> (101)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (101)
N/A

>  <Target> (101)
I¦ÊB/IKK

>  <Form> (101)
Free Base

>  <CAS> (101)
19542-67-7

>  <URL> (101)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/10102309552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
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 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C15H9Cl2NO2

>  <MolWeight> (102)
306.14346

>  <Cat> (102)
S2927

>  <Name> (102)
Apoptosis Activator 2

>  <Synonyms> (102)
N/A

>  <Target> (102)
Caspase

>  <Form> (102)
Free Base

>  <CAS> (102)
79183-19-0

>  <URL> (102)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/10102309552D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2652    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C20H24ClN5O2

>  <MolWeight> (103)
401.88986

>  <Cat> (103)
S2847

>  <Name> (103)
Cathepsin Inhibitor 1

>  <Synonyms> (103)
N/A

>  <Target> (103)
Cysteine Protease

>  <Form> (103)
Free Base

>  <CAS> (103)
225120-65-0

>  <URL> (103)
http://www.selleckchem.com/products/cathepsin-Inhibitor-1.html

$$$$
PF-04171426.cdx
csChFnd80/10102309552D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C15H24N4O4

>  <MolWeight> (104)
324.37546

>  <Cat> (104)
S2224

>  <Name> (104)
UK 383367

>  <Synonyms> (104)
UK-383367

>  <Target> (104)
Procollagen C Proteinase

>  <Form> (104)
Free Base

>  <CAS> (104)
348622-88-8

>  <URL> (104)
http://www.selleckchem.com/products/uk-383367.html

$$$$
methazolamide.cdx
csChFnd80/10102309552D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C5H8N4O3S2

>  <MolWeight> (105)
236.27202

>  <Cat> (105)
S4039

>  <Name> (105)
Methazolamide

>  <Synonyms> (105)
N/A

>  <Target> (105)
Carbonic Anhydrase

>  <Form> (105)
Free Base

>  <CAS> (105)
554-57-4

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

$$$$
JZL184.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C27H24N2O9

>  <MolWeight> (106)
520.48746

>  <Cat> (106)
S4904

>  <Name> (106)
JZL184

>  <Synonyms> (106)
N/A

>  <Target> (106)
Lipase

>  <Form> (106)
Free Base

>  <CAS> (106)
1101854-58-3

>  <URL> (106)
http://www.selleckchem.com/products/jzl184.html

$$$$
Deoxyarbutin.cdx
csChFnd80/10102309552D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C11H14O3

>  <MolWeight> (107)
194.22706

>  <Cat> (107)
S4132

>  <Name> (107)
Deoxyarbutin

>  <Synonyms> (107)
D-arbutin

>  <Target> (107)
Tyrosinase

>  <Form> (107)
Free Base

>  <CAS> (107)
53936-56-4

>  <URL> (107)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/10102309552D

 13 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (108)
108

>  <Formula> (108)
C10H11NaO2

>  <MolWeight> (108)
186.18291

>  <Cat> (108)
S4125

>  <Name> (108)
Sodium Phenylbutyrate

>  <Synonyms> (108)
N/A

>  <Target> (108)
HDAC

>  <Form> (108)
Sodium Salt

>  <CAS> (108)
1716-12-7

>  <URL> (108)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Cyclandelate.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (109)
109

>  <Formula> (109)
C17H24O3

>  <MolWeight> (109)
276.37066

>  <Cat> (109)
S4189

>  <Name> (109)
Cyclandelate

>  <Target> (109)
Others

>  <Form> (109)
Free Base

>  <CAS> (109)
456-59-7

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

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/10102309552D

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>  <Mol_ID> (110)
110

>  <Formula> (110)
C16H19N3O4S

>  <MolWeight> (110)
349.40476

>  <Cat> (110)
S2693

>  <Name> (110)
Resminostat (RAS2410)

>  <Synonyms> (110)
4SC-201, BYK408740

>  <Target> (110)
HDAC

>  <Form> (110)
Free Base

>  <CAS> (110)
864814-88-0

>  <URL> (110)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
b-AP15.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (111)
111

>  <Formula> (111)
C22H17N3O6

>  <MolWeight> (111)
419.38688

>  <Cat> (111)
S4920

>  <Name> (111)
b-AP15

>  <Synonyms> (111)
N/A

>  <Target> (111)
DUB

>  <Form> (111)
Free Base

>  <CAS> (111)
1009817-63-3

>  <URL> (111)
http://www.selleckchem.com/products/b-ap15.html

$$$$
MDBN.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (112)
112

>  <Formula> (112)
C9H7NO4

>  <MolWeight> (112)
193.15618

>  <Cat> (112)
S4921

>  <Name> (112)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (112)
N/A

>  <Target> (112)
Tyrosinase,p97,Syk,Src

>  <Form> (112)
Free Base

>  <CAS> (112)
1485-00-3

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

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C22H29FN3O9P

>  <MolWeight> (113)
529.4525242

>  <Cat> (113)
S2794

>  <Name> (113)
Sofosbuvir(PSI-7977)

>  <Synonyms> (113)
N/A

>  <Target> (113)
DNA/RNA Synthesis

>  <Form> (113)
Free Base

>  <CAS> (113)
1190307-88-0

>  <URL> (113)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C36H53N7O6

>  <MolWeight> (114)
679.84932

>  <Cat> (114)
S1538

>  <Name> (114)
Telaprevir (VX-950)

>  <Synonyms> (114)
LY-570310, MP-424

>  <Target> (114)
HCV Protease

>  <Form> (114)
Free Base

>  <CAS> (114)
402957-28-2

>  <URL> (114)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/10102309552D

 74 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C46H58Cl2N4O18

>  <MolWeight> (115)
1025.87472

>  <Cat> (115)
S4163

>  <Name> (115)
Doxycycline hyclate

>  <Synonyms> (115)
N/A

>  <Target> (115)
MMP

>  <Form> (115)
hyclate

>  <CAS> (115)
24390-14-5

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

$$$$
Nelfinavir mesylate .cdx
csChFnd80/10102309552D

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>  <Mol_ID> (116)
116

>  <Formula> (116)
C33H49N3O7S2

>  <MolWeight> (116)
663.88806

>  <Cat> (116)
S4282

>  <Name> (116)
Nelfinavir Mesylate

>  <Synonyms> (116)
N/A

>  <Target> (116)
HIV Protease

>  <Form> (116)
Mesylate

>  <CAS> (116)
159989-65-8

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

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (117)
117

>  <Formula> (117)
C29H36N6O6

>  <MolWeight> (117)
564.63274

>  <Cat> (117)
S2229

>  <Name> (117)
Eltrombopag olamine

>  <Synonyms> (117)
SB-497115-GR, SB497115

>  <Target> (117)
Thrombin

>  <Form> (117)
diolamine

>  <CAS> (117)
496775-62-3

>  <URL> (117)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/10102309552D

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>  <Mol_ID> (118)
118

>  <Formula> (118)
C25H22N4O4

>  <MolWeight> (118)
442.46658

>  <Cat> (118)
S4502

>  <Name> (118)
Eltrombopag

>  <Synonyms> (118)
N/A

>  <Target> (118)
Thrombin

>  <Form> (118)
Free Base

>  <CAS> (118)
496775-61-2

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

$$$$
S4002.cdx
csChFnd80/10102309552D

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   10.8867    6.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4306    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C16H20F6N5O6P

>  <MolWeight> (119)
523.3240802

>  <Cat> (119)
S4002

>  <Name> (119)
Sitagliptin phosphate monohydrate

>  <Synonyms> (119)
MK-0431

>  <Target> (119)
DPP-4

>  <Form> (119)
phosphate &monohydrate

>  <CAS> (119)
654671-77-9

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

$$$$
S1096-JNJ26481585.cdx
csChFnd80/10102309552D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1752    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6416    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  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
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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 14  1  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
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 25 20  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C21H28Cl2N6O2

>  <MolWeight> (120)
467.39202

>  <Cat> (120)
S1096

>  <Name> (120)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (120)
N/A

>  <Target> (120)
HDAC

>  <Form> (120)
Dihydrochloride

>  <CAS> (120)
875320-31-3

>  <URL> (120)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
Acetazolamide.cdx
csChFnd80/10102309552D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    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  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C4H6N4O3S2

>  <MolWeight> (121)
222.24544

>  <Cat> (121)
S4506

>  <Name> (121)
Acetazolamide

>  <Synonyms> (121)
Diamox

>  <Target> (121)
Carbonic Anhydrase

>  <Form> (121)
Free Base

>  <CAS> (121)
59-66-5

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

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/10102309552D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    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  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  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
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C12H18O2

>  <MolWeight> (122)
194.27012

>  <Cat> (122)
S4571

>  <Name> (122)
Hexylresorcinol

>  <Synonyms> (122)
4-Hexylresorcinol

>  <Target> (122)
Tyrosinase

>  <Form> (122)
Free Base

>  <CAS> (122)
136-77-6

>  <URL> (122)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/10102309552D

 14 15  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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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C9H6N2O3

>  <MolWeight> (123)
190.15554

>  <Cat> (123)
S4591

>  <Name> (123)
Nitroxoline

>  <Synonyms> (123)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (123)
Topoisomerase

>  <Form> (123)
Free Base

>  <CAS> (123)
4008-48-4

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

$$$$

csChFnd80/10102309552D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  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
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  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 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  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C20H29N2NaO11S

>  <MolWeight> (124)
528.50583

>  <Cat> (124)
S4666

>  <Name> (124)
Sivelestat sodium tetrahydrate

>  <Synonyms> (124)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (124)
Serine Protease

>  <Form> (124)
Sodium salt tetrahydrate

>  <CAS> (124)
201677-61-4

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

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/10102309552D

 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> (125)
125

>  <Formula> (125)
C18H27N3O3

>  <MolWeight> (125)
333.42528

>  <Cat> (125)
S4697

>  <Name> (125)
Saxagliptin hydrate 

>  <Synonyms> (125)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (125)
DPP-4

>  <Form> (125)
hydrate

>  <CAS> (125)
945667-22-1

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

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/10102309552D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 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 13  1  0  0  0  0
 19 16  1  1  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
 22 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C22H30N6ORS

>  <MolWeight> (126)
426.5782

>  <Cat> (126)
S4636

>  <Name> (126)
Teneligliptin hydrobromide

>  <Synonyms> (126)
Teneligliptin hydrobromide anhydrous

>  <Target> (126)
DPP-4

>  <Form> (126)
hydrobromide

>  <CAS> (126)
906093-29-6

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

$$$$
Atazanavir.cdx
csChFnd80/10102309552D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    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
  2  5  2  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
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  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 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  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 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C38H52N6O7

>  <MolWeight> (127)
704.85548

>  <Cat> (127)
S4662

>  <Name> (127)
Atazanavir

>  <Synonyms> (127)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (127)
HIV Protease

>  <Form> (127)
Free Base

>  <CAS> (127)
198904-31-3

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

$$$$
S4715 Benzamide.cdx
csChFnd80/10102309552D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    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  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
M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C7H7NO

>  <MolWeight> (128)
121.13658

>  <Cat> (128)
S4715

>  <Name> (128)
Benzamide

>  <Synonyms> (128)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (128)
Others

>  <Form> (128)
Free Base

>  <CAS> (128)
55-21-0

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

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/10102309552D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C6H7NO2S

>  <MolWeight> (129)
157.19028

>  <Cat> (129)
S4725

>  <Name> (129)
Benzenesulfonamide

>  <Synonyms> (129)
N/A

>  <Target> (129)
Carbonic Anhydrase

>  <Form> (129)
Free Base

>  <CAS> (129)
36070

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

$$$$
S4710 Picolinamide.cdx
csChFnd80/10102309552D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    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  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C6H6N2O

>  <MolWeight> (130)
122.12464

>  <Cat> (130)
S4710

>  <Name> (130)
Picolinamide

>  <Synonyms> (130)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (130)
PARP

>  <Form> (130)
Free Base

>  <CAS> (130)
1452-77-3

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

$$$$
MK4827.cdx
csChFnd80/10102309552D

 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> (131)
131

>  <Formula> (131)
C19H20N4O

>  <MolWeight> (131)
320.3883

>  <Cat> (131)
S2741

>  <Name> (131)
MK-4827(Niraparib)

>  <Synonyms> (131)
N/A

>  <Target> (131)
PARP

>  <Form> (131)
Free Base

>  <CAS> (131)
1038915-60-4

>  <URL> (131)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/10102309552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  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
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C14H12O4

>  <MolWeight> (132)
244.24268

>  <Cat> (132)
S4739

>  <Name> (132)
Oxyresveratrol

>  <Synonyms> (132)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (132)
Others

>  <Form> (132)
Free Base

>  <CAS> (132)
29700-22-9

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

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/10102309552D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0014    0.0000 C   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
    1.2137    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C7H5ClO3

>  <MolWeight> (133)
172.5658

>  <Cat> (133)
S3691

>  <Name> (133)
4-Chloro-2-hydroxybenzoic acid

>  <Synonyms> (133)
4-chloro salicylic acid

>  <Target> (133)
Others

>  <Form> (133)
free base

>  <CAS> (133)
5106-98-9

>  <URL> (133)
http://www.selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/10102309552D

  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> (134)
134

>  <Formula> (134)
C6H7NO2

>  <MolWeight> (134)
125.12528

>  <Cat> (134)
S3692

>  <Name> (134)
N-Ethylmaleimide (NEM)

>  <Synonyms> (134)
N/A

>  <Target> (134)
cysteine peptidases

>  <Form> (134)
free base

>  <CAS> (134)
128-53-0

>  <URL> (134)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/10102309552D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
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  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C7H11ClN2O2S

>  <MolWeight> (135)
222.69244

>  <Cat> (135)
S3697

>  <Name> (135)
Mafenide hydrochloride

>  <Synonyms> (135)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (135)
carbonic anhydrase

>  <Form> (135)
hydrochloride

>  <CAS> (135)
138-37-4

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

$$$$
S3610 Cordycepin.cdx
csChFnd80/10102309552D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C10H13N5O3

>  <MolWeight> (136)
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>  <Cat> (136)
S3610

>  <Name> (136)
Cordycepin

>  <Synonyms> (136)
N/A

>  <Target> (136)
Others

>  <Form> (136)
free base

>  <CAS> (136)
73-03-0

>  <URL> (136)
http://www.selleckchem.com/products/cordycepin.html

$$$$
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csChFnd80/10102309552D

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>  <Mol_ID> (137)
137

>  <Formula> (137)
C38H50N6O9S

>  <MolWeight> (137)
766.9034

>  <Cat> (137)
S3728

>  <Name> (137)
Grazoprevir

>  <Synonyms> (137)
MK5172

>  <Target> (137)
Hepatitis C Virus NS3/4A Protease

>  <Form> (137)
free base

>  <CAS> (137)
1350514-68-9

>  <URL> (137)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/10102309552D

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>  <Mol_ID> (138)
138

>  <Formula> (138)
C9H14N2O4S

>  <MolWeight> (138)
246.28346

>  <Cat> (138)
S3647

>  <Name> (138)
Mafenide Acetate

>  <Synonyms> (138)
N/A

>  <Target> (138)
carbonic anhydrase

>  <Form> (138)
acetate

>  <CAS> (138)
13009-99-9

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

$$$$
S3724 Velpatasvir.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C49H54N8O8

>  <MolWeight> (139)
883.00186

>  <Cat> (139)
S3724

>  <Name> (139)
Velpatasvir

>  <Synonyms> (139)
GS-5816

>  <Target> (139)
NS5A

>  <Form> (139)
free base

>  <CAS> (139)
1377049-84-7

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

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C27H45N5O5

>  <MolWeight> (140)
519.6767

>  <Cat> (140)
S3733

>  <Name> (140)
Boceprevir

>  <Synonyms> (140)
N/A

>  <Target> (140)
hepatitis C virus (HCV) protease

>  <Form> (140)
free base

>  <CAS> (140)
394730-60-0

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

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C11H12O5

>  <MolWeight> (141)
224.20998

>  <Cat> (141)
S3981

>  <Name> (141)
Sinapinic Acid

>  <Synonyms> (141)
Sinapic acid

>  <Target> (141)
Others

>  <Form> (141)
free base

>  <CAS> (141)
530-59-6

>  <URL> (141)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3835 Loganin.cdx
csChFnd80/10102309552D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C17H26O10

>  <MolWeight> (142)
390.38234

>  <Cat> (142)
S3835

>  <Name> (142)
Loganin

>  <Synonyms> (142)
Loganoside

>  <Target> (142)
AChE,BACE1,BChE

>  <Form> (142)
free base

>  <CAS> (142)
18524-94-2

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

$$$$
S3783 Echinacoside.cdx
csChFnd80/10102309552D

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   18.8796   13.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C35H46O20

