ABT-888(Veliparib).cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (1)
3

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C13H16N4O

>  <MolWeight> (1)
244.29234

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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
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (2)
8

>  <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
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (3)
18

>  <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
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (4)
19

>  <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
csChFnd80/10262014192D

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>  <Mol_ID> (5)
25

>  <Formula> (5)
C18H20N2O3

>  <MolWeight> (5)
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>  <Cat> (5)
S2244

>  <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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M  END
>  <Mol_ID> (6)
31

>  <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
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (7)
35

>  <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
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (8)
38

>  <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
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (9)
52

>  <Formula> (9)
C15H14N2O4S

>  <MolWeight> (9)
318.34766

>  <Cat> (9)
S1085

>  <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)
53

>  <Formula> (10)
C7H5IN2O3

>  <MolWeight> (10)
292.03067

>  <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

$$$$
untitled.cdx
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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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>  <Mol_ID> (12)
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C22H25N3O3

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LAQ824 (Dacinostat)

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NVP-LAQ824

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HDAC 

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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)
60

>  <Formula> (13)
C19H21FN3O5P

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>  <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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76

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HDAC 

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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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    0.4642    4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    8.3039    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
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 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
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 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
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  9 50  2  0  0  0  0
  6 51  2  0  0  0  0
M  END
>  <Mol_ID> (16)
111

>  <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
csChFnd80/10262014192D

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 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 24 33  1  6  0  0  0
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 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 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
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 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (17)
112

>  <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

$$$$
Dutasteride.cdx
csChFnd80/10262014192D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    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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M  END
>  <Mol_ID> (18)
124

>  <Formula> (18)
C27H30F6N2O2

>  <MolWeight> (18)
528.5297192

>  <Cat> (18)
S1202

>  <Name> (18)
Dutasteride

>  <Synonyms> (18)
Avodart

>  <Target> (18)
5-alpha Reductase

>  <Form> (18)
Free Base

>  <CAS> (18)
164656-23-9

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

$$$$
BMS-708163.cdx
csChFnd80/10262014192D

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BACE

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M  END
>  <Mol_ID> (22)
241

>  <Formula> (22)
C37H48N4O5

>  <MolWeight> (22)
628.80082

>  <Cat> (22)
S1380

>  <Name> (22)
Lopinavir (ABT-378)

>  <Synonyms> (22)
ABT-378

>  <Target> (22)
HIV Protease

>  <Form> (22)
Free Base

>  <CAS> (22)
192725-17-0

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (23)
245

>  <Formula> (23)
C21H25N5O8S2

>  <MolWeight> (23)
539.5819

>  <Cat> (23)
S1386

>  <Name> (23)
Nafamostat mesylate

>  <Synonyms> (23)
Futhan, FUT-175

>  <Target> (23)
Proteasome

>  <Form> (23)
Dimesylate

>  <CAS> (23)
82956-11-4

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

$$$$
Droxinostat.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (24)
264

>  <Formula> (24)
C11H14ClNO3

>  <MolWeight> (24)
243.68676

>  <Cat> (24)
S1422

>  <Name> (24)
Droxinostat

>  <Synonyms> (24)
N/A

>  <Target> (24)
HDAC 

>  <Form> (24)
Free Base

>  <CAS> (24)
99873-43-5

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

$$$$
A 922500.cdx
csChFnd80/10262014192D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 10 12  2  0  0  0  0
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 29 25  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (25)
268

>  <Formula> (25)
C26H24N2O4

>  <MolWeight> (25)
428.47976

>  <Cat> (25)
S2674

>  <Name> (25)
A 922500

>  <Synonyms> (25)
N/A

>  <Target> (25)
Diacylglycerol Acyltransferase 1

>  <Form> (25)
Free Base

>  <CAS> (25)
959122-11-3

>  <URL> (25)
http://www.selleckchem.com/products/a-922500.html

$$$$
Topiramate.cdx
csChFnd80/10262014192D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (26)
272

>  <Formula> (26)
C12H21NO8S

>  <MolWeight> (26)
339.36204

>  <Cat> (26)
S1438

>  <Name> (26)
Topiramate

>  <Synonyms> (26)
Topamax

>  <Target> (26)
Carbonic Anhydrase

>  <Form> (26)
Free Base

>  <CAS> (26)
97240-79-4

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

$$$$
VX-222.cdx
csChFnd80/10262014192D

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>  <Synonyms> (27)
N/A

>  <Target> (27)
HCV Protease

>  <Form> (27)
Free Base

>  <CAS> (27)
1026785-55-6

>  <URL> (27)
http://www.selleckchem.com/products/VX-222.html

$$$$
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>  <Mol_ID> (28)
300

>  <Formula> (28)
C40H50N8O6

>  <MolWeight> (28)
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>  <Cat> (28)
S1482

>  <Name> (28)
Daclatasvir (BMS-790052)

>  <Synonyms> (28)
N/A

>  <Target> (28)
HCV Protease

>  <Form> (28)
Free Base

>  <CAS> (28)
1009119-64-5

>  <URL> (28)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
MC-1568.cdx
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302

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MC1568

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>  <Target> (29)
HDAC 

>  <Form> (29)
Free Base

>  <CAS> (29)
852475-26-4

>  <URL> (29)
http://www.selleckchem.com/products/MC1568.html

$$$$
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>  <Mol_ID> (30)
316

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>  <Target> (30)
HDAC

>  <Form> (30)
Free Base

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929016-96-6

>  <URL> (30)
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934162-61-5

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>  <Target> (32)
Factor Xa 

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Free Base

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503612-47-3

>  <URL> (32)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
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>  <Target> (33)
Gamma-secretase

>  <Form> (33)
Free Base

>  <CAS> (33)
425386-60-3

>  <URL> (33)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$
ALLI (orlistat).cdx
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>  <CAS> (34)
96829-58-2

>  <URL> (34)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
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    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> (35)
395

>  <Formula> (35)
C13H12O2

>  <MolWeight> (35)
200.23318

>  <Cat> (35)
S1652

>  <Name> (35)
Monobenzone (Benoquin)

>  <Synonyms> (35)
Benoquin

>  <Target> (35)
Tyrosinase

>  <Form> (35)
Free Base

>  <CAS> (35)
103-16-2

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/10262014192D

 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> (36)
422

>  <Formula> (36)
C16H31NaO4

>  <MolWeight> (36)
310.40471

>  <Cat> (36)
S1703

>  <Name> (36)
Divalproex sodium

>  <Synonyms> (36)
Depakote, Epival

>  <Target> (36)
HDAC

>  <Form> (36)
Sodium Salt

>  <CAS> (36)
76584-70-8

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

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/10262014192D

 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> (37)
441

>  <Formula> (37)
C11H15NO5

>  <MolWeight> (37)
241.2405

>  <Cat> (37)
S1736

>  <Name> (37)
Methocarbamol (Robaxin)

>  <Synonyms> (37)
Robaxin

>  <Target> (37)
Carbonic Anhydrase

>  <Form> (37)
Free Base

>  <CAS> (37)
532-03-6

>  <URL> (37)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
Tanshinone IIA.cdx
csChFnd80/10262014192D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   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
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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  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  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (38)
509

>  <Formula> (38)
C19H18O3

>  <MolWeight> (38)
294.34442

>  <Cat> (38)
S2365

>  <Name> (38)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (38)
Tanshinone B, Tanshinone II

>  <Target> (38)
Lipase

>  <Form> (38)
Free Base

>  <CAS> (38)
568-72-9

>  <URL> (38)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Aloin.cdx
csChFnd80/10262014192D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    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
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    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
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  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  9  1  0  0  0  0
 11 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 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (39)
517

>  <Formula> (39)
C21H22O9

>  <MolWeight> (39)
418.39398

>  <Cat> (39)
S2375

>  <Name> (39)
Aloin (Barbaloin)

>  <Synonyms> (39)
Barbaloin

>  <Target> (39)
Tyrosinase

>  <Form> (39)
Free Base

>  <CAS> (39)
1415-73-2 

>  <URL> (39)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
CEP-18770.cdx
csChFnd80/10262014192D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  1  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
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  1  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
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    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
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  2  0  0  0  0
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  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (45)
599

>  <Formula> (45)
C7H7FO2S

>  <MolWeight> (45)
174.1926832

>  <Cat> (45)
S3025

>  <Name> (45)
PMSF (Phenylmethylsulfonyl Fluoride)

>  <Synonyms> (45)
N/A 

>  <Target> (45)
Serine Protease,Cysteine Protease

>  <Form> (45)
Free Base

>  <CAS> (45)
329-98-6

>  <URL> (45)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/10262014192D

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   13.4893    9.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   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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 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
 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  4 20  1  1  0  0  0
 12 21  1  1  0  0  0
  7 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  6  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 23 35  1  6  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (46)
604

>  <Formula> (46)
C27H44O7

>  <MolWeight> (46)
480.63406

>  <Cat> (46)
S2417

>  <Name> (46)
20-Hydroxyecdysone

>  <Synonyms> (46)
N/A 

>  <Target> (46)
Others

>  <Form> (46)
Free Base

>  <CAS> (46)
5289-74-7

>  <URL> (46)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/10262014192D

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   14.5577    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4074    7.5477    0.0000 O   0  0  0  0  0  0  0  0  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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 38 42  1  0  0  0  0
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 43 44  1  0  0  0  0
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 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
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M  END
>  <Mol_ID> (47)
611

>  <Formula> (47)
C38H54N6O11S

>  <MolWeight> (47)
802.93396

>  <Cat> (47)
S1457

>  <Name> (47)
Atazanavir sulfate

>  <Synonyms> (47)
BMS-232632-05, Reyataz 

>  <Target> (47)
HIV Protease

>  <Form> (47)
Sulfate

>  <CAS> (47)
229975-97-7

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

$$$$
vildagliptin.cdx
csChFnd80/10262014192D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    3.5646    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (48)
619

>  <Formula> (48)
C17H25N3O2

>  <MolWeight> (48)
303.3993

>  <Cat> (48)
S3033

>  <Name> (48)
Vildagliptin (LAF-237)

>  <Synonyms> (48)
Galvus 

>  <Target> (48)
DPP-4

>  <Form> (48)
Free Base

>  <CAS> (48)
274901-16-5

>  <URL> (48)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CI994.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (49)
621

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C15H15N3O2

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S2818

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CI994 (Tacedinaline)

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PD-123654 

>  <Target> (49)
HDAC

>  <Form> (49)
Free Base

>  <CAS> (49)
112522-64-2

>  <URL> (49)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Salidroside.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (50)
629

>  <Formula> (50)
C14H20O7

>  <MolWeight> (50)
300.3044

>  <Cat> (50)
S2396

>  <Name> (50)
Salidroside (Rhodioloside)

>  <Synonyms> (50)
Rhodioloside

>  <Target> (50)
Others

>  <Form> (50)
Free Base

>  <CAS> (50)
10338-51-9

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

$$$$
Dabigatran etexilate.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (51)
654

>  <Formula> (51)
C34H41N7O5

>  <MolWeight> (51)
627.73324

>  <Cat> (51)
S2154

>  <Name> (51)
BIBR-1048 (Dabigatran)

>  <Synonyms> (51)
N/A 

>  <Target> (51)
Thrombin

>  <Form> (51)
Free Base

>  <CAS> (51)
211915-06-9

>  <URL> (51)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$

csChFnd80/10262014192D

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>  <Mol_ID> (52)
658

>  <Formula> (52)
C24H30ClN3O5

>  <MolWeight> (52)
475.9651

>  <Cat> (52)
S2170

>  <Name> (52)
ITF2357 (Givinostat)

>  <Synonyms> (52)
N/A 

>  <Target> (52)
HDAC 

>  <Form> (52)
Chloride

>  <CAS> (52)
732302-99-7

>  <URL> (52)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
AG14361.cdx
csChFnd80/10262014192D

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PARP

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Free Base

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328543-09-5

>  <URL> (53)
http://www.selleckchem.com/products/AG14361.html

$$$$
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N/A

>  <Target> (54)
Proteasome 

>  <Form> (54)
Free Base

>  <CAS> (54)
1072833-77-2

>  <URL> (54)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
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>  <Mol_ID> (55)
667

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C20H23BCl2N2O9

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>  <Name> (55)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (55)
N/A

>  <Target> (55)
Proteasome

>  <Form> (55)
Free Base

>  <CAS> (55)
1201902-80-8

>  <URL> (55)
http://www.selleckchem.com/products/MLN9708.html

$$$$
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>  <Mol_ID> (56)
671

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CI-1011

>  <Target> (56)
P450

>  <Form> (56)
Free Base

>  <CAS> (56)
166518-60-1 

>  <URL> (56)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
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   10.8909    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
 17 26  1  1  0  0  0
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 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (57)
684

>  <Formula> (57)
C23H26F2N2O4

>  <MolWeight> (57)
432.4603464

>  <Cat> (57)
S2215

>  <Name> (57)
DAPT (GSI-IX)

>  <Synonyms> (57)
GSI-IX

>  <Target> (57)
Gamma-secretase, Beta Amyloid

>  <Form> (57)
Free Base

>  <CAS> (57)
208255-80-5

>  <URL> (57)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Arbutin.cdx
csChFnd80/10262014192D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0538    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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  1 15  1  1  0  0  0
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 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
>  <Mol_ID> (58)
698

>  <Formula> (58)
C12H16O7

>  <MolWeight> (58)
272.25124

>  <Cat> (58)
S2263

>  <Name> (58)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (58)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (58)
Estrogen/progestogen Receptor

>  <Form> (58)
Free Base

>  <CAS> (58)
497-76-7

>  <URL> (58)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Baicalein.cdx
csChFnd80/10262014192D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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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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 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> (59)
701

>  <Formula> (59)
C15H10O5

>  <MolWeight> (59)
270.2369

>  <Cat> (59)
S2268

>  <Name> (59)
Baicalein

>  <Synonyms> (59)
N/A

>  <Target> (59)
P450

>  <Form> (59)
Free Base

>  <CAS> (59)
491-67-8

>  <URL> (59)
http://www.selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/10262014192D

 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
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   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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M  END
>  <Mol_ID> (60)
704

>  <Formula> (60)
C21H18O11

>  <MolWeight> (60)
446.36102

>  <Cat> (60)
S2269

>  <Name> (60)
Baicalin

>  <Synonyms> (60)
N/A

>  <Target> (60)
GABA Receptor

>  <Form> (60)
Free Base

>  <CAS> (60)
21967-41-9

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

$$$$
VX 765.cdx
csChFnd80/10262014192D

 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
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   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 23 15  1  0  0  0  0
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M  END
>  <Mol_ID> (61)
706

>  <Formula> (61)
C24H33ClN4O6

>  <MolWeight> (61)
508.99502

>  <Cat> (61)
S2228

>  <Name> (61)
Belnacasan (VX-765)

>  <Synonyms> (61)
N/A

>  <Target> (61)
Caspase

>  <Form> (61)
Free Base

>  <CAS> (61)
273404-37-8

>  <URL> (61)
http://www.selleckchem.com/products/VX-765.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/10262014192D

 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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M  END
>  <Mol_ID> (62)
708

>  <Formula> (62)
C20H18ClNO4

>  <MolWeight> (62)
371.81422

>  <Cat> (62)
S2271

>  <Name> (62)
Berberine chloride

>  <Synonyms> (62)
N/A

>  <Target> (62)
Antifection

>  <Form> (62)
chloride

>  <CAS> (62)
633-65-8

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

$$$$
Limonin.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (63)
740

>  <Formula> (63)
C26H30O8

>  <MolWeight> (63)
470.5116

>  <Cat> (63)
S2319

>  <Name> (63)
Limonin

>  <Synonyms> (63)
N/A

>  <Target> (63)
Others

>  <Form> (63)
Free Base

>  <CAS> (63)
1180-71-8

>  <URL> (63)
http://www.selleckchem.com/products/Limonin.html

$$$$
Nobiletin.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (64)
750

>  <Formula> (64)
C21H22O8

>  <MolWeight> (64)
402.39458

>  <Cat> (64)
S2333

>  <Name> (64)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (64)
N/A 

>  <Target> (64)
MMP

>  <Form> (64)
Free Base

>  <CAS> (64)
478-01-3

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

$$$$
Parthenolide.cdx
csChFnd80/10262014192D

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 10  5  1  0  0  0  0
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 12 16  2  0  0  0  0
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M  END
>  <Mol_ID> (65)
757

>  <Formula> (65)
C15H20O3

>  <MolWeight> (65)
248.3175

>  <Cat> (65)
S2341

>  <Name> (65)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (65)
N/A 

>  <Target> (65)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (65)
Free Base

>  <CAS> (65)
20554-84-1

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

$$$$
LY 411575.cdx
csChFnd80/10262014192D

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209984-57-6

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http://www.selleckchem.com/products/ly-411575.html

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Rivaroxaban (Xarelto)

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N/A 

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Factor Xa

>  <Form> (67)
Free Base

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366789-02-8

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

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C26H41N3O5

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MG-132

>  <Synonyms> (68)
N/A 

>  <Target> (68)
Proteasome

>  <Form> (68)
Free Base

>  <CAS> (68)
133407-82-6 

>  <URL> (68)
http://www.selleckchem.com/products/MG132.html

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>  <CAS> (69)
856243-80-6

>  <URL> (69)
http://www.selleckchem.com/products/WP1130.html

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>  <Target> (70)
Gamma-secretase

>  <Form> (70)
Free Base

>  <CAS> (70)
471905-41-6 

>  <URL> (70)
http://www.selleckchem.com/products/mk-0752.html

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898

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C25H27F4N3O3S

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S1115

>  <Name> (71)
Odanacatib (MK 0822)

>  <Synonyms> (71)
MK0822

>  <Target> (71)
Cathepsin K

>  <Form> (71)
Free Base

>  <CAS> (71)
603139-19-1

>  <URL> (71)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
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>  <Synonyms> (72)
N/A

>  <Target> (72)
Gamma-secretase

>  <Form> (72)
Free Base

>  <CAS> (72)
209984-56-5

>  <URL> (72)
http://www.selleckchem.com/products/yo-01027.html

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C25H28N8O2

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>  <Name> (73)
Linagliptin (BI-1356)

>  <Synonyms> (73)
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>  <Target> (73)
DPP-4

>  <Form> (73)
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>  <CAS> (73)
668270-12-0

>  <URL> (73)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
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M  END
>  <Mol_ID> (74)
950

>  <Formula> (74)
C21H28N6O2

>  <MolWeight> (74)
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>  <Cat> (74)
S2768

>  <Name> (74)
Dinaciclib (SCH727965)

>  <Synonyms> (74)
N/A 

>  <Target> (74)
CDK

>  <Form> (74)
Free Base

>  <CAS> (74)
779353-01-4

>  <URL> (74)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
PAC1.cdx
csChFnd80/10262014192D

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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (75)
956

>  <Formula> (75)
C23H28N4O2

>  <MolWeight> (75)
392.49402

>  <Cat> (75)
S2738

>  <Name> (75)
PAC-1

>  <Synonyms> (75)
Procaspase activating compound 1

>  <Target> (75)
Caspase

>  <Form> (75)
Free Base

>  <CAS> (75)
315183-21-2

>  <URL> (75)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (76)
958

>  <Formula> (76)
C20H22ClN3O2

>  <MolWeight> (76)
371.86058

>  <Cat> (76)
S2627

>  <Name> (76)
Tubastatin A hydrochloride

>  <Synonyms> (76)
N/A

>  <Target> (76)
HDAC

>  <Form> (76)
Hydrochloride

>  <CAS> (76)
1310693-92-5

>  <URL> (76)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
LY2811376.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (77)
1022

>  <Formula> (77)
C15H14F2N4S

>  <MolWeight> (77)
320.3602664

>  <Cat> (77)
S1528

>  <Name> (77)
LY2811376

>  <Synonyms> (77)
LY 2811376 

>  <Target> (77)
5-alpha Reductase

>  <Form> (77)
Free Base

>  <CAS> (77)
1194044-20-6

>  <URL> (77)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Finasteride.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (78)
1024

>  <Formula> (78)
C23H36N2O2

>  <MolWeight> (78)
372.54414

>  <Cat> (78)
S1197

>  <Name> (78)
Finasteride

>  <Synonyms> (78)
N/A 

>  <Target> (78)
5-alpha Reductase

>  <Form> (78)
Free Base

>  <CAS> (78)
98319-26-7

>  <URL> (78)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Tioxolone.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (79)
1032

>  <Formula> (79)
C7H4O3S

>  <MolWeight> (79)
168.16986

>  <Cat> (79)
S2603

>  <Name> (79)
Tioxolone

>  <Synonyms> (79)
N/A 

>  <Target> (79)
Carbonic Anhydrase

>  <Form> (79)
Free Base

>  <CAS> (79)
4991-65-5

>  <URL> (79)
http://www.selleckchem.com/products/tioxolone.html

$$$$
Brinzolamide.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (80)
1050

>  <Formula> (80)
C12H21N3O5S3

>  <MolWeight> (80)
383.50724

>  <Cat> (80)
S3178

>  <Name> (80)
Brinzolamide

>  <Synonyms> (80)
Azopt 

>  <Target> (80)
Carbonic Anhydrase

>  <Form> (80)
Free Base

>  <CAS> (80)
138890-62-7

>  <URL> (80)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (81)
1072

>  <Formula> (81)
C40H57N5O7

>  <MolWeight> (81)
719.90988

>  <Cat> (81)
S2853

>  <Name> (81)
Carfilzomib (PR-171)

>  <Synonyms> (81)
N/A 

>  <Target> (81)
Proteasome

>  <Form> (81)
Free Base

>  <CAS> (81)
868540-17-4

>  <URL> (81)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Gambogic acid.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (82)
1109

>  <Formula> (82)
C38H44O8

>  <MolWeight> (82)
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>  <Cat> (82)
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>  <Name> (82)
Gambogic Acid

>  <Synonyms> (82)
N/A

>  <Target> (82)
Bcl-2,Caspase

>  <Form> (82)
Free Base

>  <CAS> (82)
2752-65-0

>  <URL> (82)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
U-104.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (83)
1112