>  <MolWeight> (143)
786.72774

>  <Cat> (143)
S3783

>  <Name> (143)
Echinacoside

>  <Synonyms> (143)
N/A

>  <Target> (143)
Others

>  <Form> (143)
free base

>  <CAS> (143)
82854-37-3

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

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/10102309552D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  6 14  2  0  0  0  0
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  8 16  2  0  0  0  0
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 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C16H18ClNO4

>  <MolWeight> (144)
323.77142

>  <Cat> (144)
S3800

>  <Name> (144)
Lycorine hydrochloride

>  <Synonyms> (144)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (144)
HCV proteases

>  <Form> (144)
hydrochloride

>  <CAS> (144)
2188-68-3

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

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/10102309552D

 58 65  0  0  0  0  0  0  0  0999 V2000
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   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
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 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
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 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C41H68O14

>  <MolWeight> (145)
784.97022

>  <Cat> (145)
S3901

>  <Name> (145)
Astragaloside IV

>  <Synonyms> (145)
AST-IV, AS-IV

>  <Target> (145)
Others

>  <Form> (145)
free base

>  <CAS> (145)
84687-43-4

>  <URL> (145)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/10102309552D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Others

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free base

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15291-76-6

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http://www.selleckchem.com/products/ginkgolide-c.html

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>  <Target> (147)
CXCR

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Octahydrochloride 

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155148-31-5

>  <URL> (147)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
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HDAC

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Free Base

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287383-59-9

>  <URL> (148)
https://www.selleckchem.com/products/scriptaid.html

$$$$
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MMP

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130370-60-4

>  <URL> (149)
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$$$$
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>  <Mol_ID> (150)
150

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C20H28N4O4

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Ilomastat (GM6001, Galardin)

>  <Synonyms> (150)
N/A

>  <Target> (150)
MMP

>  <Form> (150)
Free Base

>  <CAS> (150)
142880-36-2

>  <URL> (150)
https://www.selleckchem.com/products/gm6001.html

$$$$
TCID.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (151)
151

>  <Formula> (151)
C9H2Cl4O2

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S7140

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TCID

>  <Synonyms> (151)
UCH-L3 Inhibitor

>  <Target> (151)
DUB

>  <Form> (151)
Free Base

>  <CAS> (151)
30675-13-9

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

$$$$
IU1.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (152)
152

>  <Formula> (152)
C18H21FN2O

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300.3705432

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S7134

>  <Name> (152)
IU1

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N/A

>  <Target> (152)
Proteasome

>  <Form> (152)
Free Base

>  <CAS> (152)
314245-33-5

>  <URL> (152)
http://www.selleckchem.com/products/iu1.html

$$$$
LDN-57444.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (153)
153

>  <Formula> (153)
C17H11Cl3N2O3

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397.63984

>  <Cat> (153)
S7135

>  <Name> (153)
LDN-57444

>  <Synonyms> (153)
N/A

>  <Target> (153)
Proteasome

>  <Form> (153)
Free Base

>  <CAS> (153)
668467-91-2

>  <URL> (153)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
P005091(P5091) .cdx
csChFnd80/10102309552D

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>  <Mol_ID> (154)
154

>  <Formula> (154)
C12H7Cl2NO3S2

>  <MolWeight> (154)
348.22488

>  <Cat> (154)
S7132

>  <Name> (154)
P5091 (P005091)

>  <Synonyms> (154)
N/A

>  <Target> (154)
DUB

>  <Form> (154)
Free Base

>  <CAS> (154)
882257-11-6

>  <URL> (154)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
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>  <Mol_ID> (155)
155

>  <Formula> (155)
C26H45NO6S

>  <MolWeight> (155)
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>  <Cat> (155)
S3865

>  <Name> (155)
Taurochenodeoxycholic acid

>  <Synonyms> (155)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (155)
Others

>  <Form> (155)
free base

>  <CAS> (155)
516-35-8

>  <URL> (155)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/10102309552D

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    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (156)
156

>  <Formula> (156)
C16H17NO4

>  <MolWeight> (156)
287.31048

>  <Cat> (156)
S3903

>  <Name> (156)
Lycorine

>  <Synonyms> (156)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (156)
acetylcholinesterase 

>  <Form> (156)
free base

>  <CAS> (156)
476-28-8

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

$$$$
S4935 Asunaprevir.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C35H46ClN5O9S

>  <MolWeight> (157)
748.28584

>  <Cat> (157)
S4935

>  <Name> (157)
Asunaprevir

>  <Synonyms> (157)
BMS-650032

>  <Target> (157)
hepatitis C virus enzyme serine protease NS

>  <Form> (157)
free base

>  <CAS> (157)
630420-16-5

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

$$$$
S5015 Simeprevir.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C38H47N5O7S2

>  <MolWeight> (158)
749.93908

>  <Cat> (158)
S5015

>  <Name> (158)
TMC-435, TMC-435350

>  <Synonyms> (158)
TMC-435, TMC-435350

>  <Target> (158)
HCV NS3/4A protease

>  <Form> (158)
free base

>  <CAS> (158)
923604-59-5

>  <URL> (158)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/10102309552D

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    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C10H13N5O

>  <MolWeight> (159)
219.24312

>  <Cat> (159)
S4884

>  <Name> (159)
Trans-Zeatin

>  <Synonyms> (159)
(E)-Zeatin

>  <Target> (159)
Others

>  <CAS> (159)
1637-39-4

>  <URL> (159)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/10102309552D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8530    5.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4282    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8530    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    3.5110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4232    1.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2157    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2052    2.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5 10  1  1  0  0  0
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 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 20  1  0  0  0  0
 20 23  1  1  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C12H22O12

>  <MolWeight> (160)
358.29588

>  <Cat> (160)
S4964

>  <Name> (160)
Lactobionic acid

>  <Synonyms> (160)
Galactosylgluconic acid

>  <Target> (160)
Others

>  <CAS> (160)
96-82-2

>  <URL> (160)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/10102309552D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C15H12O2

>  <MolWeight> (161)
224.25458

>  <Cat> (161)
S4937

>  <Name> (161)
4'-Hydroxychalcone

>  <Synonyms> (161)
P-Cinnamoylphenol

>  <Target> (161)
Others

>  <Form> (161)
free base

>  <CAS> (161)
2657-25-2

>  <URL> (161)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
Sodium valproate.cdx
csChFnd80/10102309552D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 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    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
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   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
    4.8497    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
  5  8  2  0  0  0  0
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C8H15NaO2

>  <MolWeight> (162)
166.19327

>  <Cat> (162)
S1168

>  <Name> (162)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (162)
N/A 

>  <Target> (162)
GABA Receptor, HDAC

>  <CAS> (162)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (162)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/10102309552D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    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
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 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C18H21N5O2

>  <MolWeight> (163)
339.39164

>  <Cat> (163)
S2868

>  <Name> (163)
Alogliptin£¨SYR-322£©

>  <Synonyms> (163)
N/A

>  <Target> (163)
DPP-4

>  <Form> (163)
Free Base

>  <CAS> (163)
850649-61-5

>  <URL> (163)
http://www.selleckchem.com/products/alogliptin-syr-322.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/10102309552D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
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  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C18H21N5O2

>  <MolWeight> (164)
339.39164

>  <Cat> (164)
S5365

>  <Name> (164)
Alogliptin

>  <CAS> (164)
850649-61-5

$$$$
ACY-1215.cdx
csChFnd80/10102309552D

 32 34  0  0  0  0  0  0  0  0999 V2000
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885101-89-3

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http://www.selleckchem.com/products/gw9508.html

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1048371-03-4

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M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C22H22FN3O3

>  <MolWeight> (169)
395.4267832

>  <Cat> (169)
S7029

>  <Name> (169)
AZD2461

>  <Synonyms> (169)
N/A

>  <Target> (169)
PARP

>  <Form> (169)
Free Base

>  <CAS> (169)
1174043-16-3

>  <URL> (169)
https://www.selleckchem.com/products/azd2461.html

$$$$
SBC-115076.cdx
csChFnd80/10102309552D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C31H33N3O5

>  <MolWeight> (170)
527.61082

>  <Cat> (170)
S7976

>  <Name> (170)
SBC-115076

>  <Synonyms> (170)
N/A

>  <Target> (170)
Others

>  <Form> (170)
Free Base

>  <CAS> (170)
489415-96-5

>  <URL> (170)
http://www.selleckchem.com/products/sbc-115076.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/10102309552D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1051    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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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  6 10  1  6  0  0  0
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 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C10H17ClN2O4S3

>  <MolWeight> (171)
360.90098

>  <Cat> (171)
S1375

>  <Name> (171)
Dorzolamide HCL

>  <Synonyms> (171)
Trusopt, Cosopt

>  <Target> (171)
Carbonic Anhydrase

>  <Form> (171)
Hydrochloride

>  <CAS> (171)
130693-82-2

>  <URL> (171)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Sodium butyrate.cdx
csChFnd80/10102309552D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C4H7NaO2

>  <MolWeight> (172)
110.08695

>  <Cat> (172)
S1999

>  <Name> (172)
Sodium butyrate

>  <Synonyms> (172)
Butyric acid sodium salt

>  <Target> (172)
HDAC

>  <Form> (172)
Sodium Salt

>  <CAS> (172)
156-54-7

>  <URL> (172)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Tranexamic acid.cdx
csChFnd80/10102309552D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C8H15NO2

>  <MolWeight> (173)
157.2102

>  <Cat> (173)
S1875

>  <Name> (173)
Tranexamic acid (Transamin)

>  <Synonyms> (173)
Cyklokapron 

>  <Form> (173)
Free Base

>  <CAS> (173)
1197-18-8

>  <URL> (173)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
P22077.cdx
csChFnd80/10102309552D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2618    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
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M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C12H7F2NO3S2

>  <MolWeight> (174)
315.3156864

>  <Cat> (174)
S7133

>  <Name> (174)
P22077

>  <Synonyms> (174)
N/A

>  <Target> (174)
DUB

>  <Form> (174)
Free Base

>  <CAS> (174)
1247819-59-5

>  <URL> (174)
http://www.selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/10102309552D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    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
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66701-25-5

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6754-58-1

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PARP

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Free Base

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1380672-07-0

>  <URL> (179)
http://www.selleckchem.com/products/g007-lk.html

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PF-03084014 (PF-3084014)

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N/A

>  <Target> (180)
Gamma-secretase

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Free Base

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1290543-63-3

>  <URL> (180)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

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181

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VR23

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N/A

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Proteasome

>  <Form> (181)
Free Base

>  <CAS> (181)
1624602-30-7

>  <URL> (181)
http://www.selleckchem.com/products/vr23.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/10102309552D

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182

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C8H16O2

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144.21144

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S3944

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Valproic acid

>  <Synonyms> (182)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (182)
HDAC1

>  <Form> (182)
free base

>  <CAS> (182)
99-66-1

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

$$$$
WT161.cdx
csChFnd80/10102309552D

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183

>  <Formula> (183)
C27H30N4O3

>  <MolWeight> (183)
458.5521

>  <Cat> (183)
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WT161

>  <Synonyms> (183)
N/A

>  <Target> (183)
HDAC1,2,6

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free base

>  <CAS> (183)
1206731-57-8

>  <URL> (183)
http://www.selleckchem.com/products/wt161.html

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csChFnd80/10102309552D

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MMP

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2044451

>  <URL> (184)
http://www.selleckchem.com/products/nsc-405020.html

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SKI II (SphK-I2).cdx
csChFnd80/10102309552D

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SphK-I2, Sphingosine Kinase Inhibitor 2

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S1P Receptor

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Free Base

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312636-16-1

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

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RGFP966.cdx
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C21H19FN4O

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RGFP966

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N/A

>  <Target> (186)
HDAC

>  <Form> (186)
Free Base

>  <CAS> (186)
1396841-57-8

>  <URL> (186)
http://www.selleckchem.com/products/rgfp966.html

$$$$
bentiromide.cdx
csChFnd80/10102309552D

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C23H20N2O5

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bentiromide

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N/A

>  <Target> (187)
Others

>  <Form> (187)
Free Base

>  <CAS> (187)
37106-97-1

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

$$$$
terfenadine.cdx
csChFnd80/10102309552D

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terfenadine

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>  <Target> (188)
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50679-08-8

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

$$$$
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csChFnd80/10102309552D

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>  <Mol_ID> (189)
189

>  <Formula> (189)
C11H6BrCl2NO3S2

>  <MolWeight> (189)
415.11024

>  <Cat> (189)
S7326

>  <Name> (189)
Tasisulam (LY573636)

>  <Synonyms> (189)
LY573636

>  <Target> (189)
Caspase

>  <Form> (189)
Free Base

>  <CAS> (189)
519055-62-0

>  <URL> (189)
http://www.selleckchem.com/products/tasisulam.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C20H25N3O2

>  <MolWeight> (190)
339.4314

>  <Cat> (190)
S7292

>  <Name> (190)
RG2833 (RGFP109)

>  <Synonyms> (190)
N/A

>  <Target> (190)
HDAC

>  <Form> (190)
Free Base

>  <CAS> (190)
1215493-56-3

>  <URL> (190)
http://www.selleckchem.com/products/rg2833-rgfp109.html

$$$$
FLI-06.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (191)
191

>  <Formula> (191)
C25H30N2O5

>  <MolWeight> (191)
438.5161

>  <Cat> (191)
S7399

>  <Name> (191)
FLI-06

>  <Synonyms> (191)
N/A

>  <Target> (191)
Gamma-secretase

>  <Form> (191)
Free Base

>  <CAS> (191)
313967-18-9

>  <URL> (191)
http://www.selleckchem.com/products/fli-06.html

$$$$
Atglistatin.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C17H21N3O

>  <MolWeight> (192)
283.36814

>  <Cat> (192)
S7364

>  <Name> (192)
Atglistatin

>  <Synonyms> (192)
N/A

>  <Target> (192)
Lipase

>  <Form> (192)
Free Base

>  <CAS> (192)
1469924-27-3

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

$$$$
LM-3229 ME 0328.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (193)
193

>  <Formula> (193)
C19H19N3O2

>  <MolWeight> (193)
321.37306

>  <Cat> (193)
S7438

>  <Name> (193)
ME0328

>  <Synonyms> (193)
N/A

>  <Target> (193)
PARP

>  <Form> (193)
Free Base

>  <CAS> (193)
1445251-22-8

>  <URL> (193)
http://www.selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/10102309552D

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   11.1037    2.7999    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
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  1  3  1  0  0  0  0
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C17H30N2O5

>  <MolWeight> (194)
342.4305

>  <Cat> (194)
S7393

>  <Name> (194)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (194)
E-64d

>  <Target> (194)
Cysteine Protease

>  <Form> (194)
Free Base

>  <CAS> (194)
88321-09-9

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

$$$$
LM-3267.cdx
csChFnd80/10102309552D

 25 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
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  1  2  2  0  0  0  0
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  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C19H23N3O3

>  <MolWeight> (195)
341.40422

>  <Cat> (195)
S7473

>  <Name> (195)
Nexturastat A

>  <Synonyms> (195)
N/A

>  <Target> (195)
Nexturastat A

>  <Form> (195)
Free Base

>  <CAS> (195)
1403783-31-2

>  <URL> (195)
http://www.selleckchem.com/products/nexturastat-a.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/10102309552D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
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 11 14  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C15H26N2O5

>  <MolWeight> (196)
314.37734

>  <Cat> (196)
S7392

>  <Name> (196)
Loxistatin Acid (E-64C)

>  <Synonyms> (196)
NSC 694279, EP 475

>  <Target> (196)
Cysteine Protease

>  <Form> (196)
Free Base

>  <CAS> (196)
76684-89-4

>  <URL> (196)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Trelagliptin.cdx
csChFnd80/10102309552D

 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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M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C18H20FN5O2

>  <MolWeight> (197)
357.3821032

>  <Cat> (197)
S7513

>  <Name> (197)
Trelagliptin

>  <Synonyms> (197)
SYR-472

>  <Target> (197)
DPP-4

>  <Form> (197)
Free Base

>  <CAS> (197)
865759-25-7

>  <URL> (197)
http://www.selleckchem.com/products/trelagliptin.html

$$$$
Z-FA-FMK.cdx
csChFnd80/10102309552D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C21H23FN2O4

>  <MolWeight> (198)
386.4167232

>  <Cat> (198)
S7391

>  <Name> (198)
Z-FA-FMK

>  <Synonyms> (198)
N/A

>  <Target> (198)
Cysteine Protease

>  <Form> (198)
Free Base

>  <CAS> (198)
197855-65-5

>  <URL> (198)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
ML323.cdx
csChFnd80/10102309552D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Serine Protease

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848141-11-7

>  <URL> (200)
http://www.selleckchem.com/products/avelestat-azd9668.html

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Free Base

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1109276-89-2

>  <URL> (201)
http://www.selleckchem.com/products/pf-04620110.html

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1401223-22-0

>  <URL> (202)
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    1.2124    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    5.0820    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  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C8H11ClFNO2S