>  <Formula> (83)
C13H12FN3O3S

>  <MolWeight> (83)
309.3160832

>  <Cat> (83)
S2866

>  <Name> (83)
U-104

>  <Synonyms> (83)
N/A

>  <Target> (83)
Carbonic Anhydrase

>  <Form> (83)
Free Base

>  <CAS> (83)
178606-66-1

>  <URL> (83)
http://www.selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (84)
1114

>  <Formula> (84)
C21H26N4O8S

>  <MolWeight> (84)
494.51814

>  <Cat> (84)
S2874

>  <Name> (84)
Camostat Mesilate (FOY-305)

>  <Synonyms> (84)
N/A

>  <Target> (84)
HCV Protease

>  <Form> (84)
Mesilate

>  <CAS> (84)
59721-29-8

>  <URL> (84)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
GW 441756.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (85)
1129

>  <Formula> (85)
C17H13N3O

>  <MolWeight> (85)
275.30462

>  <Cat> (85)
S2891

>  <Name> (85)
GW 441756

>  <Synonyms> (85)
N/A

>  <Target> (85)
Others

>  <Form> (85)
Free Base

>  <CAS> (85)
504433-23-2

>  <URL> (85)
http://www.selleckchem.com/products/gw-441756.html

$$$$

csChFnd80/10262014192D

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>  <Mol_ID> (86)
1181

>  <Formula> (86)
C18H25N3O2

>  <MolWeight> (86)
315.41

>  <Cat> (86)
S1540

>  <Name> (86)
Saxagliptin (BMS-477118,Onglyza)

>  <Synonyms> (86)
N/A

>  <Target> (86)
DPP-4

>  <Form> (86)
Free Base

>  <CAS> (86)
361442-04-8

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

$$$$
Argatroban.cdx
csChFnd80/10262014192D

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   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
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 18 19  1  0  0  0  0
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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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 25 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
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M  END
>  <Mol_ID> (87)
1200

>  <Formula> (87)
C23H36N6O5S

>  <MolWeight> (87)
508.63414

>  <Cat> (87)
S2069

>  <Name> (87)
Argatroban

>  <Synonyms> (87)
N/A

>  <Target> (87)
Thrombin

>  <Form> (87)
Free Base

>  <CAS> (87)
74863-84-6

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

$$$$
Mecarbinate.cdx
csChFnd80/10262014192D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (88)
1201

>  <Formula> (88)
C13H15NO3

>  <MolWeight> (88)
233.2631

>  <Cat> (88)
S2074

>  <Name> (88)
Mecarbinate

>  <Synonyms> (88)
N/A

>  <Target> (88)
Others

>  <Form> (88)
Free Base

>  <CAS> (88)
15574-49-9

>  <URL> (88)
http://www.selleckchem.com/products/mecarbinate.html

$$$$
Gabexate mesylate.cdx
csChFnd80/10262014192D

 28 27  0  0  0  0  0  0  0  0999 V2000
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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
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (89)
1213

>  <Formula> (89)
C17H27N3O7S

>  <MolWeight> (89)
417.47718

>  <Cat> (89)
S2101

>  <Name> (89)
Gabexate mesylate

>  <Synonyms> (89)
N/A

>  <Target> (89)
Proteasome

>  <Form> (89)
Mesylate

>  <CAS> (89)
56974-61-9

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

$$$$
Pazopanib.cdx
csChFnd80/10262014192D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    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> (90)
1233

>  <Formula> (90)
C21H23N7O2S

>  <MolWeight> (90)
437.51802

>  <Cat> (90)
S3012

>  <Name> (90)
Pazopanib

>  <Synonyms> (90)
N/A

>  <Target> (90)
VEGFR

>  <Form> (90)
Free Base

>  <CAS> (90)
444731-52-6

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

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/10262014192D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (91)
1237

>  <Formula> (91)
C25H35N3O6S

>  <MolWeight> (91)
505.6269

>  <Cat> (91)
S1639

>  <Name> (91)
Amprenavir (Agenerase)

>  <Synonyms> (91)
Agenerase

>  <Target> (91)
HIV Protease

>  <Form> (91)
Free Base

>  <CAS> (91)
161814-49-9

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

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (92)
1238

>  <Formula> (92)
C29H43N3O8S

>  <MolWeight> (92)
593.73202

>  <Cat> (92)
S1620

>  <Name> (92)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (92)
Prezista, TMC114

>  <Target> (92)
HIV Protease

>  <Form> (92)
Ethanolate

>  <CAS> (92)
635728-49-3

>  <URL> (92)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Apoptosis Activator II.cdx
csChFnd80/10262014192D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (93)
1243

>  <Formula> (93)
C15H9Cl2NO2

>  <MolWeight> (93)
306.14346

>  <Cat> (93)
S2927

>  <Name> (93)
Apoptosis Activator 2

>  <Synonyms> (93)
N/A

>  <Target> (93)
Caspase

>  <Form> (93)
Free Base

>  <CAS> (93)
79183-19-0

>  <URL> (93)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/10262014192D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 14  8  1  1  0  0  0
M  END
>  <Mol_ID> (94)
1249

>  <Formula> (94)
C20H24ClN5O2

>  <MolWeight> (94)
401.88986

>  <Cat> (94)
S2847

>  <Name> (94)
Cathepsin Inhibitor 1

>  <Synonyms> (94)
N/A

>  <Target> (94)
Cysteine Protease

>  <Form> (94)
Free Base

>  <CAS> (94)
225120-65-0

>  <URL> (94)
http://www.selleckchem.com/products/cathepsin-Inhibitor-1.html

$$$$
PF-04171426.cdx
csChFnd80/10262014192D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
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M  END
>  <Mol_ID> (95)
1262

>  <Formula> (95)
C15H24N4O4

>  <MolWeight> (95)
324.37546

>  <Cat> (95)
S2224

>  <Name> (95)
UK 383367

>  <Synonyms> (95)
UK-383367

>  <Target> (95)
Procollagen C Proteinase

>  <Form> (95)
Free Base

>  <CAS> (95)
348622-88-8

>  <URL> (95)
http://www.selleckchem.com/products/uk-383367.html

$$$$
methazolamide.cdx
csChFnd80/10262014192D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    1.7727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
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  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (96)
1280

>  <Formula> (96)
C5H8N4O3S2

>  <MolWeight> (96)
236.27202

>  <Cat> (96)
S4039

>  <Name> (96)
Methazolamide

>  <Synonyms> (96)
N/A

>  <Target> (96)
Carbonic Anhydrase

>  <Form> (96)
Free Base

>  <CAS> (96)
554-57-4

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

$$$$
JZL184.cdx
csChFnd80/10262014192D

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    1.2124    5.7589    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.4589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 18 19  2  0  0  0  0
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 16 20  2  0  0  0  0
 15 17  2  0  0  0  0
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 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
 21 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 24 26  2  0  0  0  0
 10 27  1  0  0  0  0
  4 10  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 36 37  2  0  0  0  0
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 33 36  1  0  0  0  0
  9 30  1  0  0  0  0
M  END
>  <Mol_ID> (97)
1284

>  <Formula> (97)
C27H24N2O9

>  <MolWeight> (97)
520.48746

>  <Cat> (97)
S4904

>  <Name> (97)
JZL184

>  <Synonyms> (97)
N/A

>  <Target> (97)
Lipase

>  <Form> (97)
Free Base

>  <CAS> (97)
1101854-58-3

>  <URL> (97)
http://www.selleckchem.com/products/jzl184.html

$$$$
Deoxyarbutin.cdx
csChFnd80/10262014192D

 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
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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  9  1  0  0  0  0
M  END
>  <Mol_ID> (98)
1329

>  <Formula> (98)
C11H14O3

>  <MolWeight> (98)
194.22706

>  <Cat> (98)
S4132

>  <Name> (98)
Deoxyarbutin

>  <Synonyms> (98)
D-arbutin

>  <Target> (98)
Tyrosinase

>  <Form> (98)
Free Base

>  <CAS> (98)
53936-56-4

>  <URL> (98)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/10262014192D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   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
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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
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (99)
1333

>  <Formula> (99)
C10H11NaO2

>  <MolWeight> (99)
186.18291

>  <Cat> (99)
S4125

>  <Name> (99)
Sodium Phenylbutyrate

>  <Synonyms> (99)
N/A

>  <Target> (99)
HDAC

>  <Form> (99)
Sodium Salt

>  <CAS> (99)
1716-12-7

>  <URL> (99)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Cyclandelate.cdx
csChFnd80/10262014192D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 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 14  1  0  0  0  0
M  END
>  <Mol_ID> (100)
1360

>  <Formula> (100)
C17H24O3

>  <MolWeight> (100)
276.37066

>  <Cat> (100)
S4189

>  <Name> (100)
Cyclandelate

>  <Target> (100)
Others

>  <Form> (100)
Free Base

>  <CAS> (100)
456-59-7

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

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/10262014192D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8300    1.2082    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
  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
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  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 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (101)
1379

>  <Formula> (101)
C16H19N3O4S

>  <MolWeight> (101)
349.40476

>  <Cat> (101)
S2693

>  <Name> (101)
Resminostat (RAS2410)

>  <Synonyms> (101)
4SC-201, BYK408740

>  <Target> (101)
HDAC

>  <Form> (101)
Free Base

>  <CAS> (101)
864814-88-0

>  <URL> (101)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
b-AP15.cdx
csChFnd80/10262014192D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    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
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>  <Mol_ID> (102)
1399

>  <Formula> (102)
C22H17N3O6

>  <MolWeight> (102)
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>  <Cat> (102)
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>  <Name> (102)
b-AP15

>  <Synonyms> (102)
N/A

>  <Target> (102)
DUB

>  <Form> (102)
Free Base

>  <CAS> (102)
1009817-63-3

>  <URL> (102)
http://www.selleckchem.com/products/b-ap15.html

$$$$
MDBN.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (103)
1414

>  <Formula> (103)
C9H7NO4

>  <MolWeight> (103)
193.15618

>  <Cat> (103)
S4921

>  <Name> (103)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (103)
N/A

>  <Target> (103)
Tyrosinase,p97,Syk,Src

>  <Form> (103)
Free Base

>  <CAS> (103)
1485-00-3

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

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/10262014192D

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>  <Mol_ID> (104)
1486

>  <Formula> (104)
C22H29FN3O9P

>  <MolWeight> (104)
529.4525242

>  <Cat> (104)
S2794

>  <Name> (104)
Sofosbuvir(PSI-7977)

>  <Synonyms> (104)
N/A

>  <Target> (104)
DNA/RNA Synthesis

>  <Form> (104)
Free Base

>  <CAS> (104)
1190307-88-0

>  <URL> (104)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/10262014192D

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>  <Mol_ID> (105)
1494

>  <Formula> (105)
C36H53N7O6

>  <MolWeight> (105)
679.84932

>  <Cat> (105)
S1538

>  <Name> (105)
Telaprevir (VX-950)

>  <Synonyms> (105)
LY-570310, MP-424

>  <Target> (105)
HCV Protease

>  <Form> (105)
Free Base

>  <CAS> (105)
402957-28-2

>  <URL> (105)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (106)
1496

>  <Formula> (106)
C46H58Cl2N4O18

>  <MolWeight> (106)
1025.87472

>  <Cat> (106)
S4163

>  <Name> (106)
Doxycycline hyclate

>  <Synonyms> (106)
N/A

>  <Target> (106)
MMP

>  <Form> (106)
hyclate

>  <CAS> (106)
24390-14-5

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

$$$$
Nelfinavir mesylate .cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (107)
1507

>  <Formula> (107)
C33H49N3O7S2

>  <MolWeight> (107)
663.88806

>  <Cat> (107)
S4282

>  <Name> (107)
Nelfinavir Mesylate

>  <Synonyms> (107)
N/A

>  <Target> (107)
HIV Protease

>  <Form> (107)
Mesylate

>  <CAS> (107)
159989-65-8

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

$$$$
S4002.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (108)
1552

>  <Formula> (108)
C16H20F6N5O6P

>  <MolWeight> (108)
523.3240802

>  <Cat> (108)
S4002

>  <Name> (108)
Sitagliptin phosphate monohydrate

>  <Synonyms> (108)
MK-0431

>  <Target> (108)
DPP-4

>  <Form> (108)
phosphate &monohydrate

>  <CAS> (108)
654671-77-9

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

$$$$
S1096-JNJ26481585.cdx
csChFnd80/10262014192D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (109)
1558

>  <Formula> (109)
C21H28Cl2N6O2

>  <MolWeight> (109)
467.39202

>  <Cat> (109)
S1096

>  <Name> (109)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (109)
N/A

>  <Target> (109)
HDAC

>  <Form> (109)
Dihydrochloride

>  <CAS> (109)
875320-31-3

>  <URL> (109)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
Acetazolamide.cdx
csChFnd80/10262014192D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (110)
1565

>  <Formula> (110)
C4H6N4O3S2

>  <MolWeight> (110)
222.24544

>  <Cat> (110)
S4506

>  <Name> (110)
Acetazolamide

>  <Synonyms> (110)
Diamox

>  <Target> (110)
Carbonic Anhydrase

>  <Form> (110)
Free Base

>  <CAS> (110)
59-66-5

>  <URL> (110)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/10262014192D

 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
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    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
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    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
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    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
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (111)
1602

>  <Formula> (111)
C12H18O2

>  <MolWeight> (111)
194.27012

>  <Cat> (111)
S4571

>  <Name> (111)
Hexylresorcinol

>  <Synonyms> (111)
4-Hexylresorcinol

>  <Target> (111)
Tyrosinase

>  <Form> (111)
Free Base

>  <CAS> (111)
136-77-6

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

$$$$
S4591 Nitroxoline.cdx
csChFnd80/10262014192D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (112)
1619

>  <Formula> (112)
C9H6N2O3

>  <MolWeight> (112)
190.15554

>  <Cat> (112)
S4591

>  <Name> (112)
Nitroxoline

>  <Synonyms> (112)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (112)
Topoisomerase

>  <Form> (112)
Free Base

>  <CAS> (112)
4008-48-4

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

$$$$

csChFnd80/10262014192D

 35 31  0  0  0  0  0  0  0  0999 V2000
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 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> (113)
1669

>  <Formula> (113)
C20H29N2NaO11S

>  <MolWeight> (113)
528.50583

>  <Cat> (113)
S4666

>  <Name> (113)
Sivelestat sodium tetrahydrate

>  <Synonyms> (113)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (113)
Serine Protease

>  <Form> (113)
Sodium salt tetrahydrate

>  <CAS> (113)
201677-61-4

>  <URL> (113)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/10262014192D

 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> (114)
1692

>  <Formula> (114)
C18H27N3O3

>  <MolWeight> (114)
333.42528

>  <Cat> (114)
S4697

>  <Name> (114)
Saxagliptin hydrate 

>  <Synonyms> (114)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (114)
DPP-4

>  <Form> (114)
hydrate

>  <CAS> (114)
945667-22-1

>  <URL> (114)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/10262014192D

 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> (115)
1693

>  <Formula> (115)
C22H30N6ORS

>  <MolWeight> (115)
426.5782

>  <Cat> (115)
S4636

>  <Name> (115)
Teneligliptin hydrobromide

>  <Synonyms> (115)
Teneligliptin hydrobromide anhydrous

>  <Target> (115)
DPP-4

>  <Form> (115)
hydrobromide

>  <CAS> (115)
906093-29-6

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

$$$$
Atazanavir.cdx
csChFnd80/10262014192D

 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
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 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> (116)
1694

>  <Formula> (116)
C38H52N6O7

>  <MolWeight> (116)
704.85548

>  <Cat> (116)
S4662

>  <Name> (116)
Atazanavir

>  <Synonyms> (116)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (116)
HIV Protease

>  <Form> (116)
Free Base

>  <CAS> (116)
198904-31-3

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

$$$$
S4715 Benzamide.cdx
csChFnd80/10262014192D

  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> (117)
1706

>  <Formula> (117)
C7H7NO

>  <MolWeight> (117)
121.13658

>  <Cat> (117)
S4715

>  <Name> (117)
Benzamide

>  <Synonyms> (117)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (117)
Others

>  <Form> (117)
Free Base

>  <CAS> (117)
55-21-0

>  <URL> (117)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/10262014192D

 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> (118)
1712

>  <Formula> (118)
C6H7NO2S

>  <MolWeight> (118)
157.19028

>  <Cat> (118)
S4725

>  <Name> (118)
Benzenesulfonamide

>  <Synonyms> (118)
N/A

>  <Target> (118)
Carbonic Anhydrase

>  <Form> (118)
Free Base

>  <CAS> (118)
36070

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

$$$$
S4710 Picolinamide.cdx
csChFnd80/10262014192D

  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> (119)
1715

>  <Formula> (119)
C6H6N2O

>  <MolWeight> (119)
122.12464

>  <Cat> (119)
S4710

>  <Name> (119)
Picolinamide

>  <Synonyms> (119)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (119)
PARP

>  <Form> (119)
Free Base

>  <CAS> (119)
1452-77-3

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

$$$$
MK4827.cdx
csChFnd80/10262014192D

 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> (120)
1720

>  <Formula> (120)
C19H20N4O

>  <MolWeight> (120)
320.3883

>  <Cat> (120)
S2741

>  <Name> (120)
MK-4827(Niraparib)

>  <Synonyms> (120)
N/A

>  <Target> (120)
PARP

>  <Form> (120)
Free Base

>  <CAS> (120)
1038915-60-4

>  <URL> (120)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/10262014192D

 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> (121)
1728

>  <Formula> (121)
C14H12O4

>  <MolWeight> (121)
244.24268

>  <Cat> (121)
S4739

>  <Name> (121)
Oxyresveratrol

>  <Synonyms> (121)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (121)
Others

>  <Form> (121)
Free Base

>  <CAS> (121)
29700-22-9

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

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/10262014192D

 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> (122)
1753

>  <Formula> (122)
C7H5ClO3

>  <MolWeight> (122)
172.5658

>  <Cat> (122)
S3691

>  <Name> (122)
4-Chloro-2-hydroxybenzoic acid

>  <Synonyms> (122)
4-chloro salicylic acid

>  <Target> (122)
Others

>  <Form> (122)
free base

>  <CAS> (122)
5106-98-9

>  <URL> (122)
http://www.selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/10262014192D

  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> (123)
1754

>  <Formula> (123)
C6H7NO2

>  <MolWeight> (123)
125.12528

>  <Cat> (123)
S3692

>  <Name> (123)
N-Ethylmaleimide (NEM)

>  <Synonyms> (123)
N/A

>  <Target> (123)
cysteine peptidases

>  <Form> (123)
free base

>  <CAS> (123)
128-53-0

>  <URL> (123)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/10262014192D

 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
  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
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  4  9  2  0  0  0  0
  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> (124)
1756

>  <Formula> (124)
C7H11ClN2O2S

>  <MolWeight> (124)
222.69244

>  <Cat> (124)
S3697

>  <Name> (124)
Mafenide hydrochloride

>  <Synonyms> (124)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (124)
carbonic anhydrase

>  <Form> (124)
hydrochloride

>  <CAS> (124)
138-37-4

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

$$$$
S3610 Cordycepin.cdx
csChFnd80/10262014192D

 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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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  6 11  2  0  0  0  0
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  8 13  1  0  0  0  0
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 10 15  2  0  0  0  0
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 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (125)
1773

>  <Formula> (125)
C10H13N5O3

>  <MolWeight> (125)
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>  <Cat> (125)
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>  <Name> (125)
Cordycepin

>  <Synonyms> (125)
N/A

>  <Target> (125)
Others

>  <Form> (125)
free base

>  <CAS> (125)
73-03-0

>  <URL> (125)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (126)
1804

>  <Formula> (126)
C38H50N6O9S

>  <MolWeight> (126)
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>  <Cat> (126)
S3728

>  <Name> (126)
Grazoprevir

>  <Synonyms> (126)
MK5172

>  <Target> (126)
Hepatitis C Virus NS3/4A Protease

>  <Form> (126)
free base

>  <CAS> (126)
1350514-68-9

>  <URL> (126)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/10262014192D

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>  <Mol_ID> (127)
1814

>  <Formula> (127)
C9H14N2O4S

>  <MolWeight> (127)
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>  <Cat> (127)
S3647

>  <Name> (127)
Mafenide Acetate

>  <Synonyms> (127)
N/A

>  <Target> (127)
carbonic anhydrase

>  <Form> (127)
acetate

>  <CAS> (127)
13009-99-9

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

$$$$
S3724 Velpatasvir.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (128)
1838

>  <Formula> (128)
C49H54N8O8

>  <MolWeight> (128)
883.00186

>  <Cat> (128)
S3724

>  <Name> (128)
Velpatasvir

>  <Synonyms> (128)
GS-5816

>  <Target> (128)
NS5A

>  <Form> (128)
free base

>  <CAS> (128)
1377049-84-7

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

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (129)
1853

>  <Formula> (129)
C27H45N5O5

>  <MolWeight> (129)
519.6767

>  <Cat> (129)
S3733

>  <Name> (129)
Boceprevir

>  <Synonyms> (129)
N/A

>  <Target> (129)
hepatitis C virus (HCV) protease

>  <Form> (129)
free base

>  <CAS> (129)
394730-60-0

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

$$$$
S3835 Loganin.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (130)
1904

>  <Formula> (130)
C17H26O10

>  <MolWeight> (130)
390.38234

>  <Cat> (130)
S3835

>  <Name> (130)
Loganin

>  <Synonyms> (130)
Loganoside

>  <Target> (130)
AChE,BACE1,BChE

>  <Form> (130)
free base

>  <CAS> (130)
18524-94-2

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

$$$$
S3783 Echinacoside.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (131)
1927

>  <Formula> (131)
C35H46O20

>  <MolWeight> (131)
786.72774

>  <Cat> (131)
S3783

>  <Name> (131)
Echinacoside

>  <Synonyms> (131)
N/A

>  <Target> (131)
Others

>  <Form> (131)
free base

>  <CAS> (131)
82854-37-3

>  <URL> (131)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/10262014192D

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    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
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    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
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  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> (132)
1969

>  <Formula> (132)
C16H18ClNO4

>  <MolWeight> (132)
323.77142

>  <Cat> (132)
S3800

>  <Name> (132)
Lycorine hydrochloride

>  <Synonyms> (132)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (132)
HCV proteases