>  <MolWeight> (203)
239.6948432

>  <Cat> (203)
S7378

>  <Name> (203)
AEBSF HCl

>  <Synonyms> (203)
N/A

>  <Target> (203)
Serine Protease

>  <Form> (203)
Hydrochloride

>  <CAS> (203)
30827-99-7

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

$$$$
MALT1 inhibitor.cdx
csChFnd80/10102309552D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    7.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    8.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    9.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   11.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    9.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   10.6731    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  1  1  0  0  0  0
  4  6  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 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  7  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 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  6  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C19H17Cl3N4O3

>  <MolWeight> (204)
455.72228

>  <Cat> (204)
S7429

>  <Name> (204)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (204)
N/A

>  <Target> (204)
MALT

>  <Form> (204)
Free Base

>  <CAS> (204)
1047953-91-2

>  <URL> (204)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/10102309552D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   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
    8.4871    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    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
 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 19  1  0  0  0  0
 12 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 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
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C26H37N5O5

>  <MolWeight> (205)
499.60248

>  <Cat> (205)
S7434

>  <Name> (205)
TAPI-1

>  <Synonyms> (205)
N/A

>  <Target> (205)
Others

>  <Form> (205)
Free Base

>  <CAS> (205)
171235-71-5

>  <URL> (205)
http://www.selleckchem.com/products/tapi-1.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/10102309552D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    0.0000    0.0000 R   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
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
 18 26  2  0  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C20H38N6O4R

>  <MolWeight> (206)
426.55352

>  <Cat> (206)
S7380

>  <Name> (206)
Leupeptin Hemisulfate

>  <Synonyms> (206)
N/A

>  <Target> (206)
Serine Protease

>  <Form> (206)
Free Base

>  <CAS> (206)
103476-89-7

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

$$$$
TMP269.cdx
csChFnd80/10102309552D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6277    4.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3625    4.3229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4104    6.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2333    7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638    9.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2715    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486    8.0660    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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 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 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
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 31 32  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C25H21F3N4O3S

>  <MolWeight> (207)
514.5194496

>  <Cat> (207)
S7324

>  <Name> (207)
TMP269

>  <Synonyms> (207)
N/A

>  <Target> (207)
HDAC

>  <Form> (207)
Free Base

>  <CAS> (207)
1314890-29-3

>  <URL> (207)
http://www.selleckchem.com/products/tmp269.html

$$$$
Pepstatin A.cdx
csChFnd80/10102309552D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   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
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  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
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    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    5.6000    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
   10.9119    3.5000    0.0000 O   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
    8.4870    6.3000    0.0000 C   0  0  2  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
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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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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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  6  0  0  0
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 17 23  1  0  0  0  0
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 23 30  1  1  0  0  0
 29 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
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
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 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C34H63N5O9

>  <MolWeight> (208)
685.89212

>  <Cat> (208)
S7381

>  <Name> (208)
Pepstatin A

>  <Synonyms> (208)
N/A

>  <Target> (208)
HIV Protease

>  <Form> (208)
Free Base

>  <CAS> (208)
26305-03-3

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

$$$$
SB-3CT.cdx
csChFnd80/10102309552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6119    0.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    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
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 18 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C15H14O3S2

>  <MolWeight> (209)
306.39986

>  <Cat> (209)
S7430

>  <Name> (209)
SB-3CT

>  <Synonyms> (209)
N/A

>  <Target> (209)
MMP

>  <Form> (209)
Free Base

>  <CAS> (209)
292605-14-2

>  <URL> (209)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
PD 151746 .cdx
csChFnd80/10102309552D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    6.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C11H8FNO2S

>  <MolWeight> (210)
237.2501232

>  <Cat> (210)
S7424

>  <Name> (210)
PD 151746

>  <Synonyms> (210)
N/A

>  <Target> (210)
Cysteine Protease

>  <Form> (210)
Free Base

>  <CAS> (210)
179461-52-0

>  <URL> (210)
http://www.selleckchem.com/products/pd-151746.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/10102309552D

 39 40  0  0  0  0  0  0  0  0999 V2000
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    0.8333    3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    4.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    5.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    6.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    7.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    5.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6759    6.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    4.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3652    4.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7784    4.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7788    2.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9209    1.3933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2005    1.9732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3381    3.3713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1961    4.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6132    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037    1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1487    1.9568    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   22.5487    1.9568    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C23H34N3Na2O10P

>  <MolWeight> (211)
589.483461

>  <Cat> (211)
S7382

>  <Name> (211)
Phosphoramidon Disodium Salt

>  <Synonyms> (211)
N/A

>  <Target> (211)
Others

>  <Form> (211)
Disodium Salt

>  <CAS> (211)
164204-38-0

>  <URL> (211)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/10102309552D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C15H22N2O3

>  <MolWeight> (212)
278.34678

>  <Cat> (212)
S7595

>  <Name> (212)
Santacruzamate A (CAY10683)

>  <Synonyms> (212)
N/A

>  <Target> (212)
HDAC

>  <Form> (212)
Free Base

>  <CAS> (212)
1477949-42-0

>  <URL> (212)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C31H42FN3O12

>  <MolWeight> (213)
667.6764832

>  <Cat> (213)
S7312

>  <Name> (213)
Z-DEVD-FMK

>  <Synonyms> (213)
Caspase-3 Inhibitor

>  <Target> (213)
Caspase

>  <Form> (213)
Free Base

>  <CAS> (213)
210344-95-9

>  <URL> (213)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
Tasquinimod .cdx
csChFnd80/10102309552D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    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> (214)
214

>  <Formula> (214)
C20H17F3N2O4

>  <MolWeight> (214)
406.3551896

>  <Cat> (214)
S7617

>  <Name> (214)
Tasquinimod

>  <Synonyms> (214)
ABR-215050

>  <Target> (214)
HDAC

>  <Form> (214)
Free Base

>  <CAS> (214)
254964-60-8

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

$$$$
Anacardic Acid.cdx
csChFnd80/10102309552D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C22H36O3

>  <MolWeight> (215)
348.51944

>  <Cat> (215)
S7582

>  <Name> (215)
Anacardic Acid

>  <Synonyms> (215)
6-pentadecylsalicylic Acid

>  <Target> (215)
Histone Acetyltransferase

>  <Form> (215)
Free Base

>  <CAS> (215)
16611-84-0

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

$$$$
MG 101.cdx
csChFnd80/10102309552D

 28 27  0  0  0  0  0  0  0  0999 V2000
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   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8497    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
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 25  1  0  0  0  0
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 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C20H37N3O4

>  <MolWeight> (216)
383.52548

>  <Cat> (216)
S7386

>  <Name> (216)
MG-101 (ALLN)

>  <Synonyms> (216)
Calpain inhibitor-1

>  <Target> (216)
Cysteine Protease

>  <Form> (216)
Oxalate

>  <CAS> (216)
110044-82-1

>  <URL> (216)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/10102309552D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C13H10O2

>  <MolWeight> (217)
198.2173

>  <Cat> (217)
S7593

>  <Name> (217)
Splitomicin

>  <Synonyms> (217)
N/A

>  <Target> (217)
Sirtuin

>  <Form> (217)
Free Base

>  <CAS> (217)
1384339

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

$$$$
GSK650394.cdx
csChFnd80/10102309552D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
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 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C25H22N2O2

>  <MolWeight> (218)
382.45438

>  <Cat> (218)
S7209

>  <Name> (218)
GSK650394

>  <Synonyms> (218)
N/A

>  <Target> (218)
Others

>  <Form> (218)
Free Base

>  <CAS> (218)
890842-28-1

>  <URL> (218)
http://www.selleckchem.com/products/gsk650394.html

$$$$
Heparin sodium.cdx
csChFnd80/10102309552D

 85 87  0  0  0  0  0  0  0  0999 V2000
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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C33H47N3O39R4S6-8

>  <MolWeight> (219)
1302.11298

>  <Cat> (219)
S1346

>  <Name> (219)
Heparin sodium

>  <Synonyms> (219)
N/A

>  <Target> (219)
Others

>  <Form> (219)
Sodium salt

>  <CAS> (219)
2608411

>  <URL> (219)
http://www.selleckchem.com/products/Heparin-sodium.html

$$$$
PJ34.cdx
csChFnd80/10102309552D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C17H18ClN3O2

>  <MolWeight> (220)
331.79672

>  <Cat> (220)
S7300

>  <Name> (220)
PJ34 hcl

>  <Synonyms> (220)
N/A

>  <Target> (220)
PARP

>  <Form> (220)
Hydrochloride

>  <CAS> (220)
344458-15-7

>  <URL> (220)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
3469-LCZ696.cdx
csChFnd80/10102309552D

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A   66
5/2H2O
M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C48H58N6Na3O8R+3

>  <MolWeight> (221)
915.97883

>  <Cat> (221)
S7678

>  <Name> (221)
LCZ696

>  <Synonyms> (221)
N/A

>  <Target> (221)
RAAS

>  <Form> (221)
Sodium salt hydrate

>  <CAS> (221)
936623-90-4

>  <URL> (221)
http://www.selleckchem.com/products/lcz696.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/10102309552D

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1256388-51-8

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HDAC

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>  <CAS> (223)
1045792-66-2

>  <URL> (223)
http://www.selleckchem.com/products/cay10603.html

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HDAC

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Free Base

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910462-43-0

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (227)
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>  <Formula> (227)
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XEN445

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N/A

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Lipase

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Free Base

>  <CAS> (227)
1515856-92-4

>  <URL> (227)
http://www.selleckchem.com/products/xen445.html

$$$$
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228

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C20H30N2O4

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Calpeptin

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N/A

>  <Target> (228)
Cysteine Protease

>  <Form> (228)
Free Base

>  <CAS> (228)
117591-20-5

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

$$$$
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HDAC

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1440209-96-0

>  <URL> (229)
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$$$$
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>  <Mol_ID> (235)
235

>  <Formula> (235)
C39H52N4O6

>  <MolWeight> (235)
672.85338

>  <Cat> (235)
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>  <Name> (235)
L-685,458

>  <Synonyms> (235)
N/A

>  <Target> (235)
Gamma-secretase

>  <Form> (235)
Free Base

>  <CAS> (235)
292632-98-5

>  <URL> (235)
http://www.selleckchem.com/products/l-685-458.html

$$$$
NVP-TNKS656.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (236)
236

>  <Formula> (236)
C27H34N4O5

>  <MolWeight> (236)
494.58266

>  <Cat> (236)
S7238

>  <Name> (236)
NVP-TNKS656

>  <Synonyms> (236)
N/A

>  <Target> (236)
PARP

>  <Form> (236)
Free Base

>  <CAS> (236)
1419949-20-4

>  <URL> (236)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/10102309552D

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>  <Mol_ID> (237)
237

>  <Formula> (237)
C21H28FN3O7

>  <MolWeight> (237)
453.4613232

>  <Cat> (237)
S8102

>  <Name> (237)
Z-VAD(OH)-FMK

>  <Synonyms> (237)
N/A

>  <Target> (237)
Caspase

>  <Form> (237)
Free Base

>  <CAS> (237)
161401-82-7

>  <URL> (237)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Q-VD-OPh.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C26H25F2N3O6

>  <MolWeight> (238)
513.4900064

>  <Cat> (238)
S7311

>  <Name> (238)
Q-VD-Oph

>  <Synonyms> (238)
N/A

>  <Target> (238)
Caspase

>  <Form> (238)
Free Base

>  <CAS> (238)
1135695-98-5

>  <URL> (238)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C20H22N2O7S

>  <MolWeight> (239)
434.46288

>  <Cat> (239)
S8136

>  <Name> (239)
Sivelestat (ONO-5046)

>  <Synonyms> (239)
ONO5046, LY544349, EI546

>  <Target> (239)
Serine Protease

>  <Form> (239)
Free Base

>  <CAS> (239)
127373-66-4

>  <URL> (239)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
FPS-ZM1.cdx
csChFnd80/10102309552D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C20H22ClNO

>  <MolWeight> (240)
327.84778

>  <Cat> (240)
S8185

>  <Name> (240)
FPS-ZM1

>  <Synonyms> (240)
N/A

>  <Target> (240)
Others

>  <Form> (240)
Free Base

>  <CAS> (240)
945714-67-0

>  <URL> (240)
http://www.selleckchem.com/products/fps-zm1.html

$$$$
IMR-1.cdx
csChFnd80/10102309552D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C15H15NO5S2

>  <MolWeight> (241)
353.4133

>  <Cat> (241)
S8280

>  <Name> (241)
IMR-1

>  <Synonyms> (241)
N/A

>  <Target> (241)
Gamma-secretase

>  <Form> (241)
Free Base

>  <CAS> (241)
310456-65-6

>  <URL> (241)
http://www.selleckchem.com/products/imr-1.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C26H27F4N3O7

>  <MolWeight> (242)
569.5020928

>  <Cat> (242)
S7775

>  <Name> (242)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (242)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (242)
Caspase

>  <Form> (242)
Free Base

>  <CAS> (242)
254750-02-2

>  <URL> (242)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (243)
243

>  <Formula> (243)
C26H28N4O4S

>  <MolWeight> (243)
492.58992

>  <Cat> (243)
S7625

>  <Name> (243)
MK-4827(Niraparib) tosylate

>  <Synonyms> (243)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (243)
PARP

>  <Form> (243)
4-?methylbenzen

>  <CAS> (243)
1038915-73-9

>  <URL> (243)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/10102309552D

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244

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C13H7Cl2N3O

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292.12018

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S8323

>  <Name> (244)
ITSA-1 (ITSA1)

>  <Synonyms> (244)
N/A

>  <Target> (244)
HDAC

>  <Form> (244)
Free Base

>  <CAS> (244)
200626-61-5

>  <URL> (244)
http://www.selleckchem.com/products/itsa-1-itsa1.html

$$$$
Epoxomicin.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (245)
245

>  <Formula> (245)
C28H50N4O7

>  <MolWeight> (245)
554.7192

>  <Cat> (245)
S7038

>  <Name> (245)
Epoxomicin (BU-4061T)

>  <Synonyms> (245)
N/A

>  <Target> (245)
Proteasome

>  <Form> (245)
Free Base

>  <CAS> (245)
134381-21-8

>  <URL> (245)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

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No structure
M  END
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246

>  <Formula> (246)
R

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>  <Name> (246)
Aprotinin

>  <Synonyms> (246)
N/A

>  <Target> (246)
Serine Protease

>  <CAS> (246)
9087-70-1

>  <URL> (246)
http://www.selleckchem.com/products/aprotinin.html

$$$$
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 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C19H18F5N5O5S

>  <MolWeight> (247)
523.433736

>  <Cat> (247)
S8173

>  <Name> (247)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (247)
MK-8931

>  <Target> (247)
BACE

>  <Form> (247)
Trifluoroacetat

>  <CAS> (247)
1286770-55-5(free base)

>  <URL> (247)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
Shikonin.cdx
csChFnd80/10102309552D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 10  9  1  0  0  0  0
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 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (248)
248

>  <Formula> (248)
C16H16O5

>  <MolWeight> (248)
288.29524

>  <Cat> (248)
S8279

>  <Name> (248)
Shikonin

>  <Synonyms> (248)
N/A

>  <Target> (248)
Others

>  <Form> (248)
Free Base

>  <CAS> (248)
517-89-5

>  <URL> (248)
http://www.selleckchem.com/products/shikonin.html

$$$$

csChFnd80/10102309552D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   12.1260    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  2  0  0  0  0
  7  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 14  6  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 18 11  1  0  0  0  0
 12 17  1  0  0  0  0
 21 13  1  0  0  0  0
 14 22  1  0  0  0  0
 24 15  2  0  0  0  0
 23 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 22 21  2  0  0  0  0
 25 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C20H25N3O2

>  <MolWeight> (249)
339.4314

>  <Cat> (249)
S1073

>  <Name> (249)
BML210/CAY10433

>  <Synonyms> (249)
N/A

>  <Target> (249)
HDAC

>  <Form> (249)
Free Base

>  <CAS> (249)
537034-17-6

>  <URL> (249)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
BGP-15.cdx
csChFnd80/10102309552D

 22 21  0  0  0  0  0  0  0  0999 V2000
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   10.6725    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8849    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0973    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5222    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7347    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  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
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C14H24Cl2N4O2

>  <MolWeight> (250)
351.27196

>  <Cat> (250)
S8370

>  <Name> (250)
BGP-15 2HCl

>  <Synonyms> (250)
N/A

>  <Target> (250)
PARP

>  <Form> (250)
dihydrochloride

>  <CAS> (250)
66611-37-8

>  <URL> (250)
http://www.selleckchem.com/products/bgp-15.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/10102309552D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  2  4  1  0  0  0  0
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  6  5  1  6  0  0  0
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  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
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 13 11  1  1  0  0  0
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 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C19H31N3O6

>  <MolWeight> (251)
397.46594

>  <Cat> (251)
S7420

>  <Name> (251)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (251)
Cathepsin B Inhibitor IV