>  <Form> (132)
hydrochloride

>  <CAS> (132)
2188-68-3

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

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/10262014192D

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 49 54  1  6  0  0  0
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M  END
>  <Mol_ID> (133)
1980

>  <Formula> (133)
C41H68O14

>  <MolWeight> (133)
784.97022

>  <Cat> (133)
S3901

>  <Name> (133)
Astragaloside IV

>  <Synonyms> (133)
AST-IV, AS-IV

>  <Target> (133)
Others

>  <Form> (133)
free base

>  <CAS> (133)
84687-43-4

>  <URL> (133)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/10262014192D

 32 37  0  0  0  0  0  0  0  0999 V2000
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    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (134)
1982

>  <Formula> (134)
C20H24O11

>  <MolWeight> (134)
440.39796

>  <Cat> (134)
S3781

>  <Name> (134)
Ginkgolide C

>  <Synonyms> (134)
BN-52022

>  <Target> (134)
Others

>  <Form> (134)
free base

>  <CAS> (134)
15291-76-6

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

$$$$
Plerixafor 8HCl.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (135)
2004

>  <Formula> (135)
C28H62Cl8N8

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Plerixafor 8HCl (DB06809)

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AMD3100 

>  <Target> (135)
CXCR

>  <Form> (135)
Octahydrochloride 

>  <CAS> (135)
155148-31-5

>  <URL> (135)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
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>  <Mol_ID> (136)
2018

>  <Formula> (136)
C18H18N2O4

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326.34652

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S8043

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Scriptaid 

>  <Synonyms> (136)
Scriptide, GCK 1026

>  <Target> (136)
HDAC

>  <Form> (136)
Free Base

>  <CAS> (136)
287383-59-9

>  <URL> (136)
https://www.selleckchem.com/products/scriptaid.html

$$$$
Batimastat (BB-94).cdx
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>  <Mol_ID> (137)
2024

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Batimastat (BB-94)

>  <Synonyms> (137)
Batimastat

>  <Target> (137)
MMP

>  <Form> (137)
Free Base

>  <CAS> (137)
130370-60-4

>  <URL> (137)
https://www.selleckchem.com/products/bb-94.html

$$$$
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>  <Mol_ID> (138)
2025

>  <Formula> (138)
C20H28N4O4

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Ilomastat (GM6001, Galardin)

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N/A

>  <Target> (138)
MMP

>  <Form> (138)
Free Base

>  <CAS> (138)
142880-36-2

>  <URL> (138)
https://www.selleckchem.com/products/gm6001.html

$$$$
TCID.cdx
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>  <Mol_ID> (139)
2035

>  <Formula> (139)
C9H2Cl4O2

>  <MolWeight> (139)
283.92298

>  <Cat> (139)
S7140

>  <Name> (139)
TCID

>  <Synonyms> (139)
UCH-L3 Inhibitor

>  <Target> (139)
DUB

>  <Form> (139)
Free Base

>  <CAS> (139)
30675-13-9

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

$$$$
IU1.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (140)
2037

>  <Formula> (140)
C18H21FN2O

>  <MolWeight> (140)
300.3705432

>  <Cat> (140)
S7134

>  <Name> (140)
IU1

>  <Synonyms> (140)
N/A

>  <Target> (140)
Proteasome

>  <Form> (140)
Free Base

>  <CAS> (140)
314245-33-5

>  <URL> (140)
http://www.selleckchem.com/products/iu1.html

$$$$
LDN-57444.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (141)
2047

>  <Formula> (141)
C17H11Cl3N2O3

>  <MolWeight> (141)
397.63984

>  <Cat> (141)
S7135

>  <Name> (141)
LDN-57444

>  <Synonyms> (141)
N/A

>  <Target> (141)
Proteasome

>  <Form> (141)
Free Base

>  <CAS> (141)
668467-91-2

>  <URL> (141)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
P005091(P5091) .cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (142)
2051

>  <Formula> (142)
C12H7Cl2NO3S2

>  <MolWeight> (142)
348.22488

>  <Cat> (142)
S7132

>  <Name> (142)
P5091 (P005091)

>  <Synonyms> (142)
N/A

>  <Target> (142)
DUB

>  <Form> (142)
Free Base

>  <CAS> (142)
882257-11-6

>  <URL> (142)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (143)
2067

>  <Formula> (143)
C26H45NO6S

>  <MolWeight> (143)
499.7036

>  <Cat> (143)
S3865

>  <Name> (143)
Taurochenodeoxycholic acid

>  <Synonyms> (143)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (143)
Others

>  <Form> (143)
free base

>  <CAS> (143)
516-35-8

>  <URL> (143)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (144)
2089

>  <Formula> (144)
C16H17NO4

>  <MolWeight> (144)
287.31048

>  <Cat> (144)
S3903

>  <Name> (144)
Lycorine

>  <Synonyms> (144)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (144)
acetylcholinesterase 

>  <Form> (144)
free base

>  <CAS> (144)
476-28-8

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

$$$$
S4935 Asunaprevir.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (145)
2167

>  <Formula> (145)
C35H46ClN5O9S

>  <MolWeight> (145)
748.28584

>  <Cat> (145)
S4935

>  <Name> (145)
Asunaprevir

>  <Synonyms> (145)
BMS-650032

>  <Target> (145)
hepatitis C virus enzyme serine protease NS

>  <Form> (145)
free base

>  <CAS> (145)
630420-16-5

>  <URL> (145)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (146)
2169

>  <Formula> (146)
C38H47N5O7S2

>  <MolWeight> (146)
749.93908

>  <Cat> (146)
S5015

>  <Name> (146)
TMC-435, TMC-435350

>  <Synonyms> (146)
TMC-435, TMC-435350

>  <Target> (146)
HCV NS3/4A protease

>  <Form> (146)
free base

>  <CAS> (146)
923604-59-5

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

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (147)
2231

>  <Formula> (147)
C10H13N5O

>  <MolWeight> (147)
219.24312

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(E)-Zeatin

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1637-39-4

>  <URL> (147)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/10262014192D

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2249

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C12H22O12

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358.29588

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S4964

>  <Name> (148)
Lactobionic acid

>  <Synonyms> (148)
Galactosylgluconic acid

>  <Target> (148)
Others

>  <CAS> (148)
96-82-2

>  <URL> (148)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/10262014192D

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2286

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C18H21N5O2

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339.39164

>  <Cat> (149)
S2868

>  <Name> (149)
Alogliptin£¨SYR-322£©

>  <Synonyms> (149)
N/A

>  <Target> (149)
DPP-4

>  <Form> (149)
Free Base

>  <CAS> (149)
850649-61-5

>  <URL> (149)
http://www.selleckchem.com/products/alogliptin-syr-322.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/10262014192D

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>  <Mol_ID> (150)
2300

>  <Formula> (150)
C18H21N5O2

>  <MolWeight> (150)
339.39164

>  <Cat> (150)
S5365

>  <Name> (150)
Alogliptin

>  <CAS> (150)
850649-61-5

$$$$
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>  <Mol_ID> (151)
2322

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C24H27N5O3

>  <MolWeight> (151)
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>  <Cat> (151)
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>  <Name> (151)
ACY-1215

>  <Synonyms> (151)
N/A

>  <Target> (151)
HDAC

>  <Form> (151)
Free Base

>  <CAS> (151)
1316214-52-4

>  <URL> (151)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
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csChFnd80/10262014192D

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M  END
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PARP

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Free Base

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1048371-03-4

>  <URL> (152)
http://www.selleckchem.com/products/upf-1069.html

$$$$
Oprozomib (ONX 0912).cdx
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2350

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C25H32N4O7S

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Oprozomib (ONX 0912)

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N/A

>  <Target> (153)
Proteasome

>  <Form> (153)
Free Base

>  <CAS> (153)
935888-69-0

>  <URL> (153)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
AZD 2461.cdx
csChFnd80/10262014192D

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2371

>  <Formula> (154)
C22H22FN3O3

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S7029

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AZD2461

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N/A

>  <Target> (154)
PARP

>  <Form> (154)
Free Base

>  <CAS> (154)
1174043-16-3

>  <URL> (154)
https://www.selleckchem.com/products/azd2461.html

$$$$
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csChFnd80/10262014192D

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SBC-115076

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N/A

>  <Target> (155)
Others

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Free Base

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489415-96-5

>  <URL> (155)
http://www.selleckchem.com/products/sbc-115076.html

$$$$
Dorzolamide HCL.cdx
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Dorzolamide HCL

>  <Synonyms> (156)
Trusopt, Cosopt

>  <Target> (156)
Carbonic Anhydrase

>  <Form> (156)
Hydrochloride

>  <CAS> (156)
130693-82-2

>  <URL> (156)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Sodium butyrate.cdx
csChFnd80/10262014192D

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2426

>  <Formula> (157)
C4H7NaO2

>  <MolWeight> (157)
110.08695

>  <Cat> (157)
S1999

>  <Name> (157)
Sodium butyrate

>  <Synonyms> (157)
Butyric acid sodium salt

>  <Target> (157)
HDAC

>  <Form> (157)
Sodium Salt

>  <CAS> (157)
156-54-7

>  <URL> (157)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
P22077.cdx
csChFnd80/10262014192D

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2474

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C12H7F2NO3S2

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315.3156864

>  <Cat> (158)
S7133

>  <Name> (158)
P22077

>  <Synonyms> (158)
N/A

>  <Target> (158)
DUB

>  <Form> (158)
Free Base

>  <CAS> (158)
1247819-59-5

>  <URL> (158)
http://www.selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/10262014192D

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2475

>  <Formula> (159)
C7H5N5S2

>  <MolWeight> (159)
223.2781

>  <Cat> (159)
S7130

>  <Name> (159)
PR-619

>  <Synonyms> (159)
N/A

>  <Target> (159)
DUB

>  <Form> (159)
Free Base

>  <CAS> (159)
2645-32-1

>  <URL> (159)
http://www.selleckchem.com/products/pr-619.html

$$$$
E-64.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (160)
2489

>  <Formula> (160)
C15H27N5O5

>  <MolWeight> (160)
357.40538

>  <Cat> (160)
S7379

>  <Name> (160)
E-64

>  <Synonyms> (160)
N/A

>  <Target> (160)
Cysteine Protease

>  <Form> (160)
Free Base

>  <CAS> (160)
66701-25-5

>  <URL> (160)
http://www.selleckchem.com/products/e-64.html

$$$$
Xanthohumol.cdx
csChFnd80/10262014192D

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2495

>  <Formula> (161)
C21H22O5

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Xanthohumol

>  <Synonyms> (161)
N/A

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COX

>  <Form> (161)
Free Base

>  <CAS> (161)
6754-58-1

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

$$$$
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1227163-84-9

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PARP

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Free Base

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1380672-07-0

>  <URL> (163)
http://www.selleckchem.com/products/g007-lk.html

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C27H41F2N5O

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PF-03084014 (PF-3084014)

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N/A

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Gamma-secretase

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Free Base

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1290543-63-3

>  <URL> (164)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

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VR23

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N/A

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Proteasome

>  <Form> (165)
Free Base

>  <CAS> (165)
1624602-30-7

>  <URL> (165)
http://www.selleckchem.com/products/vr23.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/10262014192D

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C8H16O2

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Valproic acid

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2-Propylvaleric Acid, Sodium valproate