>  <Target> (251)
Cysteine Protease

>  <Form> (251)
Free Base

>  <CAS> (251)
147859-80-1

>  <URL> (251)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/10102309552D

 31 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (252)
252

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C26H28N4O

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S8193

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N/A

>  <Target> (252)
BACE

>  <Form> (252)
Free Base

>  <CAS> (252)
1383982-64-6

>  <URL> (252)
http://www.selleckchem.com/products/azd3293-ly3314814.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (253)
253

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C10H9NaO4

>  <MolWeight> (253)
216.16583

>  <Cat> (253)
S4740

>  <Name> (253)
Sodium ferulate

>  <Synonyms> (253)
Ferulic acid sodium salt

>  <Target> (253)
Thrombin

>  <Form> (253)
Sodium salt

>  <CAS> (253)
24276-84-4

>  <URL> (253)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
LY3039478.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (254)
254

>  <Formula> (254)
C22H23F3N4O4

>  <MolWeight> (254)
464.4376296

>  <Cat> (254)
S7169

>  <Name> (254)
LY3039478

>  <Synonyms> (254)
N/A

>  <Target> (254)
Gamma-secretase

>  <Form> (254)
Free Base

>  <CAS> (254)
1421438-81-4

>  <URL> (254)
http://www.selleckchem.com/products/ly3039478.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/10102309552D

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>  <Mol_ID> (255)
255

>  <Formula> (255)
C14H17Cl2N5O4S

>  <MolWeight> (255)
422.28688

>  <Cat> (255)
S8457

>  <Name> (255)
UK-371804 HCl

>  <Synonyms> (255)
UK-371804 HCl

>  <Target> (255)
Serine Protease

>  <Form> (255)
hydrochloride

>  <CAS> (255)
256476-36-5

>  <URL> (255)
http://www.selleckchem.com/products/uk-371804-hcl.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/10102309552D

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>  <Mol_ID> (256)
256

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C24H26ClN5O3

>  <MolWeight> (256)
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>  <Cat> (256)
S8464

>  <Name> (256)
Citarinostat (ACY-241)

>  <Synonyms> (256)
HDAC-IN-2

>  <Target> (256)
HDAC

>  <Form> (256)
Free Base

>  <CAS> (256)
1316215-12-9

>  <URL> (256)
http://www.selleckchem.com/products/citarinostat-acy-241.html

$$$$
E7449.cdx
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1140964-99-3

>  <URL> (257)
http://www.selleckchem.com/products/e7449.html

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1262417-51-5

>  <URL> (258)
http://www.selleckchem.com/products/nms-p118.html

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DUB

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free base

>  <CAS> (259)
1431280-51-1

>  <URL> (259)
http://www.selleckchem.com/products/vlx1570.html

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169332-60-9

>  <URL> (260)
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1286770-55-5

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

$$$$
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262

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C17H20F2N4O3S

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Omarigliptin (MK-3102)

>  <Synonyms> (262)
N/A

>  <Target> (262)
DPP-4

>  <Form> (262)
free base
free base

>  <CAS> (262)
1226781-44-7

>  <URL> (262)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
TMP195.cdx
csChFnd80/10102309552D

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263

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C23H19F3N4O3

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TMP195

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TFMO 2

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HDAC9,HDAC7,HDAC4,HDAC5

>  <Form> (263)
free base

>  <CAS> (263)
1314891-22-9

>  <URL> (263)
http://www.selleckchem.com/products/tmp195.html

$$$$
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csChFnd80/10102309552D

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C22H19FN4O2

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>  <Name> (264)
Tucidinostat (Chidamide)

>  <Synonyms> (264)
HBI-8000, CS-055

>  <Target> (264)
HDAC3,HDAC10,HDAC1,HDAC2 

>  <Form> (264)
free base

>  <CAS> (264)
743420-02-2

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

$$$$
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M  END
>  <Mol_ID> (265)
265

>  <Formula> (265)
C24H27N3O2

>  <MolWeight> (265)
389.49008

>  <Cat> (265)
S8420

>  <Name> (265)
R-IMPP

>  <Synonyms> (265)
N/A

>  <Target> (265)
PCSK9 

>  <Form> (265)
free base

>  <CAS> (265)
no cas

>  <URL> (265)
http://www.selleckchem.com/products/r-impp.html

$$$$
ACY-738.cdx
csChFnd80/10102309552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    6.0622    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
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   12.1244    1.4000    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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M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C14H14N4O2

>  <MolWeight> (266)
270.28656

>  <Cat> (266)
S8648

>  <Name> (266)
ACY-738

>  <Synonyms> (266)
N/A

>  <Target> (266)
HDAC6

>  <Form> (266)
free base

>  <CAS> (266)
1375465-91-0

>  <URL> (266)
http://www.selleckchem.com/products/acy-738.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/10102309552D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C6H6O4

>  <MolWeight> (267)
142.10944

>  <Cat> (267)
S5174

>  <Name> (267)
Kojic acid

>  <Synonyms> (267)
N/A

>  <Target> (267)
Tyrosinase

>  <Form> (267)
free base

>  <CAS> (267)
501-30-4

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

$$$$
S5159 Doxycycline.cdx
csChFnd80/10102309552D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
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 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C22H24N2O8

>  <MolWeight> (268)
444.43456

>  <Cat> (268)
S5159

>  <Name> (268)
Doxycycline

>  <Synonyms> (268)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (268)
Antifection

>  <Form> (268)
free base

>  <CAS> (268)
564-25-0

>  <URL> (268)
http://www.selleckchem.com/products/doxycycline.html

$$$$
NGP 555.cdx
csChFnd80/10102309552D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8205    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.5912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3923    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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 18  9  2  0  0  0  0
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 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C23H23FN4S

>  <MolWeight> (269)
406.5189232

>  <Cat> (269)
S8603

>  <Name> (269)
NGP 555

>  <Synonyms> (269)
N/A

>  <Target> (269)
¦Ã-secretase

>  <Form> (269)
free base

>  <CAS> (269)
1304630-27-0

>  <URL> (269)
http://www.selleckchem.com/products/npg-555.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/10102309552D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C25H39NO3

>  <MolWeight> (270)
401.58206

>  <Cat> (270)
S4930

>  <Name> (270)
Cetilistat

>  <Synonyms> (270)
ATL962

>  <Target> (270)
pancreatic lipase

>  <Form> (270)
free base

>  <CAS> (270)
282526-98-1

>  <URL> (270)
http://www.selleckchem.com/products/cetilistat.html

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/10102309552D

 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
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    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 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
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 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C22H26FN5O6

>  <MolWeight> (271)
475.4701432

>  <Cat> (271)
S5063

>  <Name> (271)
Trelagliptin succinate

>  <Synonyms> (271)
N/A

>  <Target> (271)
DPP-4

>  <Form> (271)
succinate

>  <CAS> (271)
1029877-94-8

>  <URL> (271)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/10102309552D

 56 59  0  0  0  0  0  0  0  0999 V2000
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   30.8602    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1862    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230    5.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168    4.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8800    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153    3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195    5.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.6558    4.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3243    6.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0869    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1534    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4515    3.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   36.9540    5.5975    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
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  1  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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 27 18  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
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 33 36  1  0  0  0  0
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 46 50  1  0  0  0  0
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 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C40H52Cl2N8O6

>  <MolWeight> (272)
811.79688

>  <Cat> (272)
S5062

>  <Name> (272)
Daclatasvir Digydrochloride

>  <Synonyms> (272)
N/A

>  <Target> (272)
HCV Protease

>  <Form> (272)
dihydrochloride 

>  <CAS> (272)
1009119-65-6

>  <URL> (272)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/10102309552D

 36 37  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C23H38N6O6S

>  <MolWeight> (273)
526.64942

>  <Cat> (273)
S5074

>  <Name> (273)
Argatroban Monohydrate

>  <Synonyms> (273)
Argatroban hydrate, Argipidine

>  <Target> (273)
Thrombin

>  <CAS> (273)
141396-28-3

>  <URL> (273)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/10102309552D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C16H15F6N5O

>  <MolWeight> (274)
407.3136192

>  <Cat> (274)
S5079

>  <Name> (274)
Sitagliptin

>  <Synonyms> (274)
MK-0431

>  <Target> (274)
DPP-4

>  <Form> (274)
free base

>  <CAS> (274)
486460-32-6

>  <URL> (274)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/10102309552D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C20H20FKN6O5

>  <MolWeight> (275)
482.5067032

>  <Cat> (275)
S5245

>  <Name> (275)
Raltegravir potassium

>  <Synonyms> (275)
N/A

>  <Target> (275)
Integrase,HIV Protease

>  <Form> (275)
potassium salt

>  <CAS> (275)
871038-72-1

>  <URL> (275)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C10H13FN2O5

>  <MolWeight> (276)
260.2190232

>  <Cat> (276)
S5307

>  <Name> (276)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (276)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (276)
HCV Protease

>  <Form> (276)
free base

>  <CAS> (276)
863329-66-2

>  <URL> (276)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/10102309552D

 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C50H67N7O8

>  <MolWeight> (277)
894.10908

>  <Cat> (277)
S5403

>  <Name> (277)
Ombitasvir(ABT-267)

>  <Synonyms> (277)
N/A

>  <Target> (277)
HCV Protease

>  <Form> (277)
free base

>  <CAS> (277)
1258226-87-7

>  <URL> (277)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C40H43N7O7S

>  <MolWeight> (278)
765.87712

>  <Cat> (278)
S5404

>  <Name> (278)
Paritaprevir(ABT-450)

>  <Synonyms> (278)
N/A

>  <Target> (278)
HCV Protease

>  <Form> (278)
free base

>  <CAS> (278)
1216941-48-8

>  <URL> (278)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/10102309552D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C26H27N3O5S

>  <MolWeight> (279)
493.57468

>  <Cat> (279)
S5402

>  <Synonyms> (279)
N/A

>  <Target> (279)
HCV Protease

>  <Form> (279)
free base

>  <CAS> (279)
1132935-63-7

>  <URL> (279)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/10102309552D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6391    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C13H11N2NaO2

>  <MolWeight> (280)
250.22841

>  <Cat> (280)
S5252

>  <Name> (280)
Ozagrel sodium

>  <Synonyms> (280)
KCT-0809, Cataclot, Xanbo 

>  <Target> (280)
Thrombin

>  <CAS> (280)
189224-26-8

>  <URL> (280)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5250 Darunavir.cdx
csChFnd80/10102309552D

 40 43  0  0  0  0  0  0  0  0999 V2000
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   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    3.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2075    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
  5  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
  6  4  1  0  0  0  0
 26  4  1  0  0  0  0
  4 39  1  1  0  0  0
 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 12 11  1  0  0  0  0
 11 24  1  6  0  0  0
 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 29  2  0  0  0  0
 25 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C27H37N3O7S

>  <MolWeight> (281)
547.66358

>  <Cat> (281)
S5250

>  <Name> (281)
Darunavir

>  <Synonyms> (281)
TMC114

>  <Target> (281)
HIV Protease

>  <Form> (281)
free base

>  <CAS> (281)
206361-99-1

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

$$$$
S5286 Ramatroban.cdx
csChFnd80/10102309552D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611    5.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    4.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9694    5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C21H21FN2O4S

>  <MolWeight> (282)
416.4658432

>  <Cat> (282)
S5286

>  <Name> (282)
Ramatroban

>  <Synonyms> (282)
BAY u 3405

>  <Target> (282)
Thrombin

>  <Form> (282)
free base

>  <CAS> (282)
116649-85-5

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

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/10102309552D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 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
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C12H9ClO2S

>  <MolWeight> (283)
252.71666

>  <Cat> (283)
S5438

>  <Name> (283)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (283)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (283)
HDAC

>  <Form> (283)
free base

>  <CAS> (283)
1623-93-4

>  <URL> (283)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5465 Morroniside.cdx
csChFnd80/10102309552D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14  7  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C17H26O11

>  <MolWeight> (284)
406.38174

>  <Cat> (284)
S5465

>  <Name> (284)
Morroniside

>  <Synonyms> (284)
N/A

>  <Target> (284)
Others

>  <Form> (284)
free base

>  <CAS> (284)
25406-64-8

>  <URL> (284)
http://selleckchem.com/products/morroniside.html

$$$$
S5543 1, 10-Phenanthroline monohydrate.cdx
csChFnd80/10102309552D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7963    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    0.0000    0.0000 O   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  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C12H10N2O

>  <MolWeight> (285)
198.2206

>  <Cat> (285)
S5543

>  <Name> (285)
1, 10-Phenanthroline monohydrate

>  <Synonyms> (285)
Phenanthroline monohydrate

>  <Target> (285)
Others

>  <Form> (285)
hydrate 

>  <CAS> (285)
5144-89-8

>  <URL> (285)
http://selleckchem.com/products/1-10-phenanthroline-monohydrate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/10102309552D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   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 O   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
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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
    0.0000    2.1000    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C7H4O6

>  <MolWeight> (286)
184.10306

>  <Cat> (286)
S5579

>  <Name> (286)
Chelidonic acid

>  <Synonyms> (286)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (286)
Immunology & Inflammation related

>  <Form> (286)
free base

>  <CAS> (286)
99-32-1

>  <URL> (286)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5584 Citronellol.cdx
csChFnd80/10102309552D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    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
    8.4870    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
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C10H20O

>  <MolWeight> (287)
156.2652

>  <Cat> (287)
S5584

>  <Name> (287)
Citronellol

>  <Synonyms> (287)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (287)
Others

>  <Form> (287)
free base

>  <CAS> (287)
106-22-9

>  <URL> (287)
http://selleckchem.com/products/citronellol.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/10102309552D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    4.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    2.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1319    4.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3448    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    7.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3442    6.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9844    7.0046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  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
  2  7  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
 10 12  2  0  0  0  0
 11 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 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 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
 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
 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C23H22ClN5O3

>  <MolWeight> (288)
451.90548

>  <Cat> (288)
S5388

>  <Name> (288)
Betrixaban

>  <Synonyms> (288)
PRT054021

>  <Target> (288)
factor Xa(fXa)

>  <Form> (288)
free base

>  <CAS> (288)
330942-05-7

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

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/10102309552D

 40 41  0  0  0  0  0  0  0  0999 V2000
    9.7129    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    8.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    4.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.9051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.8048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9264    4.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    4.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7809    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7809    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5687    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3519    6.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9942    7.0086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9264    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5286    4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5286    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9465    4.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    0.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9465    2.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  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
  2  7  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
 10 12  2  0  0  0  0
 11 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 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 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
 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
 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C27H26ClN5O7

>  <MolWeight> (289)
567.97764

>  <Cat> (289)
S5389

>  <Name> (289)
Betrixaban maleate

>  <Synonyms> (289)
N/A

>  <Target> (289)
factor Xa?(fXa)

>  <Form> (289)
maleate

>  <CAS> (289)
936539-80-9

>  <URL> (289)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/10102309552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    2.2305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2395    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  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
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  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
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C10H7N3O4S

>  <MolWeight> (290)
265.24528

>  <Cat> (290)
S5394

>  <Name> (290)
 Tizoxanide

>  <Target> (290)
HCV Protease

>  <Form> (290)
free base

>  <CAS> (290)
173903-47-4

>  <URL> (290)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/10102309552D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C9H10O5

>  <MolWeight> (291)
198.1727

>  <Cat> (291)
S5550

>  <Name> (291)
Ethyl gallate

>  <Synonyms> (291)
N/A

>  <Target> (291)
NF-¦ÊB

>  <CAS> (291)
831-61-8

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

$$$$
Edoxaban.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C31H40ClN7O8S2

>  <MolWeight> (292)
738.2744

>  <Cat> (292)
S7280

>  <Name> (292)
Edoxaban

>  <Synonyms> (292)
DU-176b

>  <Target> (292)
Factor Xa

>  <Form> (292)
Tosylate hydrate

>  <CAS> (292)
1229194-11-9

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

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C8H6N2O

>  <MolWeight> (293)
146.14604

>  <Cat> (293)
S9360

>  <Name> (293)
4-Hydroxyquinazoline

>  <Form> (293)
free base

>  <CAS> (293)
491-36-1

$$$$

csChFnd80/10102309552D

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M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C32H40O8

>  <MolWeight> (294)
552.6552

>  <Cat> (294)
S9410

>  <Name> (294)
Euphorbia factor L1

>  <CAS> (294)
76376-43-7

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/10102309552D

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 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
 19  6  1  0  0  0  0
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 11  7  1  0  0  0  0
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 20  8  1  0  0  0  0
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M  END
>  <Mol_ID> (295)
295

>  <Formula> (295)
C20H20O8

>  <MolWeight> (295)
388.368

>  <Cat> (295)
S9421

>  <Name> (295)
Demethylnobiletin

>  <Form> (295)
free base

>  <CAS> (295)
2174-59-6

$$$$

csChFnd80/10102309552D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (296)
296