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HDAC1

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free base

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99-66-1

>  <URL> (166)
http://www.selleckchem.com/products/valproic-acid.html

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csChFnd80/10262014192D

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free base

>  <CAS> (167)
1206731-57-8

>  <URL> (167)
http://www.selleckchem.com/products/wt161.html

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NSC 405020.cdx
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MMP

>  <Form> (168)
Free Base

>  <CAS> (168)
2044451

>  <URL> (168)
http://www.selleckchem.com/products/nsc-405020.html

$$$$
RGFP966.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (169)
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>  <Formula> (169)
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>  <MolWeight> (169)
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>  <Cat> (169)
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>  <Name> (169)
RGFP966

>  <Synonyms> (169)
N/A

>  <Target> (169)
HDAC

>  <Form> (169)
Free Base

>  <CAS> (169)
1396841-57-8

>  <URL> (169)
http://www.selleckchem.com/products/rgfp966.html

$$$$
terfenadine.cdx
csChFnd80/10262014192D

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>  <Formula> (170)
C32H41NO2

>  <MolWeight> (170)
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>  <Cat> (170)
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>  <Name> (170)
terfenadine

>  <Synonyms> (170)
N/A

>  <Target> (170)
Others

>  <Form> (170)
Free Base

>  <CAS> (170)
50679-08-8

>  <URL> (170)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Tasisulam (LY573636).cdx
csChFnd80/10262014192D

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Caspase

>  <Form> (171)
Free Base

>  <CAS> (171)
519055-62-0

>  <URL> (171)
http://www.selleckchem.com/products/tasisulam.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/10262014192D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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M  END
>  <Mol_ID> (172)
2731

>  <Formula> (172)
C20H25N3O2

>  <MolWeight> (172)
339.4314

>  <Cat> (172)
S7292

>  <Name> (172)
RG2833 (RGFP109)

>  <Synonyms> (172)
N/A

>  <Target> (172)
HDAC

>  <Form> (172)
Free Base

>  <CAS> (172)
1215493-56-3

>  <URL> (172)
http://www.selleckchem.com/products/rg2833-rgfp109.html

$$$$
Atglistatin.cdx
csChFnd80/10262014192D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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   13.3368    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
  3  4  2  0  0  0  0
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 15  7  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (173)
2760

>  <Formula> (173)
C17H21N3O

>  <MolWeight> (173)
283.36814

>  <Cat> (173)
S7364

>  <Name> (173)
Atglistatin

>  <Synonyms> (173)
N/A

>  <Target> (173)
Lipase

>  <Form> (173)
Free Base

>  <CAS> (173)
1469924-27-3

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

$$$$
LM-3229 ME 0328.cdx
csChFnd80/10262014192D

 24 26  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
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   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
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   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
>  <Mol_ID> (174)
2762

>  <Formula> (174)
C19H19N3O2

>  <MolWeight> (174)
321.37306

>  <Cat> (174)
S7438

>  <Name> (174)
ME0328

>  <Synonyms> (174)
N/A

>  <Target> (174)
PARP

>  <Form> (174)
Free Base

>  <CAS> (174)
1445251-22-8

>  <URL> (174)
http://www.selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/10262014192D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (175)
2763

>  <Formula> (175)
C17H30N2O5

>  <MolWeight> (175)
342.4305

>  <Cat> (175)
S7393

>  <Name> (175)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (175)
E-64d

>  <Target> (175)
Cysteine Protease

>  <Form> (175)
Free Base

>  <CAS> (175)
88321-09-9

>  <URL> (175)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
LM-3267.cdx
csChFnd80/10262014192D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (176)
2783

>  <Formula> (176)
C19H23N3O3

>  <MolWeight> (176)
341.40422

>  <Cat> (176)
S7473

>  <Name> (176)
Nexturastat A

>  <Synonyms> (176)
N/A

>  <Target> (176)
Nexturastat A

>  <Form> (176)
Free Base

>  <CAS> (176)
1403783-31-2

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

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/10262014192D

 22 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (177)
2795

>  <Formula> (177)
C15H26N2O5

>  <MolWeight> (177)
314.37734

>  <Cat> (177)
S7392

>  <Name> (177)
Loxistatin Acid (E-64C)

>  <Synonyms> (177)
NSC 694279, EP 475

>  <Target> (177)
Cysteine Protease

>  <Form> (177)
Free Base

>  <CAS> (177)
76684-89-4

>  <URL> (177)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
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csChFnd80/10262014192D

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2797

>  <Formula> (178)
C18H20FN5O2

>  <MolWeight> (178)
357.3821032

>  <Cat> (178)
S7513

>  <Name> (178)
Trelagliptin

>  <Synonyms> (178)
SYR-472

>  <Target> (178)
DPP-4

>  <Form> (178)
Free Base

>  <CAS> (178)
865759-25-7

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

$$$$
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csChFnd80/10262014192D

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>  <Mol_ID> (179)
2812

>  <Formula> (179)
C21H23FN2O4

>  <MolWeight> (179)
386.4167232

>  <Cat> (179)
S7391

>  <Name> (179)
Z-FA-FMK

>  <Synonyms> (179)
N/A

>  <Target> (179)
Cysteine Protease

>  <Form> (179)
Free Base

>  <CAS> (179)
197855-65-5

>  <URL> (179)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
ML323.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (180)
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>  <Formula> (180)
C23H24N6

>  <MolWeight> (180)
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ML323

>  <Synonyms> (180)
N/A

>  <Target> (180)
DUB

>  <Form> (180)
Free Base

>  <CAS> (180)
1572414-83-5

>  <URL> (180)
http://www.selleckchem.com/products/ml323.html

$$$$
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M  END
>  <Mol_ID> (181)
2823

>  <Formula> (181)
C24H20F3N5O4S

>  <MolWeight> (181)
531.5069096

>  <Cat> (181)
S7218

>  <Name> (181)
Alvelestat (AZD9668£©

>  <Synonyms> (181)
N/A

>  <Target> (181)
Serine Protease

>  <Form> (181)
Free Base

>  <CAS> (181)
848141-11-7

>  <URL> (181)
http://www.selleckchem.com/products/avelestat-azd9668.html

$$$$
PF-04620110.cdx
csChFnd80/10262014192D

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 11  5  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (182)
2836

>  <Formula> (182)
C21H24N4O4

>  <MolWeight> (182)
396.43966

>  <Cat> (182)
S7192

>  <Name> (182)
PF-04620110

>  <Synonyms> (182)
N/A

>  <Target> (182)
Transferase

>  <Form> (182)
Free Base

>  <CAS> (182)
1109276-89-2

>  <URL> (182)
http://www.selleckchem.com/products/pf-04620110.html

$$$$
PI-1840.cdx
csChFnd80/10262014192D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   13.4831    4.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4220    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1685    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 12 16  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (183)
2840

>  <Formula> (183)
C22H26N4O3

>  <MolWeight> (183)
394.46684

>  <Cat> (183)
S7462

>  <Name> (183)
PI-1840

>  <Synonyms> (183)
N/A

>  <Target> (183)
Proteasome

>  <Form> (183)
Free Base

>  <CAS> (183)
1401223-22-0

>  <URL> (183)
http://www.selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/10262014192D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (184)
2842

>  <Formula> (184)
C8H11ClFNO2S

>  <MolWeight> (184)
239.6948432

>  <Cat> (184)
S7378

>  <Name> (184)
AEBSF HCl

>  <Synonyms> (184)
N/A

>  <Target> (184)
Serine Protease

>  <Form> (184)
Hydrochloride

>  <CAS> (184)
30827-99-7

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

$$$$
TAPI-1.cdx
csChFnd80/10262014192D

 36 37  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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  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
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  6  0  0  0
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 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> (185)
2844

>  <Formula> (185)
C26H37N5O5

>  <MolWeight> (185)
499.60248

>  <Cat> (185)
S7434

>  <Name> (185)
TAPI-1

>  <Synonyms> (185)
N/A

>  <Target> (185)
Others

>  <Form> (185)
Free Base

>  <CAS> (185)
171235-71-5

>  <URL> (185)
http://www.selleckchem.com/products/tapi-1.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/10262014192D

 32 30  0  0  0  0  0  0  0  0999 V2000
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A   32
1/2H2SO4
M  END
>  <Mol_ID> (186)
2848

>  <Formula> (186)
C20H38N6O4R

>  <MolWeight> (186)
426.55352

>  <Cat> (186)
S7380

>  <Name> (186)
Leupeptin Hemisulfate

>  <Synonyms> (186)
N/A

>  <Target> (186)
Serine Protease

>  <Form> (186)
Free Base

>  <CAS> (186)
103476-89-7

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

$$$$
TMP269.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (187)
2850

>  <Formula> (187)
C25H21F3N4O3S

>  <MolWeight> (187)
514.5194496

>  <Cat> (187)
S7324

>  <Name> (187)
TMP269

>  <Synonyms> (187)
N/A

>  <Target> (187)
HDAC

>  <Form> (187)
Free Base

>  <CAS> (187)
1314890-29-3

>  <URL> (187)
http://www.selleckchem.com/products/tmp269.html

$$$$
Pepstatin A.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (188)
2858

>  <Formula> (188)
C34H63N5O9

>  <MolWeight> (188)
685.89212

>  <Cat> (188)
S7381

>  <Name> (188)
Pepstatin A

>  <Synonyms> (188)
N/A

>  <Target> (188)
HIV Protease

>  <Form> (188)
Free Base

>  <CAS> (188)
26305-03-3

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

$$$$
SB-3CT.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (189)
2862

>  <Formula> (189)
C15H14O3S2

>  <MolWeight> (189)
306.39986

>  <Cat> (189)
S7430

>  <Name> (189)
SB-3CT

>  <Synonyms> (189)
N/A

>  <Target> (189)
MMP

>  <Form> (189)
Free Base

>  <CAS> (189)
292605-14-2

>  <URL> (189)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
PD 151746 .cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (190)
2867

>  <Formula> (190)
C11H8FNO2S

>  <MolWeight> (190)
237.2501232

>  <Cat> (190)
S7424

>  <Name> (190)
PD 151746

>  <Synonyms> (190)
N/A

>  <Target> (190)
Cysteine Protease

>  <Form> (190)
Free Base

>  <CAS> (190)
179461-52-0

>  <URL> (190)
http://www.selleckchem.com/products/pd-151746.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (191)
2882

>  <Formula> (191)
C15H22N2O3

>  <MolWeight> (191)
278.34678

>  <Cat> (191)
S7595

>  <Name> (191)
Santacruzamate A (CAY10683)

>  <Synonyms> (191)
N/A

>  <Target> (191)
HDAC

>  <Form> (191)
Free Base

>  <CAS> (191)
1477949-42-0

>  <URL> (191)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (192)
2892

>  <Formula> (192)
C31H42FN3O12

>  <MolWeight> (192)
667.6764832

>  <Cat> (192)
S7312

>  <Name> (192)
Z-DEVD-FMK

>  <Synonyms> (192)
Caspase-3 Inhibitor

>  <Target> (192)
Caspase

>  <Form> (192)
Free Base

>  <CAS> (192)
210344-95-9

>  <URL> (192)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
Tasquinimod .cdx
csChFnd80/10262014192D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (193)
2898

>  <Formula> (193)
C20H17F3N2O4

>  <MolWeight> (193)
406.3551896

>  <Cat> (193)
S7617

>  <Name> (193)
Tasquinimod

>  <Synonyms> (193)
ABR-215050

>  <Target> (193)
HDAC

>  <Form> (193)
Free Base

>  <CAS> (193)
254964-60-8

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

$$$$
Anacardic Acid.cdx
csChFnd80/10262014192D

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   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 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 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
M  END
>  <Mol_ID> (194)
2900

>  <Formula> (194)
C22H36O3

>  <MolWeight> (194)
348.51944

>  <Cat> (194)
S7582

>  <Name> (194)
Anacardic Acid

>  <Synonyms> (194)
6-pentadecylsalicylic Acid

>  <Target> (194)
Histone Acetyltransferase

>  <Form> (194)
Free Base

>  <CAS> (194)
16611-84-0

>  <URL> (194)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
MG 101.cdx
csChFnd80/10262014192D

 28 27  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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  1  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
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  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
    8.4870    5.6000    0.0000 O   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
   14.5492    3.5000    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
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 16 17  1  0  0  0  0
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 10 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (195)
2904

>  <Formula> (195)
C20H37N3O4

>  <MolWeight> (195)
383.52548

>  <Cat> (195)
S7386

>  <Name> (195)
MG-101 (ALLN)

>  <Synonyms> (195)
Calpain inhibitor-1

>  <Target> (195)
Cysteine Protease

>  <Form> (195)
Oxalate

>  <CAS> (195)
110044-82-1

>  <URL> (195)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/10262014192D

 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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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (196)
2905

>  <Formula> (196)
C13H10O2

>  <MolWeight> (196)
198.2173

>  <Cat> (196)
S7593

>  <Name> (196)
Splitomicin

>  <Synonyms> (196)
N/A

>  <Target> (196)
Sirtuin

>  <Form> (196)
Free Base

>  <CAS> (196)
1384339

>  <URL> (196)
http://www.selleckchem.com/products/splitomicin.html

$$$$
Heparin sodium.cdx
csChFnd80/10262014192D

 85 87  0  0  0  0  0  0  0  0999 V2000
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    3.3214    3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    3.8446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0218    3.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3219    4.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    4.3476    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2691    4.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   16
R
A   42
R
A   84
*
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*
M  END
>  <Mol_ID> (197)
2917

>  <Formula> (197)
C33H47N3O39R4S6-8

>  <MolWeight> (197)
1302.11298

>  <Cat> (197)
S1346

>  <Name> (197)
Heparin sodium

>  <Synonyms> (197)
N/A

>  <Target> (197)
Others

>  <Form> (197)
Sodium salt

>  <CAS> (197)
2608411

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

$$$$
PJ34.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (198)
2923

>  <Formula> (198)
C17H18ClN3O2

>  <MolWeight> (198)
331.79672

>  <Cat> (198)
S7300

>  <Name> (198)
PJ34 hcl

>  <Synonyms> (198)
N/A

>  <Target> (198)
PARP

>  <Form> (198)
Hydrochloride

>  <CAS> (198)
344458-15-7

>  <URL> (198)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (199)
2939

>  <Formula> (199)
C49H54F2N8O6

>  <MolWeight> (199)
888.9998664

>  <Cat> (199)
S7579

>  <Name> (199)
Ledipasvir (GS5885)

>  <Synonyms> (199)
N/A

>  <Target> (199)
HCV Protease

>  <Form> (199)
Free Base

>  <CAS> (199)
1256388-51-8

>  <URL> (199)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
CAY10603.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (200)
2953

>  <Formula> (200)
C22H30N4O6

>  <MolWeight> (200)
446.4968

>  <Cat> (200)
S7596

>  <Name> (200)
CAY10603

>  <Synonyms> (200)
N/A

>  <Target> (200)
HDAC

>  <Form> (200)
Free Base

>  <CAS> (200)
1045792-66-2

>  <URL> (200)
http://www.selleckchem.com/products/cay10603.html

$$$$
LMK-235.cdx
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1429651-50-2

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HDAC

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910462-43-0

>  <URL> (203)
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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
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1515856-92-4

>  <URL> (204)
http://www.selleckchem.com/products/xen445.html

$$$$
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Cysteine Protease

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Free Base

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117591-20-5

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

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HDAC

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1440209-96-0

>  <URL> (206)
http://www.selleckchem.com/products/brd73954.html

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Glutaminase

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Free Base

>  <CAS> (207)
1439399-58-2

>  <URL> (207)
http://www.selleckchem.com/products/cb-839.html

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314045-39-1

>  <URL> (211)
http://www.selleckchem.com/products/bptes.html

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N/A

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Gamma-secretase

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Free Base

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292632-98-5

>  <URL> (212)
http://www.selleckchem.com/products/l-685-458.html

$$$$
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>  <URL> (213)
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M  END
>  <Mol_ID> (214)
3118

>  <Formula> (214)
C21H28FN3O7

>  <MolWeight> (214)
453.4613232

>  <Cat> (214)
S8102

>  <Name> (214)
Z-VAD(OH)-FMK

>  <Synonyms> (214)
N/A

>  <Target> (214)
Caspase

>  <Form> (214)
Free Base

>  <CAS> (214)
161401-82-7

>  <URL> (214)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Q-VD-OPh.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (215)
3126

>  <Formula> (215)
C26H25F2N3O6

>  <MolWeight> (215)
513.4900064

>  <Cat> (215)
S7311

>  <Name> (215)
Q-VD-Oph

>  <Synonyms> (215)
N/A

>  <Target> (215)
Caspase

>  <Form> (215)
Free Base

>  <CAS> (215)
1135695-98-5

>  <URL> (215)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (216)
3190

>  <Formula> (216)
C20H22N2O7S

>  <MolWeight> (216)
434.46288

>  <Cat> (216)
S8136

>  <Name> (216)
Sivelestat (ONO-5046)

>  <Synonyms> (216)
ONO5046, LY544349, EI546

>  <Target> (216)
Serine Protease

>  <Form> (216)
Free Base

>  <CAS> (216)
127373-66-4

>  <URL> (216)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
FPS-ZM1.cdx
csChFnd80/10262014192D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 18 11  1  0  0  0  0
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M  END
>  <Mol_ID> (217)
3191

>  <Formula> (217)
C20H22ClNO

>  <MolWeight> (217)
327.84778

>  <Cat> (217)
S8185

>  <Name> (217)
FPS-ZM1

>  <Synonyms> (217)
N/A

>  <Target> (217)
Others

>  <Form> (217)
Free Base

>  <CAS> (217)
945714-67-0

>  <URL> (217)
http://www.selleckchem.com/products/fps-zm1.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/10262014192D

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   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
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 18 20  1  0  0  0  0
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 36 31  1  0  0  0  0
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 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (218)
3237

>  <Formula> (218)
C26H27F4N3O7

>  <MolWeight> (218)
569.5020928

>  <Cat> (218)
S7775

>  <Name> (218)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (218)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (218)
Caspase

>  <Form> (218)
Free Base

>  <CAS> (218)
254750-02-2

>  <URL> (218)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/10262014192D

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    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  5  2  0  0  0  0
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  8 13  1  0  0  0  0
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 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (219)
3240

>  <Formula> (219)
C26H28N4O4S

>  <MolWeight> (219)
492.58992

>  <Cat> (219)
S7625

>  <Name> (219)
MK-4827(Niraparib) tosylate

>  <Synonyms> (219)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (219)
PARP

>  <Form> (219)
4-?methylbenzen

>  <CAS> (219)
1038915-73-9

>  <URL> (219)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
Epoxomicin.cdx
csChFnd80/10262014192D

 39 39  0  0  0  0  0  0  0  0999 V2000
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   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9494    0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1471    1.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.5094    2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 13  1  0  0  0  0
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  9  2  1  1  0  0  0
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M  END
>  <Mol_ID> (220)
3251

>  <Formula> (220)
C28H50N4O7

>  <MolWeight> (220)
554.7192

>  <Cat> (220)
S7038

>  <Name> (220)
Epoxomicin (BU-4061T)

>  <Synonyms> (220)
N/A

>  <Target> (220)
Proteasome

>  <Form> (220)
Free Base

>  <CAS> (220)
134381-21-8

>  <URL> (220)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/10262014192D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (221)
3252

>  <Formula> (221)
R

>  <Cat> (221)
S7377

>  <Name> (221)
Aprotinin

>  <Synonyms> (221)
N/A

>  <Target> (221)
Serine Protease

>  <CAS> (221)
9087-70-1

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

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (222)
3253

>  <Formula> (222)
C19H18F5N5O5S

>  <MolWeight> (222)
523.433736

>  <Cat> (222)
S8173

>  <Name> (222)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (222)
MK-8931

>  <Target> (222)
BACE

>  <Form> (222)
Trifluoroacetat

>  <CAS> (222)
1286770-55-5(free base)

>  <URL> (222)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
Shikonin.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (223)
3270

>  <Formula> (223)
C16H16O5

>  <MolWeight> (223)
288.29524

>  <Cat> (223)
S8279

>  <Name> (223)
Shikonin

>  <Synonyms> (223)
N/A

>  <Target> (223)
Others

>  <Form> (223)
Free Base

>  <CAS> (223)
517-89-5

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

$$$$
BGP-15.cdx
csChFnd80/10262014192D

 22 21  0  0  0  0  0  0  0  0999 V2000
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 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (224)
3319

>  <Formula> (224)
C14H24Cl2N4O2

>  <MolWeight> (224)
351.27196

>  <Cat> (224)
S8370

>  <Name> (224)
BGP-15 2HCl

>  <Synonyms> (224)
N/A

>  <Target> (224)
PARP

>  <Form> (224)
dihydrochloride

>  <CAS> (224)
66611-37-8

>  <URL> (224)
http://www.selleckchem.com/products/bgp-15.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/10262014192D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (225)
3326

>  <Formula> (225)
C19H31N3O6

>  <MolWeight> (225)
397.46594

>  <Cat> (225)
S7420

>  <Name> (225)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (225)
Cathepsin B Inhibitor IV

>  <Target> (225)
Cysteine Protease

>  <Form> (225)
Free Base

>  <CAS> (225)
147859-80-1

>  <URL> (225)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (226)
3345

>  <Formula> (226)
C26H28N4O

>  <MolWeight> (226)
412.52672

>  <Cat> (226)
S8193

>  <Synonyms> (226)
N/A

>  <Target> (226)
BACE

>  <Form> (226)
Free Base

>  <CAS> (226)
1383982-64-6

>  <URL> (226)
http://www.selleckchem.com/products/azd3293-ly3314814.html

$$$$
LY3039478.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (227)
3353

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C22H23F3N4O4

>  <MolWeight> (227)
464.4376296

>  <Cat> (227)
S7169

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LY3039478

>  <Synonyms> (227)
N/A

>  <Target> (227)
Gamma-secretase

>  <Form> (227)
Free Base

>  <CAS> (227)
1421438-81-4

>  <URL> (227)
http://www.selleckchem.com/products/ly3039478.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (228)
3374