>  <Formula> (296)
C8H16N2O4

>  <MolWeight> (296)
204.22364

>  <Cat> (296)
S5905

>  <Name> (296)
Suberohydroxamic acid

>  <Synonyms> (296)
suberic bishydroxamic acid

>  <Target> (296)
HDAC

>  <Form> (296)
Free Base

>  <CAS> (296)
38937-66-5

>  <URL> (296)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/10102309552D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (297)
297

>  <Formula> (297)
C19H25N7O2

>  <MolWeight> (297)
383.4475

>  <Cat> (297)
S5909

>  <Name> (297)
Anagliptin

>  <Synonyms> (297)
N/A

>  <Target> (297)
DPP-4

>  <Form> (297)
Free Base

>  <CAS> (297)
739366-20-2

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

$$$$

csChFnd80/10102309552D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (298)
298

>  <Formula> (298)
C16H11Cl2FO2

>  <MolWeight> (298)
325.1617432

>  <Cat> (298)
S7323

>  <Name> (298)
CHF 5074

>  <Synonyms> (298)
N/A

>  <Target> (298)
Gamma-secretase

>  <Form> (298)
Free Base

>  <CAS> (298)
749269-83-8

>  <URL> (298)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/10102309552D

 22 26  0  0  0  0  0  0  0  0999 V2000
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 12  6  1  0  0  0  0
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M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C16H15FN4O

>  <MolWeight> (299)
298.3149032

>  <Cat> (299)
S8592

>  <Name> (299)
Pamiparib (BGB-290)

>  <Synonyms> (299)
N/A

>  <Target> (299)
PARP

>  <Form> (299)
Free Base

>  <CAS> (299)
1446261-44-4

>  <URL> (299)
http://www.selleckchem.com/products/bgb-290.html

$$$$
S9052 Auraptene.cdx
csChFnd80/10102309552D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C19H22O3

>  <MolWeight> (300)
298.37618

>  <Cat> (300)
S9052

>  <Name> (300)
Auraptene

>  <Form> (300)
free base

>  <CAS> (300)
495-02-3

$$$$
S9075 Mulberroside A.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C26H32O14

>  <MolWeight> (301)
568.52388

>  <Cat> (301)
S9075

>  <Name> (301)
Mulberroside A

>  <Form> (301)
free base

>  <CAS> (301)
102841-42-9

$$$$
S9089 Magnoflorine.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C20H24NO4+

>  <MolWeight> (302)
342.40886

>  <Cat> (302)
S9089

>  <Name> (302)
Magnoflorine

>  <Form> (302)
free base

>  <CAS> (302)
88273

$$$$
S9095 Senegenin.cdx
csChFnd80/10102309552D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C30H45ClO6

>  <MolWeight> (303)
537.1277

>  <Cat> (303)
S9095

>  <Name> (303)
Senegenin

>  <Form> (303)
free base

>  <CAS> (303)
2469-34-3

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (304)
304

>  <Formula> (304)
C32H50O5

>  <MolWeight> (304)
514.7364

>  <Cat> (304)
S9097

>  <Name> (304)
Alisol B Acetate

>  <Form> (304)
free base

>  <CAS> (304)
26575-95-1

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/10102309552D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C16H12O7

>  <MolWeight> (305)
316.26228

>  <Cat> (305)
S9111

>  <Name> (305)
Isorhamnetin

>  <Form> (305)
free base

>  <CAS> (305)
480-19-3

$$$$
S9162 Rubimaillin.cdx
csChFnd80/10102309552D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C17H16O4

>  <MolWeight> (306)
284.30654

>  <Cat> (306)
S9162

>  <Name> (306)
Rubimaillin

>  <CAS> (306)
55481-88-4

$$$$
S9275 Isoguanosine.cdx
csChFnd80/10102309552D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C10H13N5O5

>  <MolWeight> (307)
283.24072

>  <Cat> (307)
S9275

>  <Name> (307)
Isoguanosine

>  <Form> (307)
free base

>  <CAS> (307)
1818-71-9

$$$$
S9276 Alisol B.cdx
csChFnd80/10102309552D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C30H48O4

>  <MolWeight> (308)
472.69972

>  <Cat> (308)
S9276

>  <Name> (308)
Alisol B

>  <Form> (308)
free base

>  <CAS> (308)
18649-93-9

$$$$
S9284 Aloesin.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (309)
309

>  <Formula> (309)
C19H22O9

>  <MolWeight> (309)
394.37258

>  <Cat> (309)
S9284

>  <Name> (309)
Aloesin

>  <Form> (309)
free base

>  <CAS> (309)
30861-27-9

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C10H14O2

>  <MolWeight> (310)
166.21696

>  <Cat> (310)
S4997

>  <Name> (310)
4-Butylresorcinol

>  <Target> (310)
Tyrosinase

>  <CAS> (310)
18979-61-8

>  <URL> (310)
http://selleckchem.com/products/.html

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C36H62O8

>  <MolWeight> (311)
622.87268

>  <Cat> (311)
S9036

>  <Name> (311)
(20R)Ginsenoside Rh2

>  <Form> (311)
free base

>  <CAS> (311)
112246-15-8

$$$$
S9042 Wedelolactone.cdx
csChFnd80/10102309552D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (312)
312

>  <Formula> (312)
C16H10O7

>  <MolWeight> (312)
314.2464

>  <Cat> (312)
S9042

>  <Name> (312)
Wedelolactone

>  <Form> (312)
free base

>  <CAS> (312)
524-12-9

$$$$
S9010 Bevirimat.cdx
csChFnd80/10102309552D

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174022-42-5

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csChFnd80/10102309552D

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260264-93-5

>  <URL> (316)
http://selleckchem.com/products/gi254023x.html

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M  END
>  <Mol_ID> (317)
317

>  <Formula> (317)
C49H55N9O7

>  <MolWeight> (317)
882.0171

>  <Cat> (317)
S5652

>  <Name> (317)
Elbasvir

>  <Synonyms> (317)
MK8742

>  <Target> (317)
HCV Protease

>  <Form> (317)
free base

>  <CAS> (317)
1370468-36-2

>  <URL> (317)
http://selleckchem.com/products/elbasvir.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/10102309552D

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M  END
>  <Mol_ID> (318)
318

>  <Formula> (318)
C20H21N3O2

>  <MolWeight> (318)
335.39964

>  <Cat> (318)
S8049

>  <Name> (318)
Tubastatin A

>  <Target> (318)
others

>  <CAS> (318)
1252003-15-8

>  <URL> (318)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/10102309552D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C5H3N3

>  <MolWeight> (319)
105.09742

>  <Cat> (319)
S5611

>  <Name> (319)
2-cyano-Pyrimidine

>  <Synonyms> (319)
N/A

>  <Target> (319)
Cysteine Protease

>  <Form> (319)
Free Base

>  <CAS> (319)
14080-23-0

>  <URL> (319)
http://www.selleckchem.com/products/2-cyano-pyrimidine.html

$$$$

csChFnd80/10102309552D

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M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C16H16N4O2S2

>  <MolWeight> (320)
360.45384

>  <Cat> (320)
S5696

>  <Name> (320)
JNJ0966

>  <Synonyms> (320)
N/A

>  <Target> (320)
Others

>  <Form> (320)
Free Base

>  <CAS> (320)
315705-75-0

>  <URL> (320)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/10102309552D

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M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C38H46F4N6O9S

>  <MolWeight> (321)
838.8652528

>  <Cat> (321)
S5720

>  <Name> (321)
Glecaprevir

>  <Synonyms> (321)
N/A

>  <Target> (321)
HCV Protease

>  <Form> (321)
Free Base

>  <CAS> (321)
1365970-03-1

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

$$$$

csChFnd80/10102309552D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (322)
322

>  <Formula> (322)
C12H12N2

>  <MolWeight> (322)
184.23708

>  <Cat> (322)
S5752

>  <Name> (322)
Abametapir

>  <Synonyms> (322)
HA-44, BRN 0123183

>  <Target> (322)
Others

>  <Form> (322)
Free Base

>  <CAS> (322)
1762-34-1

>  <URL> (322)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/10102309552D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C6H11NOS2

>  <MolWeight> (323)
177.28764

>  <Cat> (323)
S5771

>  <Name> (323)
sulforaphane

>  <Synonyms> (323)
N/A

>  <Target> (323)
Nrf2

>  <Form> (323)
Free Base

>  <CAS> (323)
4478-93-7

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

$$$$

csChFnd80/10102309552D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C11H15BrN2O

>  <MolWeight> (324)
271.1536

>  <Cat> (324)
S5810

>  <Name> (324)
UF010

>  <Synonyms> (324)
N/A

>  <Target> (324)
HDAC

>  <Form> (324)
Free Base

>  <CAS> (324)
537672-41-6 

>  <URL> (324)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/10102309552D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C15H16N2O2

>  <MolWeight> (325)
256.29974

>  <Cat> (325)
S8773

>  <Name> (325)
TH34

>  <Synonyms> (325)
N/A

>  <Target> (325)
HDAC

>  <Form> (325)
Free Base

>  <CAS> (325)
2196203-96-8

>  <URL> (325)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/10102309552D

 50 53  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (326)
326

>  <Formula> (326)
C36H49N5O8S

>  <MolWeight> (326)
711.86796

>  <Cat> (326)
S9567

>  <Name> (326)
Indinavir Sulfate

>  <Synonyms> (326)
Crixivan, L-735524, MK-639

>  <Target> (326)
HIV Protease

>  <Form> (326)
Sulfate

>  <CAS> (326)
157810-81-6

>  <URL> (326)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/10102309552D

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 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C10H10O2

>  <MolWeight> (327)
162.1852

>  <Cat> (327)
S6221

>  <Name> (327)
Methyl cinnamate

>  <Synonyms> (327)
N/A

>  <Target> (327)
Others

>  <Form> (327)
free base

>  <CAS> (327)
103-26-4

>  <URL> (327)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/10102309552D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    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
    6.0622    2.1000    0.0000 C   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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   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
    0.0000    1.4000    0.0000 O   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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C5H6O5

>  <MolWeight> (328)
146.09814

>  <Cat> (328)
S6237

>  <Name> (328)
2-Ketoglutaric acid

>  <Synonyms> (328)
alpha-ketoglutarate, alpha-ketoglutaric acid, 2-oxoglutaric acid

>  <Target> (328)
Others

>  <Form> (328)
free base

>  <CAS> (328)
328-50-7

>  <URL> (328)
http://www.selleck.cn/products/2-ketoglutaric-acid.html

$$$$

csChFnd80/10102309552D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.6988    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  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C2H4O3

>  <MolWeight> (329)
76.05136

>  <Cat> (329)
S6272

>  <Name> (329)
Glycolic acid

>  <Synonyms> (329)
dicarbonous acid, hydroxyacetic acid, hydroacetic acid 

>  <Target> (329)
Others

>  <Form> (329)
free base

>  <CAS> (329)
79-14-1

>  <URL> (329)
http://www.selleck.cn/products/glycolic-acid.html

$$$$

csChFnd80/10102309552D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.3623    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8225    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    2.1543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8149    2.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2026    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9026    1.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2719    1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4126    3.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1390    3.7412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6210    3.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0367    3.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4576    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    3.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4578    3.8845    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  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  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 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 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
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C25H26N8O2S2

>  <MolWeight> (330)
534.65634

>  <Cat> (330)
S8778

>  <Name> (330)
UPGL00004

>  <Synonyms> (330)
N/A

>  <Target> (330)
Glutaminase

>  <Form> (330)
free base

>  <CAS> (330)
1890169-95-5

>  <URL> (330)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/10102309552D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   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
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  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
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    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
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  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
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C21H19ClNO4+

>  <MolWeight> (331)
384.83286

>  <Cat> (331)
S1292

>  <Name> (331)
Chelerythrine Chloride

>  <Synonyms> (331)
N/A

>  <Target> (331)
PKC

>  <Form> (331)
Chloride

>  <CAS> (331)
3895-92-9

>  <URL> (331)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/10102309552D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 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
    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 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
    2.4249    7.7000    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
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    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 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  3  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
  8 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 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C21H20N4O

>  <MolWeight> (332)
344.4097

>  <Cat> (332)
S6417

>  <Name> (332)
GK921

>  <Synonyms> (332)
N/A

>  <Target> (332)
Glutaminase

>  <Form> (332)
Free Base

>  <CAS> (332)
1025015-40-0

>  <URL> (332)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/10102309552D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6430    6.3103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    7.7175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    5.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

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HDAC

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Free Base

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1816294-67-3

>  <URL> (333)
http://www.selleck.cn/products/sr4370.html

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334

>  <Formula> (334)
C19H28Cl2N4O2

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N/A

>  <Target> (334)
HDAC

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1236199-60-2

>  <URL> (334)
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335

>  <Formula> (335)
C25H25N3O2S

>  <MolWeight> (335)
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>  <Cat> (335)
S6501

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NVP 231

>  <Synonyms> (335)
N/A

>  <Target> (335)
Others

>  <Form> (335)
free base

>  <CAS> (335)
362003-83-6

>  <URL> (335)
http://www.selleck.cn/products/nvp-231.html

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>  <Target> (336)
BACE

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free base

>  <CAS> (336)
333745-53-2

>  <URL> (336)
http://www.selleck.cn/products/lx2343.html

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>  <Formula> (337)
C21H24N4O4

>  <MolWeight> (337)
396.43966

>  <Cat> (337)
S8743

>  <Name> (337)
SKLB-23bb

>  <Synonyms> (337)
N/A

>  <Target> (337)
HDAC

>  <Form> (337)
free base

>  <CAS> (337)
1815580-06-3

>  <URL> (337)
http://www.selleck.cn/products/sklb-23bb.html

$$$$

csChFnd80/10102309552D

 40 41  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 39  2  0  0  0  0
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  4  6  1  0  0  0  0
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 10 25  1  0  0  0  0
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M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C25H34CaN3O9PS

>  <MolWeight> (338)
623.668921

>  <Cat> (338)
S6581

>  <Name> (338)
Fosamprenavir calcium salt

>  <Synonyms> (338)
N/A

>  <Target> (338)
HIV Protease

>  <Form> (338)
Calcium salt

>  <CAS> (338)
226700-81-8

>  <URL> (338)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/10102309552D

 42 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C29H34Cl2N6O3S2

>  <MolWeight> (339)
649.65466

>  <Cat> (339)
S6624

>  <Name> (339)
Avatrombopag

>  <Synonyms> (339)
N/A

>  <Target> (339)
Thrombin

>  <Form> (339)
Free Base

>  <CAS> (339)
570406-98-3

>  <URL> (339)
http://www.selleck.cn/products/avatrombopag.html

$$$$

csChFnd80/10102309552D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C24H23N7O4

>  <MolWeight> (340)
473.48392

>  <Cat> (340)
S6625

>  <Name> (340)
Temsavir (BMS-626529)

>  <Synonyms> (340)
N/A

>  <Target> (340)
HIV Protease

>  <Form> (340)
Free Base

>  <CAS> (340)
701213-36-7

>  <URL> (340)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/10102309552D

 15 16  0  0  0  0  0  0  0  0999 V2000
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Autophagy

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39122-38-8

>  <URL> (341)
http://www.selleck.cn/products/nsc-185058.html

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342

>  <Formula> (342)
C24H18F3N3O3S2

>  <MolWeight> (342)
517.5432296

>  <Cat> (342)
S6748

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ML364

>  <Synonyms> (342)
N/A

>  <Target> (342)
DUB

>  <Form> (342)
Free Base

>  <CAS> (342)
1991986-30-1

>  <URL> (342)
http://www.selleck.cn/products/ml364.html

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343

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C10H23BN2O6S

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BXCL701, L-valinyl-L-boroproline

>  <Target> (343)
DPP-4

>  <Form> (343)
Free Base

>  <CAS> (343)
150080-09-4

>  <URL> (343)
http://www.selleck.cn/products/talabostat.html

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 24 25  0  0  0  0  0  0  0  0999 V2000
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344

>  <Formula> (344)
C19H23N3O2

>  <MolWeight> (344)
325.40482

>  <Cat> (344)
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NKL 22

>  <Synonyms> (344)
N/A

>  <Target> (344)
HDAC

>  <Form> (344)
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>  <CAS> (344)
537034-15-4

>  <URL> (344)
http://www.selleck.cn/products/nkl-22.html

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>  <MolWeight> (345)
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>  <Target> (345)
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2374313-54-7

>  <URL> (345)
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    1.2124    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
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  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
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 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C17H16BrF4NO2

>  <MolWeight> (346)
422.2120528

>  <Cat> (346)
S8904

>  <Name> (346)
USP25/28 inhibitor AZ1

>  <Synonyms> (346)
N/A

>  <Target> (346)
DUB

>  <Form> (346)
Free Base

>  <CAS> (346)
2165322-94-9

>  <URL> (346)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

$$$$

csChFnd80/10102309552D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    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
    2.4249    3.5000    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
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 F   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
  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
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 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
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C15H14FN3O2

>  <MolWeight> (347)
287.2889632

>  <Cat> (347)
S8962

>  <Name> (347)
BRD3308

>  <Synonyms> (347)
N/A

>  <Target> (347)
HDAC

>  <Form> (347)
Free Base

>  <CAS> (347)
1550053-02-5

>  <URL> (347)
http://www.selleckchem.com/products/brd3308.html

$$$$

csChFnd80/10102309552D

 14 16  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  2  0  0  0  0
  2 11  2  0  0  0  0
M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C12H8N2

>  <MolWeight> (348)
180.20532

>  <Cat> (348)
S6830

>  <Name> (348)
o-Phenanthroline

>  <Synonyms> (348)
1,10-Phenanthroline, phen

>  <Target> (348)
MMP

>  <Form> (348)
Free Base

>  <CAS> (348)
66-71-7

>  <URL> (348)
http://www.selleckchem.com/products/o-phenanthroline.html

$$$$

csChFnd80/10102309552D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6997    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 30  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 24  2  0  0  0  0
 15 25  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
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 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 28  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C26H27N3O2

>  <MolWeight> (349)
413.51148

>  <Cat> (349)
S0118

>  <Name> (349)
SBC-1107326

>  <Synonyms> (349)
N/A

>  <Target> (349)
PCSK9

>  <Form> (349)
Free Base

>  <CAS> (349)
1629166-02-4

>  <URL> (349)
http://www.selleckchem.com/products/sbc-1107326.html

$$$$

csChFnd80/10102309552D

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
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  4 25  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 17 20  2  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
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 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C16H17F2N3O3S

>  <MolWeight> (350)
369.3862864

>  <Cat> (350)
S0769

>  <Name> (350)
MMP-9-IN-1

>  <Synonyms> (350)
OUN87710

>  <Target> (350)
MMP

>  <Form> (350)
Free Base

>  <CAS> (350)
502887-71-0

>  <URL> (350)
http://www.selleckchem.com/products/mmp-9-in-1.html

$$$$

csChFnd80/10102309552D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C21H22ClNO

>  <MolWeight> (351)
339.85848

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157654-67-6

>  <URL> (351)
http://www.selleckchem.com/products/nsc-632839.html

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csChFnd80/10102309552D

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 12  8  1  1  0  0  0
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352

>  <Formula> (352)
C22H29N3O7

>  <MolWeight> (352)
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>  <Cat> (352)
S8892

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JHU395

>  <Synonyms> (352)
N/A

>  <Target> (352)
Others

>  <Form> (352)
Free Base

>  <CAS> (352)
2079938-92-2

>  <URL> (352)
http://www.selleckchem.com/products/jhu395.html

$$$$

csChFnd80/10102309552D

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353

>  <Formula> (353)
C16H10ClF3N2O

>  <MolWeight> (353)
338.7116096

>  <Cat> (353)
S0076

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ABX464

>  <Target> (353)
Anti-infection

>  <Form> (353)
free base

>  <CAS> (353)
1258453-75-6

>  <URL> (353)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/10102309552D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 28 30  1  0  0  0  0
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>  <Mol_ID> (354)
354

>  <Formula> (354)
C23H33N5O2

>  <MolWeight> (354)
411.54042

>  <Cat> (354)
S0194

>  <Name> (354)
Balicatib

>  <Target> (354)
Cysteine Protease

>  <Form> (354)
free base

>  <CAS> (354)
354813-19-7

>  <URL> (354)
http://www.selleckchem.com/products/balicatib.html

$$$$

csChFnd80/10102309552D

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>  <Mol_ID> (355)
355

>  <Formula> (355)
C17H9NO3

>  <MolWeight> (355)
275.25826

>  <Cat> (355)
S0399

>  <Name> (355)
SJB2-043

>  <Target> (355)
DUB

>  <Form> (355)
free base

>  <CAS> (355)
63388-44-3

>  <URL> (355)
http://www.selleckchem.com/products/sjb2-043.html

$$$$

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 10 27  2  0  0  0  0
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 16 12  1  1  0  0  0
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 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  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
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C21H30N3NaO8S

>  <MolWeight> (356)
507.53297

>  <Cat> (356)
S0475

>  <Name> (356)
GC376

>  <Target> (356)
3C-Like Protease

>  <Form> (356)
free base

>  <CAS> (356)
1416992-39-6

>  <URL> (356)
http://www.selleckchem.com/products/gc376-sodium.html

$$$$

csChFnd80/10102309552D

 32 34  0  0  0  0  0  0  0  0999 V2000
    5.2325    2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3055    3.3050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9344    4.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  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  2  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  7 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
 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> (357)
357

>  <Formula> (357)
C22H22F3N3O4

>  <MolWeight> (357)
449.4229896

>  <Cat> (357)
S0709

>  <Name> (357)
Tubastatin A TFA

>  <Target> (357)
HDAC

>  <Form> (357)
trifluoroacetate

>  <CAS> (357)
1239262-52-2

>  <URL> (357)
http://www.selleckchem.com/products/tubastatin-a-tfa.html

$$$$

csChFnd80/10102309552D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  3  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C14H10F2N6

>  <MolWeight> (358)
300.2662064

>  <Cat> (358)
S0722

>  <Name> (358)
Cruzain-IN-1

>  <Target> (358)
Cysteine Protease

>  <Form> (358)
free base

>  <CAS> (358)
1199523-24-4

>  <URL> (358)
http://www.selleckchem.com/products/cruzain-in-1.html

$$$$

csChFnd80/10102309552D

 28 30  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
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    2.8098    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5931    3.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 10  1  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C23H40N2O3

>  <MolWeight> (359)
392.5753

>  <Cat> (359)
S0752

>  <Name> (359)
AUDA

>  <Target> (359)
Epoxide Hydrolase

>  <Form> (359)
free base

>  <CAS> (359)
479413-70-2

>  <URL> (359)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/10102309552D

 10 10  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (360)
360

>  <Formula> (360)
C7H7NO2

>  <MolWeight> (360)
137.13598

>  <Cat> (360)
S3220

>  <Name> (360)
Trigonelline

>  <Target> (360)
Phospholipase (e.g. 

>  <Form> (360)
free base

>  <CAS> (360)
535-83-1

>  <URL> (360)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/10102309552D

 32 37  0  0  0  0  0  0  0  0999 V2000
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   10.8126    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6175    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  1  1  1  0  0  0
 13  2  1  1  0  0  0
  2 29  1  0  0  0  0
 26  3  1  1  0  0  0
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  4 32  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 14  1  0  0  0  0
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 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
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 17 20  1  0  0  0  0
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 18 23  1  6  0  0  0
 21 25  1  0  0  0  0
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 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C26H34O6

>  <MolWeight> (361)
442.54456

>  <Cat> (361)
S3224

>  <Name> (361)
Cinobufagin

>  <Target> (361)
ATM/ATR

>  <Form> (361)
free base

>  <CAS> (361)
470-37-1

>  <URL> (361)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/10102309552D

 28 33  0  0  0  0  0  0  0  0999 V2000
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   12.6176    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  8  1  1  1  0  0  0
 24  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C24H32O4

>  <MolWeight> (362)
384.50848

>  <Cat> (362)
S3238

>  <Name> (362)
Resibufogenin

>  <Target> (362)
RIP kinase

>  <Form> (362)
free base

>  <CAS> (362)
465-39-4

>  <URL> (362)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/10102309552D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  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  8  1  0  0  0  0
 12 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
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  1  0  0  0
M  END
>  <Mol_ID> (363)
363

>  <Formula> (363)
C20H23NO4

>  <MolWeight> (363)
341.40092

>  <Cat> (363)
S3249

>  <Name> (363)
Corypalmine

>  <Target> (363)
PREP

>  <Form> (363)
free base

>  <CAS> (363)
27313-86-6, 13063-54-2

>  <URL> (363)
http://www.selleckchem.com/products/corypalmine.html

$$$$

csChFnd80/10102309552D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
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 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  1  0  0  0
 33 32  1  1  0  0  0
 35 40  1  6  0  0  0
 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C27H30O15

>  <MolWeight> (364)
594.5181

>  <Cat> (364)
S3267

>  <Name> (364)
Kaempferol-3-O-rutinoside

>  <Target> (364)
Apoptosis related

>  <Form> (364)
free base

>  <CAS> (364)
17650-84-9

>  <URL> (364)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/10102309552D

 30 35  0  0  0  0  0  0  0  0999 V2000
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    3.4732    9.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373    1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    5.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   12.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  9  7  1  6  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 18 25  2  0  0  0  0
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 24 25  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C23H23NO6

>  <MolWeight> (365)
409.43182

>  <Cat> (365)
S3269

>  <Name> (365)
Acetylcorynoline

>  <Target> (365)
Anti-infection

>  <Form> (365)
free base

>  <CAS> (365)
18797-80-3

>  <URL> (365)
http://www.selleckchem.com/products/acetylcorynoline.html

$$$$

csChFnd80/10102309552D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  1 12  1  0  0  0  0
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  6  3  1  1  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C12H16O4

>  <MolWeight> (366)
224.25304

>  <Cat> (366)
S3275

>  <Name> (366)
Senkyunolide I

>  <Target> (366)
ERK

>  <Form> (366)
free base

>  <CAS> (366)
94596-28-8

>  <URL> (366)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/10102309552D

 49 54  0  0  0  0  0  0  0  0999 V2000
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 29 25  1  0  0  0  0
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 33 27  1  0  0  0  0
 16 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  3 37  1  1  0  0  0
 17 38  1  1  0  0  0
 25 39  1  1  0  0  0
 26 40  1  1  0  0  0
 32 41  1  1  0  0  0
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 15 44  1  6  0  0  0
 19 45  1  6  0  0  0
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 31 48  1  6  0  0  0
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M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C36H58O10

>  <MolWeight> (367)
650.83972

>  <Cat> (367)
S3287

>  <Name> (367)
Rosamultin

>  <Target> (367)
HIV Protease

>  <Form> (367)
free base

>  <CAS> (367)
88515-58-6

>  <URL> (367)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/10102309552D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6499    7.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7096    6.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  2  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
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  4 23  1  1  0  0  0
M  END
>  <Mol_ID> (368)
369

>  <Formula> (368)
C20H20N2O

>  <MolWeight> (368)
304.3856

>  <Cat> (368)
S6845

>  <Name> (368)
GRL0617

>  <Target> (368)
DUB

>  <Form> (368)
free base

>  <CAS> (368)
1093070-16-6

>  <URL> (368)
http://www.selleckchem.com/products/grl0617.html

$$$$

csChFnd80/10102309552D

 37 39  0  0  0  0  0  0  0  0999 V2000
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370

>  <Formula> (369)
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free base

>  <CAS> (369)
1617495-03-0

>  <URL> (369)
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371

>  <Formula> (370)
C25H28Cl2N4O3

>  <MolWeight> (370)
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>  <Cat> (370)
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>  <Name> (370)
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>  <Target> (370)
DUB

>  <Form> (370)
free base

>  <CAS> (370)
1699750-95-2

>  <URL> (370)
http://www.selleckchem.com/products/eoai3402143.html

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372

>  <Formula> (371)
C17H12FN3

>  <MolWeight> (371)
277.2956832

>  <Cat> (371)
S6878

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GSK2643943A

>  <Target> (371)
DUB

>  <Form> (371)
free base

>  <CAS> (371)
2449301-27-1

>  <URL> (371)
http://www.selleckchem.com/products/gsk2643943a.html

$$$$

csChFnd80/10102309552D

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373

>  <Formula> (372)
C20H11N5OS

>  <MolWeight> (372)
369.39924

>  <Cat> (372)
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HI-TOPK-032

>  <Target> (372)
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>  <Form> (372)
free base

>  <CAS> (372)
487020-03-1

>  <URL> (372)
http://www.selleckchem.com/products/hi-topk-032.html

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339163-65-4

>  <URL> (373)
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    9.7033    4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    4.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   14.5495    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5532    4.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
 10  5  1  0  0  0  0
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  6 16  1  0  0  0  0
  8  7  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <Mol_ID> (374)
375

>  <Formula> (374)
C22H26N2O4

>  <MolWeight> (374)
382.45284

>  <Cat> (374)
S7394

>  <Name> (374)
MDL-28170

>  <Target> (374)
Cysteine Protease

>  <Form> (374)
free base

>  <CAS> (374)
88191-84-8

>  <URL> (374)
http://www.selleckchem.com/products/mdl-28170.html

$$$$

csChFnd80/10102309552D

 12 11  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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  2  0  0  0  0
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M  END
>  <Mol_ID> (375)
376

>  <Formula> (375)
C6H9N3O3

>  <MolWeight> (375)
171.15396

>  <Cat> (375)
S8620

>  <Name> (375)
6-Diazo-5-oxo-L-norleucine

>  <Target> (375)
Glutaminase

>  <Form> (375)
free base

>  <CAS> (375)
157-03-9

>  <URL> (375)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/10102309552D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (376)
377

>  <Formula> (376)
C18H18F2N2O4

>  <MolWeight> (376)
364.3433264

>  <Cat> (376)
S8824

>  <Name> (376)
EMD638683

>  <Target> (376)
Serine/threonin kina

>  <Form> (376)
free base

>  <CAS> (376)
1181770-72-8

>  <URL> (376)
http://www.selleckchem.com/products/emd638683.html

$$$$

csChFnd80/10102309552D

 18 20  0  0  0  0  0  0  0  0999 V2000
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378

>  <Formula> (377)
C15H12O3

>  <MolWeight> (377)
240.25398

>  <Cat> (377)
S9634

>  <Name> (377)
Phenoxodiol (Haginin E)

>  <Target> (377)
Caspase

>  <Form> (377)
free base

>  <CAS> (377)
81267-65-4

>  <URL> (377)
http://www.selleckchem.com/products/phenoxodiol.html

$$$$

csChFnd80/10102309552D

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M  END
>  <Mol_ID> (378)
379

>  <Formula> (378)
C57H65F5N10O8

>  <MolWeight> (378)
1113.180216

>  <Cat> (378)
S9641

>  <Name> (378)
Pibrentasvir (ABT-530)

>  <Target> (378)
HCV Protease

>  <Form> (378)
free base

>  <CAS> (378)
1353900-92-1

>  <URL> (378)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$

csChFnd80/10102309552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (379)
380

>  <Formula> (379)
C22H22N2O2

>  <MolWeight> (379)
346.42228

>  <Cat> (379)
S0515

>  <Name> (379)
PLpro inhibitor

>  <Synonyms> (379)
N/A

>  <Target> (379)
DUB. Anti-infection

>  <Form> (379)
Free Base

>  <CAS> (379)
1093070-14-4

>  <URL> (379)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/10102309552D

 69 76  0  0  0  0  0  0  0  0999 V2000
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 28 29  1  0  0  0  0
 19 64  1  0  0  0  0
  1  2  1  0  0  0  0
 19 65  1  0  0  0  0
 29 30  1  6  0  0  0
 61 66  1  0  0  0  0
  1  4  1  0  0  0  0
 61 67  2  0  0  0  0
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M  END
>  <Mol_ID> (380)
381

>  <Formula> (380)
C47H76O16

>  <MolWeight> (380)
897.09674

>  <Cat> (380)
S9262

>  <Name> (380)
Raddeanin A

>  <Synonyms> (380)
Raddeanin R3, NSC382873

>  <Target> (380)
HDAC

>  <Form> (380)
Free Base

>  <CAS> (380)
89412-79-3

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

$$$$

csChFnd80/10102309552D

 38 42  0  0  0  0  0  0  0  0999 V2000
   10.2098    9.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2200    9.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6697    2.2273    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8715    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8715    5.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    5.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    5.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0654    5.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977    3.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0695    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    7.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 23  5  1  0  0  0  0
  5  6  1  0  0  0  0
 26  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  1  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 18  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  1  0  0  0
 15 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 13  1  6  0  0  0
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 15 14  1  1  0  0  0
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 19 28  1  6  0  0  0
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 20 24  1  0  0  0  0
 23 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  5 38  1  6  0  0  0
M  END
>  <Mol_ID> (381)
382

>  <Formula> (381)
C30H48O6

>  <MolWeight> (381)
504.69852

>  <Cat> (381)
S9386

>  <Name> (381)
Polygalacic acid

>  <Synonyms> (381)
N/A

>  <Target> (381)
others

>  <Form> (381)
Free Base

>  <CAS> (381)
22338-71-2

>  <URL> (381)
https://www.selleckchem.com/products/polygalacic-acid.html

$$$$

csChFnd80/10102309552D

 78 87  0  0  0  0  0  0  0  0999 V2000
   13.3341    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9091    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1216    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6968    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9091    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6968    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9091    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (382)
383

>  <Formula> (382)
C50H83NO21

>  <MolWeight> (382)
1034.18812

>  <Cat> (382)
S9444

>  <Name> (382)
Tomatine

>  <Synonyms> (382)
lycopersicin

>  <Target> (382)
Anti-infection

>  <Form> (382)
Free Base

>  <CAS> (382)
17406-45-0

>  <URL> (382)
https://www.selleckchem.com/products/tomatine.html

$$$$

csChFnd80/10102309552D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   14.9489   14.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    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
   16.3188   14.3316    0.0000 C   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
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  5 34  1  0  0  0  0
  6 33  1  0  0  0  0
  7 33  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (383)
384

>  <Formula> (383)
C24H21N3O6S

>  <MolWeight> (383)
479.50504

>  <Cat> (383)
S0341

>  <Name> (383)
T-26c

>  <Synonyms> (383)
N/A

>  <Target> (383)
MMP

>  <Form> (383)
Free Base

>  <CAS> (383)
869296-13-9

>  <URL> (383)
https://www.selleckchem.com/products/t-26c.html

$$$$

csChFnd80/10102309552D

 22 25  0  0  0  0  0  0  0  0999 V2000
    8.7886    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0918    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    5.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339    4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.2052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6293    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584    7.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    8.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    8.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (384)
385

>  <Formula> (384)
C16H11N3O3

>  <MolWeight> (384)
293.27684

>  <Cat> (384)
S0354

>  <Name> (384)
Alsterpaullone

>  <Synonyms> (384)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (384)
CDK. GSK-3. apoptosis related. Caspase

>  <Form> (384)
Free Base

>  <CAS> (384)
237430-03-4

>  <URL> (384)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/10102309552D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.9265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493    7.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    6.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    5.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8458    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    6.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    7.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    5.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    3.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    0.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3300    2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1185    3.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7531    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    0.6104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    3.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7549    2.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5250    1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    4.8103    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
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  1  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  2  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
 25 26  1  0  0  0  0
 23 26  2  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 14 21  1  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (385)
386

>  <Formula> (385)
C22H26N4O3

>  <MolWeight> (385)
394.46684

>  <Cat> (385)
S0359

>  <Name> (385)
T863 (DGAT-3)

>  <Synonyms> (385)
N/A

>  <Target> (385)
Acyltransferase. Transferase.

>  <Form> (385)
Free Base

>  <CAS> (385)
701232-20-4

>  <URL> (385)
https://www.selleckchem.com/products/dgat-3.html

$$$$

csChFnd80/10102309552D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  5  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
   15.7617    0.0000    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
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 N   0  3  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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    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
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
   14.5492    3.5000    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
   13.3368    1.4000    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
   14.5492    2.1000    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 13  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (386)
387

>  <Formula> (386)
C19H15N3O5

>  <MolWeight> (386)
365.3395

>  <Cat> (386)
S0884

>  <Name> (386)
RA-9

>  <Synonyms> (386)
N/A

>  <Target> (386)
DUB. Apoptosis

>  <Form> (386)
Free Base

>  <CAS> (386)
919091-63-7

>  <URL> (386)
https://www.selleckchem.com/products/ra-9.html

$$$$

csChFnd80/10102309552D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   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
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   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
    4.8497    4.2000    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
    3.6373    2.1000    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
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    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
    2.4249    0.0000    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
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  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> (387)
388

>  <Formula> (387)
C18H16O5

>  <MolWeight> (387)
312.31664

>  <Cat> (387)
S0913

>  <Name> (387)
4',5,7-Trimethoxyflavone

>  <Synonyms> (387)
5,?7,?4'-Trimethoxyflavone, TMF

>  <Target> (387)
apoptosis related. Caspase. PARP.

>  <Form> (387)
Free Base

>  <CAS> (387)
5631-70-9

>  <URL> (387)
https://www.selleckchem.com/products/4-5-7-trimethoxyflavone.html

$$$$

csChFnd80/10102309552D

 29 31  0  0  0  0  0  0  0  0999 V2000
   13.3371    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    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
   10.9123    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5495    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4697    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0371    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6371    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 29  2  0  0  0  0
  4  7  1  0  0  0  0
 11  5  1  6  0  0  0
  5 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  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  2  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
M  END
>  <Mol_ID> (388)
389

>  <Formula> (388)
C22H33N3O4

>  <MolWeight> (388)
403.51512

>  <Cat> (388)
S1313

>  <Name> (388)
GSK3117391

>  <Synonyms> (388)
GSK3117391A, HDAC-IN-3

>  <Target> (388)
HDAC

>  <Form> (388)
Free Base

>  <CAS> (388)
1018673-42-1

>  <URL> (388)
https://www.selleckchem.com/products/gsk3117391.html

$$$$

csChFnd80/10102309552D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.7093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    6.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    3.3394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2417    1.9923    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6716    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    4.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    8.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
>  <Mol_ID> (389)
390

>  <Formula> (389)
C13H20O3

>  <MolWeight> (389)
224.2961

>  <Cat> (389)
S3088

>  <Name> (389)
(¡À)-Methyl Jasmonate

>  <Synonyms> (389)
MeJA, Methyl jasmonate, Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)

>  <Target> (389)
Caspase

>  <Form> (389)
Free Base

>  <CAS> (389)
39924-52-2

>  <URL> (389)
https://www.selleckchem.com/products/methyl-jasmonate.html

$$$$

csChFnd80/10102309552D

 38 36  0  0  0  0  0  0  0  0999 V2000
    1.6170    0.7420    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    5.3669    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.0623    9.5445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.7443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.2445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.0319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   10.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    7.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    7.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    2.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    8.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8249    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    2.0322    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3621    1.3319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4496    0.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.7443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.3443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    5.3443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.6443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 27  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  2  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 29  2  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  2  0  0  0  0
 33  9  1  1  0  0  0
 34 10  1  1  0  0  0
 35 11  1  1  0  0  0
 36 12  1  1  0  0  0
 37 13  1  6  0  0  0
 38 14  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (390)
391

>  <Formula> (390)
C6H16K2O24P6

>  <MolWeight> (390)
736.216006

>  <Cat> (390)
S3326

>  <Name> (390)
Phytic acid dipotassium salt

>  <Synonyms> (390)
Phytic acid potassium, IP6 (PS)

>  <Target> (390)
BACE

>  <Form> (390)
Dipotassium s

>  <CAS> (390)
129832-03-7

>  <URL> (390)
https://www.selleckchem.com/products/phytic-acid-dipotassium-salt.html

$$$$

csChFnd80/10102309552D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2189    2.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887    2.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    2.1718    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0099    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4313    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6421    2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4308    0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    4.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    5.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (391)
392

>  <Formula> (391)
C18H26ClN3

>  <MolWeight> (391)
319.87214

>  <Cat> (391)
S6999

>  <Name> (391)
Chloroquine

>  <Synonyms> (391)
Aralen, CHQ, CQ

>  <Target> (391)
Autophagy

>  <Form> (391)
Free Base

>  <CAS> (391)
54-05-7

>  <URL> (391)
http://www.selleckchem.com/products/chloroquine.html

$$$$

csChFnd80/10102309552D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.1792   14.5497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    1.2984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    8.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    6.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4793    1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    9.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   12.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3793    2.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0793    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2793   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 37  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 31  2  0  0  0  0
 14  7  1  1  0  0  0
  7 21  1  0  0  0  0
 15  8  1  1  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
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 11 26  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 33  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 18 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 31  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
>  <Mol_ID> (392)
393

>  <Formula> (392)
C24H30ClN7O4S

>  <MolWeight> (392)
548.0575

>  <Cat> (392)
S4429

>  <Name> (392)
Edoxaban

>  <Synonyms> (392)
DU-176b, Savaysa

>  <Target> (392)
Factor Xa

>  <Form> (392)
Free Base

>  <CAS> (392)
480449-70-5

>  <URL> (392)
http://www.selleckchem.com/products/edoxaban.html

$$$$

csChFnd80/10102309552D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    1.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1890    1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3661    2.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9661    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5204    3.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  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
 13 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
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (393)
394

>  <Formula> (393)
C12H18N6O3

>  <MolWeight> (393)
294.30972

>  <Cat> (393)
S9631

>  <Name> (393)
Puromycin aminonucleoside

>  <Synonyms> (393)
NSC 3056, PAN, Stylomycin aminonucleoside, ARDMA, SAN

>  <Target> (393)
DPP-2

>  <Form> (393)
Free Base

>  <CAS> (393)
58-60-6

>  <URL> (393)
http://www.selleckchem.com/products/puromycin-aminonucleoside.html

$$$$

csChFnd80/10102309552D

 43 43  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3544    9.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    7.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    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
   14.5492    4.2000    0.0000 O   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
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 N   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
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    9.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1497   10.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    9.2229    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
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3139    8.7903    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
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    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
   12.1244    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    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
   13.3368    6.3000    0.0000 C   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
   15.7618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 27  1  0  0  0  0
  3 27  2  0  0  0  0
  4 29  2  0  0  0  0
  5 31  2  0  0  0  0
  6 35  2  0  0  0  0
  7 39  1  0  0  0  0
  8 38  2  0  0  0  0
  9 39  2  0  0  0  0
 10 41  2  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 26 12  1  1  0  0  0
 12 29  1  0  0  0  0
 30 13  1  1  0  0  0
 13 35  1  0  0  0  0
 14 31  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 33 16  1  6  0  0  0
 16 41  1  0  0  0  0
 17 40  1  0  0  0  0
 17 43  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (394)
395

>  <Formula> (394)
C23H38N10O10

>  <MolWeight> (394)
614.60882

>  <Cat> (394)
S4513

>  <Name> (394)
RGD peptide (GRGDNP)

>  <Synonyms> (394)
N/A

>  <Target> (394)
Integrin

>  <Form> (394)
Free Base

>  <CAS> (394)
114681-65-1

>  <URL> (394)
http://www.selleckchem.com/products/rgd-peptide-grgdnp-.html

$$$$

csChFnd80/10102309552D

 63 62  0  0  0  0  0  0  0  0999 V2000
   20.6118   13.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745   12.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   11.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   14.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8866   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4616   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9489   16.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1613   17.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0990   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1247   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9489   15.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1613   18.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2492   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3115   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   14.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   19.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0368   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5240   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 55  1  0  0  0  0
  1 58  1  0  0  0  0
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  7  8  1  0  0  0  0
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 10 13  1  0  0  0  0
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 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (395)
396

>  <Formula> (395)
C57H104O6

>  <MolWeight> (395)
885.43206

>  <Cat> (395)
S3590

>  <Name> (395)
Triolein

>  <Synonyms> (395)
N/A

>  <Target> (395)
MMP

>  <Form> (395)
Free Base

>  <CAS> (395)
122-32-7

>  <URL> (395)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/10102309552D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (396)
397

>  <Formula> (396)
C20H23BCl2N2O9

>  <MolWeight> (396)
517.12162

>  <Cat> (396)
S4432

>  <Name> (396)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (396)
Ninlaro

>  <Target> (396)
Proteasome

>  <Form> (396)
Free Base

>  <CAS> (396)
1239908-20-3

>  <URL> (396)
http://www.selleckchem.com/products/ixazomib-citrate.html

$$$$

csChFnd80/10102309552D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (397)
398

>  <Formula> (397)
C29H42N2O3S

>  <MolWeight> (397)
498.72038

>  <Cat> (397)
S0820

>  <Name> (397)
RP-64477

>  <Synonyms> (397)
N/A

>  <Target> (397)
Acyltransferase

>  <Form> (397)
Free Base

>  <CAS> (397)
135239-65-5

>  <URL> (397)
http://www.selleckchem.com/products/rp-64477.html

$$$$

csChFnd80/10102309552D

 61 62  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (398)
399

>  <Formula> (398)
C48H56CaN2O10

>  <MolWeight> (398)
861.04364

>  <Cat> (398)
S4426

>  <Name> (398)
Sacubitril hemicalcium salt

>  <Synonyms> (398)
AHU-377 hemicalcium salt

>  <Target> (398)
Neprilysin

>  <Form> (398)
Hemicalcium salt

>  <CAS> (398)
1369773-39-6

>  <URL> (398)
http://www.selleckchem.com/products/sacubitril-hemicalcium-salt.html

$$$$

csChFnd80/10102309552D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  2 24  2  0  0  0  0
  3  7  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (399)
400

>  <Formula> (399)
C17H19FN4O2

>  <MolWeight> (399)
330.3567632

>  <Cat> (399)
S0864

>  <Name> (399)
ACY-775

>  <Synonyms> (399)
N/A

>  <Target> (399)
HDAC

>  <Form> (399)
Free Base

>  <CAS> (399)
1375466-18-4

>  <URL> (399)
http://www.selleckchem.com/products/acy-775.html

$$$$

csChFnd80/10102309552D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 16 20  2  0  0  0  0
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 18 20  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
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 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (400)
401

>  <Formula> (400)
C22H25NO5

>  <MolWeight> (400)
383.4376

>  <Cat> (400)
S3388

>  <Name> (400)
Sacubitrilat

>  <Synonyms> (400)
Sac, LBQ-657

>  <Target> (400)
Neprilysin

>  <Form> (400)
Free Base

>  <CAS> (400)
149709-44-4

>  <URL> (400)
http://www.selleckchem.com/products/sacubitrilat.html

$$$$

csChFnd80/10102309552D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (401)
402

>  <Formula> (401)
C25H27N5

>  <MolWeight> (401)
397.51538

>  <Cat> (401)
S9678

>  <Name> (401)
AT-56

>  <Synonyms> (401)
N/A

>  <Target> (401)
PGDS

>  <Form> (401)
Free Base

>  <CAS> (401)
162640-98-4

>  <URL> (401)
http://www.selleckchem.com/products/at-56.html

$$$$

csChFnd80/10102309552D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (402)
403

>  <Formula> (402)
C10H12O2

>  <MolWeight> (402)
164.20108

>  <Cat> (402)
S3592

>  <Name> (402)
4-Phenylbutyric acid (4-PBA)

>  <Synonyms> (402)
Benzenebutyric acid

>  <Target> (402)
HDAC

>  <Form> (402)
Free Base

>  <CAS> (402)
1821-12-1

>  <URL> (402)
http://www.selleckchem.com/products/4-phenylbutyric-acid-4-pba-.html

$$$$

csChFnd80/10102309552D

 28 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (403)
404

>  <Formula> (403)
C17H19N3O7S

>  <MolWeight> (403)
409.41366

>  <Cat> (403)
S3511

>  <Name> (403)
FOY251

>  <Synonyms> (403)
N/A

>  <Target> (403)
Serine Protease

>  <Form> (403)
Free Base

>  <CAS> (403)
71079-09-9

>  <URL> (403)
http://www.selleckchem.com/products/foy251.html

$$$$

csChFnd80/10102309552D

 51 53  0  0  0  0  0  0  0  0999 V2000
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 30 36  1  0  0  0  0
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 35 40  2  0  0  0  0
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 39 42  1  0  0  0  0
 39 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 48  2  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Mol_ID> (404)
405

>  <Formula> (404)
C35H45N7O8S

>  <MolWeight> (404)
723.8389

>  <Cat> (404)
S5960

>  <Name> (404)
Dabigatran etexilate mesylate

>  <Synonyms> (404)
Pradaxa, BIBR 1048MS, Dabigatran etexilate methanesulfonate

>  <Target> (404)
Thrombin

>  <Form> (404)
Mesylate

>  <CAS> (404)
872728-81-9

>  <URL> (404)
http://www.selleckchem.com/products/dabigatran-etexilate-mesylate.html

$$$$

csChFnd80/10102309552D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  1 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (405)
406

>  <Formula> (405)
C25H28ClN3O

>  <MolWeight> (405)
421.96232

>  <Cat> (405)
S6883

>  <Name> (405)
HBX 19818

>  <Synonyms> (405)
N/A

>  <Target> (405)
DUB

>  <Form> (405)
Free Base

>  <CAS> (405)
1426944-49-1

>  <URL> (405)
http://www.selleckchem.com/products/hbx-19818.html

$$$$

csChFnd80/10102309552D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 10 18  1  0  0  0  0
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M  END
>  <Mol_ID> (406)
407

>  <Formula> (406)
C17H20N2O5S

>  <MolWeight> (406)
364.4161

>  <Cat> (406)
S9909

>  <Name> (406)
ARP 100

>  <Synonyms> (406)
MMP-2 Inhibitor III, Compound 10a

>  <Target> (406)
MMP

>  <Form> (406)
Free Base

>  <CAS> (406)
704888-90-4

>  <URL> (406)
http://www.selleckchem.com/products/arp-100.html

$$$$

csChFnd80/10102309552D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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  1 23  2  0  0  0  0
M  END
>  <Mol_ID> (407)
408

>  <Formula> (407)
C19H23ClN2O

>  <MolWeight> (407)
330.85172

>  <Cat> (407)
S6943

>  <Name> (407)
IU1-47

>  <Synonyms> (407)
N/A

>  <Target> (407)
DUB

>  <Form> (407)
Free Base

>  <CAS> (407)
670270-31-2

>  <URL> (407)
http://www.selleckchem.com/products/iu1-47.html

$$$$

csChFnd80/10102309552D

 49 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (408)
409

>  <Formula> (408)
C38H50N6O5

>  <MolWeight> (408)
670.8408

>  <Cat> (408)
S9625

>  <Name> (408)
Saquinavir (Ro 31-8959)

>  <Synonyms> (408)
N/A

>  <Target> (408)
HIV Protease

>  <Form> (408)
Free Base

>  <CAS> (408)
127779-20-8

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

$$$$

csChFnd80/10102309552D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (409)
410

>  <Formula> (409)
C20H11F6N5O2

>  <MolWeight> (409)
467.3240592

>  <Cat> (409)
S9896

>  <Name> (409)
JNJ-67856633

>  <Synonyms> (409)
JNJ-6633

>  <Target> (409)
MALT

>  <Form> (409)
Free Base

>  <CAS> (409)
2230273-76-2

>  <URL> (409)
http://www.selleckchem.com/products/jnj-67856633.html

$$$$

csChFnd80/10102309552D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (410)
411

>  <Formula> (410)
C17H22N2O3

>  <MolWeight> (410)
302.36818

>  <Cat> (410)
E0073

>  <Name> (410)
CL-82198

>  <Synonyms> (410)
N/A

>  <Target> (410)
MMP

>  <Form> (410)
Free Base

>  <CAS> (410)
307002-71-7

>  <URL> (410)
http://www.selleckchem.com/products/cl-82198.html

$$$$

csChFnd80/10102309552D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 19  8  1  0  0  0  0
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M  END
>  <Mol_ID> (411)
412

>  <Formula> (411)
C18H19F8N5O2

>  <MolWeight> (411)
489.3629856

>  <Cat> (411)
E0122

>  <Name> (411)
Gemigliptin

>  <Synonyms> (411)
Zemiglo, LC15-0444

>  <Target> (411)
DPP-4

>  <Form> (411)
Free Base

>  <CAS> (411)
911637-19-9

>  <URL> (411)
http://www.selleckchem.com/products/gemigliptin.html

$$$$

csChFnd80/10102309552D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (412)
413

>  <Formula> (412)
C19H12N2O8

>  <MolWeight> (412)
396.30718

>  <Cat> (412)
E0079

>  <Name> (412)
Compound W

>  <Synonyms> (412)
3,5-Bis(4-nitrophenoxy)benzoic acid

>  <Target> (412)
Others

>  <Form> (412)
free base

>  <CAS> (412)
173550-33-9

>  <URL> (412)
http://www.selleckchem.com/products/compound-w.html

$$$$

csChFnd80/10102309552D

 71 78  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (413)
414

>  <Formula> (413)
C50H57NO17

>  <MolWeight> (413)
943.98408

>  <Cat> (413)
S0563

>  <Name> (413)
10-Deacetyl-7-xylosyl paclitaxel

>  <Synonyms> (413)
10-Deacetyl-7-xylosyltaxol, 7-xylosyl-10-deacetylpaclitaxel

>  <Target> (413)
Others

>  <Form> (413)
free base

>  <CAS> (413)
90332-63-1

>  <URL> (413)
http://www.selleckchem.com/products/10-deacetyl-7-xylosyl-paclitaxel.html

$$$$

csChFnd80/10102309552D

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M  END
>  <Mol_ID> (414)
415

>  <Formula> (414)
C10H12N4O2

>  <MolWeight> (414)
220.22788

>  <Cat> (414)
E0363

>  <Name> (414)
Compound 11

>  <Target> (414)
Secretase

>  <Form> (414)
free base

>  <CAS> (414)
842964-18-5

>  <URL> (414)
http://www.selleckchem.com/products/compound-11.html

$$$$

csChFnd80/10102309552D

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(E)
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417

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791835-21-7

>  <URL> (416)
http://www.selleckchem.com/products/bl-6C9.html

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590368-25-5

>  <URL> (417)
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free base

>  <URL> (418)
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 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
M  END
>  <Mol_ID> (419)
420

>  <Formula> (419)
C15H12ClN3O

>  <MolWeight> (419)
285.72828

>  <Cat> (419)
E1150

>  <Name> (419)
SIRT7 inhibitor 97491

>  <Target> (419)
Sirtuin

>  <Form> (419)
free base

>  <CAS> (419)
1807758-81-1

>  <URL> (419)
http://www.selleckchem.com/products/sirt7-inhibitor-97491.html

$$$$

csChFnd80/10102309552D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6165    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165    4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7165    4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6165    3.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4165    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8165    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7165    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    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
    1.2125   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   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
    2.4249    0.0000    0.0000 C   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
    7.3936    6.7326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2165    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1025    8.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    7.6694    0.0000 O   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
    4.8497    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3936    4.4674    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
    3.6373    6.3000    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
    6.2085    7.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 22  1  1  1  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  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
 26  8  1  1  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  0  0  0  0
 15 16  1  0  0  0  0
 15 28  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 31  1  1  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (420)
421

>  <Formula> (420)
C22H30O8

>  <MolWeight> (420)
422.4688

>  <Cat> (420)
E2354

>  <Name> (420)
Valepotriate

>  <Form> (420)
free base

>  <CAS> (420)
18296-44-1

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

$$$$

csChFnd80/10102309552D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.1098    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    6.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4413    4.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    7.4353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4873    6.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    8.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    7.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    9.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0654    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    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 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 21  9  1  6  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
 13 16  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (421)
422

>  <Formula> (421)
C17H31N3O4

>  <MolWeight> (421)
341.44574

>  <Cat> (421)
P1134

>  <Name> (421)
diprotin A

>  <Synonyms> (421)
Ile-Pro-Ile

>  <Target> (421)
Others

>  <Form> (421)
Diacetate

>  <CAS> (421)
90614-48-5

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

$$$$

csChFnd80/10102309552D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.4750    0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627    2.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    3.4305    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4319    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    6.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0417    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    7.6305    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    3.4305    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.0417    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2542    3.4305    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    8.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    6.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2542    6.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.7672    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.7672    0.0000 Na  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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (422)
423

>  <Formula> (422)
C20H10Br2HgNa2O6

>  <MolWeight> (422)
752.66734

>  <Cat> (422)
S6872

>  <Name> (422)
Merbromin

>  <Synonyms> (422)
Mercurochrome, Merbromine, Mercurocol, Sodium mercurescein, Asceptichrome, Supercrome, Brocasept, Cin

>  <Target> (422)
3C-Like Protease

>  <Form> (422)
free base

>  <CAS> (422)
129-16-8

>  <URL> (422)
http://www.selleckchem.com/products/merbromin.html

$$$$

csChFnd80/10102309552D

 35 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0352    4.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    5.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215    6.9784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7425    7.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6099    6.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   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
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1502    7.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    5.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937    7.0921    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 19 21  1  6  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
 19 25  1  1  0  0  0
  2 26  1  1  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 23 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 20 35  1  6  0  0  0
M  END
>  <Mol_ID> (423)
425

>  <Formula> (423)
C27H43NO2

>  <MolWeight> (423)
413.63582

>  <Cat> (423)
S3309

>  <Name> (423)
Solasodine

>  <Synonyms> (423)
Purapuridine, Solancarpidine, Solasodin, Salasodine, Salasdine

>  <Target> (423)
MMP

>  <Form> (423)
free base

>  <CAS> (423)
126-17-0

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

$$$$

csChFnd80/10102309552D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6374   11.2002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873   11.2002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 14  3  1  1  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 15  1  0  0  0  0
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 11 12  2  0  0  0  0
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 15 16  2  0  0  0  0
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 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (424)
426

>  <Formula> (424)
C22H20F2N2O4

>  <MolWeight> (424)
414.4020064

>  <Cat> (424)
S0479

>  <Name> (424)
ZK824859

>  <Synonyms> (424)
N/A

>  <Target> (424)
Serine Protease

>  <Form> (424)
Free base

>  <CAS> (424)
2254001-81-3

>  <URL> (424)
http://www.selleckchem.com/products/zk824859.html

$$$$

csChFnd80/10102309552D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (425)
427

>  <Formula> (425)
C17H14F2N4O2

>  <MolWeight> (425)
344.3154664

>  <Cat> (425)
S0842

>  <Name> (425)
SP-13786

>  <Synonyms> (425)
UAMC-1110

>  <Target> (425)
PREP

>  <Form> (425)
Free base

>  <CAS> (425)
1448440-52-5

>  <URL> (425)
http://www.selleckchem.com/products/sp-13786.html

$$$$

csChFnd80/10102309552D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
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 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
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 26 22  1  0  0  0  0
 20  3  1  1  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (426)
428

>  <Formula> (426)
C21H30N2O6

>  <MolWeight> (426)
406.4727

>  <Cat> (426)
S1522

>  <Name> (426)
Tosedostat (CHR2797)

>  <Target> (426)
Aminopeptidase

>  <Form> (426)
Free base

>  <CAS> (426)
238750-77-1

>  <URL> (426)
http://www.selleckchem.com/products/CHR-2797(Tosedostat).html

$$$$

csChFnd80/10102309552D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (427)
429

>  <Formula> (427)
C22H20F5N3O3

>  <MolWeight> (427)
469.404516

>  <Cat> (427)
S1575

>  <Name> (427)
RO4929097

>  <Synonyms> (427)
RG-4733

>  <Target> (427)
Secretase

>  <Form> (427)
Free base

>  <CAS> (427)
847925-91-1

>  <URL> (427)
http://www.selleckchem.com/products/RO4929097.html

$$$$

csChFnd80/10102309552D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 11 13  1  0  0  0  0
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  4 15  1  0  0  0  0
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 20 15  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
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 30 25  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (428)
430

>  <Formula> (428)
C25H14F7N5

>  <MolWeight> (428)
517.4009824

>  <Cat> (428)
S3395

>  <Name> (428)
Tegobuvir

>  <Synonyms> (428)
TGV, GS 333126, GS-9190

>  <Target> (428)
HCV Protease

>  <Form> (428)
Free base

>  <CAS> (428)
1000787-75-6

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

$$$$

csChFnd80/10102309552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
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  8 13  2  0  0  0  0
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 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
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 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
>  <Mol_ID> (429)
431

>  <Formula> (429)
C20H20N4O2

>  <MolWeight> (429)
348.3984

>  <Cat> (429)
S6933

>  <Name> (429)
GEN-6776

>  <Synonyms> (429)
N/A

>  <Target> (429)
DUB

>  <Form> (429)
Free base

>  <CAS> (429)
2009273-71-4

>  <URL> (429)
http://www.selleckchem.com/products/gen-6776.html

$$$$

csChFnd80/10102309552D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.2001    3.6375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
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  9 14  1  0  0  0  0
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 11 16  1  0  0  0  0
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 22 26  2  0  0  0  0
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 31 33  2  0  0  0  0
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M  END
>  <Mol_ID> (430)
432

>  <Formula> (430)
C22H30FN3O7

>  <MolWeight> (430)
467.4879032

>  <Cat> (430)
S7023

>  <Name> (430)
Z-VAD-FMK

>  <Synonyms> (430)
Z-VAD(OMe)-FMK

>  <Target> (430)
Caspase

>  <Form> (430)
Free base

>  <CAS> (430)
187389-52-2

>  <URL> (430)
http://www.selleckchem.com/products/z-vad-fmk.html

$$$$

csChFnd80/10102309552D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (431)
433

>  <Formula> (431)
C19H18F3N5O2S

>  <MolWeight> (431)
437.4387296

>  <Cat> (431)
S8600

>  <Name> (431)
Elenbecestat

>  <Synonyms> (431)
E2609

>  <Target> (431)
BACE

>  <Form> (431)
Free base

>  <CAS> (431)
1388651-30-6

>  <URL> (431)
http://www.selleckchem.com/products/elenbecestat.html

$$$$

csChFnd80/10102309552D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (432)
434

>  <Formula> (432)
C29H27NO8

>  <MolWeight> (432)
517.52658

>  <Cat> (432)
S8966

>  <Name> (432)
T-5224

>  <Synonyms> (432)
N/A

>  <Target> (432)
MMP

>  <Form> (432)
Free base

>  <CAS> (432)
530141-72-1

>  <URL> (432)
http://www.selleckchem.com/products/t-5224.html

$$$$

csChFnd80/10102309552D

 61 68  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (433)
435

>  <Formula> (433)
C47H57ClN8O5

>  <MolWeight> (433)
849.45908

>  <Cat> (433)
S8967

>  <Name> (433)
XL177A

>  <Synonyms> (433)
N/A

>  <Target> (433)
DUB

>  <Form> (433)
Free base

>  <CAS> (433)
2417089-74-6

>  <URL> (433)
http://www.selleckchem.com/products/xl177a.html

$$$$

csChFnd80/10102309552D

 37 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (434)
436

>  <Formula> (434)
C24H33ClN4O8

>  <MolWeight> (434)
540.99382

>  <Cat> (434)
S9727

>  <Name> (434)
Ac-YVAD-cmk

>  <Synonyms> (434)
Caspase-1 Inhibitor II

>  <Target> (434)
Interleukins

>  <Form> (434)
Free base

>  <URL> (434)
http://www.selleckchem.com/products/ac-yvad-cmk.html

$$$$

csChFnd80/10102309552D

 39 39  0  0  0  0  0  0  0  0999 V2000
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 21  3  1  6  0  0  0
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 33 37  2  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (435)
437

>  <Formula> (435)
C26H37ClN4O8

>  <MolWeight> (435)
569.04698

>  <Cat> (435)
S9817

>  <Name> (435)
Ac-FLTD-CMK

>  <Synonyms> (435)
N/A

>  <Target> (435)
Pyroptosis

>  <Form> (435)
Free base

>  <CAS> (435)
2376255-48-8

>  <URL> (435)
http://www.selleckchem.com/products/ac-fltd-cmk.html

$$$$

csChFnd80/10102309552D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (436)
438

>  <Formula> (436)
C22H21Cl2N7O

>  <MolWeight> (436)
470.35444

>  <Cat> (436)
E0116

>  <Name> (436)
PF-06446846 hydrochloride

>  <Synonyms> (436)
PF846

>  <Target> (436)
PCSK9

>  <Form> (436)
Hydrochloride

>  <CAS> (436)
1632250-50-0

>  <URL> (436)
http://www.selleckchem.com/products/pf-06446846-hydrochloride.html

$$$$

csChFnd80/10102309552D

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M  END
>  <Mol_ID> (437)
439

>  <Formula> (437)
C30H37N3O4S

>  <MolWeight> (437)
535.69748

>  <Cat> (437)
E1098

>  <Name> (437)
MF-094

>  <Target> (437)
DUB

>  <Form> (437)
Free base

>  <CAS> (437)
2241025-68-1

>  <URL> (437)
http://www.selleckchem.com/products/mf-094.html

$$$$

csChFnd80/10102309552D

101 95  0  0  0  0  0  0  0  0999 V2000
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   18.5136    5.6059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4338    7.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1834    7.6333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1834    9.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1027    4.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7260    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3430    3.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3958    9.7333    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9710    9.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6775    7.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7573    5.6560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0077    5.0262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1782    5.7942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0984    7.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8481    7.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2203    8.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687    9.6248    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.4589    1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4757    0.6607    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.3148    1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2871    0.6992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2403    1.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4395    2.6775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8916    3.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3841   10.2245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1205    9.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1485   10.9288    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7807   10.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4844    3.8917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4893    3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4045    2.8553    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.4123    3.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4557    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    2.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0077    3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3907    5.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3109    7.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6875    8.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6875    9.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3109    9.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2378   11.3685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.8899    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   19.8316    1.5556    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   21.9282   11.1259    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   23.9680    2.1800    0.0000 Na  0  3  0  0  0  0  0  0  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  6  0  0  0
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 10 16  1  1  0  0  0
 13 21  1  0  0  0  0
 22 16  1  6  0  0  0
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 46 47  1  6  0  0  0
 38 72  1  1  0  0  0
M  CFW  50 BOND_GSTEREO 4
M  END
>  <Mol_ID> (438)
440

>  <Formula> (438)
C31H43N3Na10O49S8

>  <MolWeight> (438)
1728.08152

>  <Cat> (438)
S3736

>  <Name> (438)
Fondaparinux Sodium (Org 31540)

>  <Synonyms> (438)
Natural heparin pentasaccharide Sodium, Fondaparin sodium, SR-90107A

>  <Target> (438)
Factor Xa

>  <Form> (438)
Sodium salt

>  <CAS> (438)
114870-03-0

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

$$$$

csChFnd80/10102309552D

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    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7172    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
 11  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
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 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (439)
441

>  <Formula> (439)
C22H20ClN7O

>  <MolWeight> (439)
433.8935

>  <Cat> (439)
S0849

>  <Name> (439)
PF-06446846

>  <Synonyms> (439)
N/A

>  <Target> (439)
Others

>  <Form> (439)
Free base

>  <CAS> (439)
1632250-49-7

>  <URL> (439)
http://www.selleckchem.com/products/pf-06446846.html

$$$$