>  <Formula> (228)
C14H17Cl2N5O4S

>  <MolWeight> (228)
422.28688

>  <Cat> (228)
S8457

>  <Name> (228)
UK-371804 HCl

>  <Synonyms> (228)
UK-371804 HCl

>  <Target> (228)
Serine Protease

>  <Form> (228)
hydrochloride

>  <CAS> (228)
256476-36-5

>  <URL> (228)
http://www.selleckchem.com/products/uk-371804-hcl.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/10262014192D

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>  <Mol_ID> (229)
3394

>  <Formula> (229)
C24H26ClN5O3

>  <MolWeight> (229)
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>  <Cat> (229)
S8464

>  <Name> (229)
Citarinostat (ACY-241)

>  <Synonyms> (229)
HDAC-IN-2

>  <Target> (229)
HDAC

>  <Form> (229)
Free Base

>  <CAS> (229)
1316215-12-9

>  <URL> (229)
http://www.selleckchem.com/products/citarinostat-acy-241.html

$$$$
E7449.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (230)
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C18H15N5O

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E7449

>  <Synonyms> (230)
N/A

>  <Target> (230)
PARP

>  <Form> (230)
Free Base

>  <CAS> (230)
1140964-99-3

>  <URL> (230)
http://www.selleckchem.com/products/e7449.html

$$$$
NMS-P118.cdx
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>  <Mol_ID> (231)
3410

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>  <Synonyms> (231)
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PARP

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1262417-51-5

>  <URL> (231)
http://www.selleckchem.com/products/nms-p118.html

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1431280-51-1

>  <URL> (232)
http://www.selleckchem.com/products/vlx1570.html

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Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

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Caspase

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free base

>  <CAS> (233)
169332-60-9

>  <URL> (233)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
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BACE2 ,BACE1

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free base

>  <CAS> (234)
1286770-55-5

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

$$$$
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1226781-44-7

>  <URL> (235)
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free base

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1314891-22-9

>  <URL> (236)
http://www.selleckchem.com/products/tmp195.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/10262014192D

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C22H19FN4O2

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Tucidinostat (Chidamide)

>  <Synonyms> (237)
HBI-8000, CS-055

>  <Target> (237)
HDAC3,HDAC10,HDAC1,HDAC2 

>  <Form> (237)
free base

>  <CAS> (237)
743420-02-2

>  <URL> (237)
http://www.selleckchem.com/products/tucidinostat-chidamide.html

$$$$
R-IMPP.cdx
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>  <Mol_ID> (238)
3484

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C24H27N3O2

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S8420

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R-IMPP

>  <Synonyms> (238)
N/A

>  <Target> (238)
PCSK9 

>  <Form> (238)
free base

>  <CAS> (238)
no cas

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

$$$$
ACY-738.cdx
csChFnd80/10262014192D

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ACY-738

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N/A

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HDAC6

>  <Form> (239)
free base

>  <CAS> (239)
1375465-91-0

>  <URL> (239)
http://www.selleckchem.com/products/acy-738.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/10262014192D

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Kojic acid

>  <Synonyms> (240)
N/A

>  <Target> (240)
Tyrosinase

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free base

>  <CAS> (240)
501-30-4

>  <URL> (240)
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$$$$
S5159 Doxycycline.cdx
csChFnd80/10262014192D

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    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
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    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
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  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
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 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> (241)
3598

>  <Formula> (241)
C22H24N2O8

>  <MolWeight> (241)
444.43456

>  <Cat> (241)
S5159

>  <Name> (241)
Doxycycline

>  <Synonyms> (241)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (241)
Antifection

>  <Form> (241)
free base

>  <CAS> (241)
564-25-0

>  <URL> (241)
http://www.selleckchem.com/products/doxycycline.html

$$$$
NGP 555.cdx
csChFnd80/10262014192D

 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
    2.3291    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.9736    6.4746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    6.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0659    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6353    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5971    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0277    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8506    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5590    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  9  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (242)
3601

>  <Formula> (242)
C23H23FN4S

>  <MolWeight> (242)
406.5189232

>  <Cat> (242)
S8603

>  <Name> (242)
NGP 555

>  <Synonyms> (242)
N/A

>  <Target> (242)
¦Ã-secretase

>  <Form> (242)
free base

>  <CAS> (242)
1304630-27-0

>  <URL> (242)
http://www.selleckchem.com/products/npg-555.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/10262014192D

 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
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1199    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3324    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9075    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 26 15  1  0  0  0  0
 16 17  1  0  0  0  0
 29 16  1  0  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
 28 18  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 21  1  0  0  0  0
 22 23  1  0  0  0  0
 25 22  1  0  0  0  0
 24 25  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (243)
3603

>  <Formula> (243)
C25H39NO3

>  <MolWeight> (243)
401.58206

>  <Cat> (243)
S4930

>  <Name> (243)
Cetilistat

>  <Synonyms> (243)
ATL962

>  <Target> (243)
pancreatic lipase

>  <Form> (243)
free base

>  <CAS> (243)
282526-98-1

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

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/10262014192D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9147    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    5.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5393    4.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    2.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  1  0  0  0
  8  9  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (244)
3617

>  <Formula> (244)
C22H26FN5O6

>  <MolWeight> (244)
475.4701432

>  <Cat> (244)
S5063

>  <Name> (244)
Trelagliptin succinate

>  <Synonyms> (244)
N/A

>  <Target> (244)
DPP-4

>  <Form> (244)
succinate

>  <CAS> (244)
1029877-94-8

>  <URL> (244)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/10262014192D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (245)
3647

>  <Formula> (245)
C40H52Cl2N8O6

>  <MolWeight> (245)
811.79688

>  <Cat> (245)
S5062

>  <Name> (245)
Daclatasvir Digydrochloride

>  <Synonyms> (245)
N/A

>  <Target> (245)
HCV Protease

>  <Form> (245)
dihydrochloride 

>  <CAS> (245)
1009119-65-6

>  <URL> (245)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/10262014192D

 36 37  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (246)
3649

>  <Formula> (246)
C23H38N6O6S

>  <MolWeight> (246)
526.64942

>  <Cat> (246)
S5074

>  <Name> (246)
Argatroban Monohydrate

>  <Synonyms> (246)
Argatroban hydrate, Argipidine

>  <Target> (246)
Thrombin

>  <CAS> (246)
141396-28-3

>  <URL> (246)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/10262014192D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    9.7253    4.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  1  0  0  0  0
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 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
  7 18  1  0  0  0  0
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 10  8  1  0  0  0  0
 20  8  2  0  0  0  0
 21 10  1  0  0  0  0
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M  END
>  <Mol_ID> (247)
3652

>  <Formula> (247)
C16H15F6N5O

>  <MolWeight> (247)
407.3136192

>  <Cat> (247)
S5079

>  <Name> (247)
Sitagliptin

>  <Synonyms> (247)
MK-0431

>  <Target> (247)
DPP-4

>  <Form> (247)
free base

>  <CAS> (247)
486460-32-6

>  <URL> (247)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/10262014192D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5635    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    4.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6268    4.4833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (248)
3712

>  <Formula> (248)
C10H13FN2O5

>  <MolWeight> (248)
260.2190232

>  <Cat> (248)
S5307

>  <Name> (248)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (248)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (248)
HCV Protease

>  <Form> (248)
free base

>  <CAS> (248)
863329-66-2

>  <URL> (248)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (249)
3713

>  <Formula> (249)
C50H67N7O8

>  <MolWeight> (249)
894.10908

>  <Cat> (249)
S5403

>  <Name> (249)
Ombitasvir(ABT-267)

>  <Synonyms> (249)
N/A

>  <Target> (249)
HCV Protease

>  <Form> (249)
free base

>  <CAS> (249)
1258226-87-7

>  <URL> (249)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (250)
3714

>  <Formula> (250)
C40H43N7O7S

>  <MolWeight> (250)
765.87712

>  <Cat> (250)
S5404

>  <Name> (250)
Paritaprevir(ABT-450)

>  <Synonyms> (250)
N/A

>  <Target> (250)
HCV Protease

>  <Form> (250)
free base

>  <CAS> (250)
1216941-48-8

>  <URL> (250)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/10262014192D

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    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  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
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (251)
3749

>  <Formula> (251)
C26H27N3O5S

>  <MolWeight> (251)
493.57468

>  <Cat> (251)
S5402

>  <Synonyms> (251)
N/A

>  <Target> (251)
HCV Protease

>  <Form> (251)
free base

>  <CAS> (251)
1132935-63-7

>  <URL> (251)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5250 Darunavir.cdx
csChFnd80/10262014192D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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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
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   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
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   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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 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> (252)
3775

>  <Formula> (252)
C27H37N3O7S

>  <MolWeight> (252)
547.66358

>  <Cat> (252)
S5250

>  <Name> (252)
Darunavir

>  <Synonyms> (252)
TMC114

>  <Target> (252)
HIV Protease

>  <Form> (252)
free base

>  <CAS> (252)
206361-99-1

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

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/10262014192D

 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> (253)
3912

>  <Formula> (253)
C12H9ClO2S

>  <MolWeight> (253)
252.71666

>  <Cat> (253)
S5438

>  <Name> (253)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (253)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (253)
HDAC

>  <Form> (253)
free base

>  <CAS> (253)
1623-93-4

>  <URL> (253)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5465 Morroniside.cdx
csChFnd80/10262014192D

 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
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    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4000    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
  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> (254)
3932

>  <Formula> (254)
C17H26O11

>  <MolWeight> (254)
406.38174

>  <Cat> (254)
S5465

>  <Name> (254)
Morroniside

>  <Synonyms> (254)
N/A

>  <Target> (254)
Others

>  <Form> (254)
free base

>  <CAS> (254)
25406-64-8

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

$$$$
S5543 1, 10-Phenanthroline monohydrate.cdx
csChFnd80/10262014192D

 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> (255)
3963

>  <Formula> (255)
C12H10N2O

>  <MolWeight> (255)
198.2206

>  <Cat> (255)
S5543

>  <Name> (255)
1, 10-Phenanthroline monohydrate

>  <Synonyms> (255)
Phenanthroline monohydrate

>  <Target> (255)
Others

>  <Form> (255)
hydrate 

>  <CAS> (255)
5144-89-8

>  <URL> (255)
http://selleckchem.com/products/1-10-phenanthroline-monohydrate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/10262014192D

 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> (256)
3988

>  <Formula> (256)
C7H4O6

>  <MolWeight> (256)
184.10306

>  <Cat> (256)
S5579

>  <Name> (256)
Chelidonic acid

>  <Synonyms> (256)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (256)
Immunology & Inflammation related

>  <Form> (256)
free base

>  <CAS> (256)
99-32-1

>  <URL> (256)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5584 Citronellol.cdx
csChFnd80/10262014192D

 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> (257)
3992

>  <Formula> (257)
C10H20O

>  <MolWeight> (257)
156.2652

>  <Cat> (257)
S5584

>  <Name> (257)
Citronellol

>  <Synonyms> (257)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (257)
Others

>  <Form> (257)
free base

>  <CAS> (257)
106-22-9

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

$$$$
S5388 Betrixaban.cdx
csChFnd80/10262014192D

 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> (258)
4044

>  <Formula> (258)
C23H22ClN5O3

>  <MolWeight> (258)
451.90548

>  <Cat> (258)
S5388

>  <Name> (258)
Betrixaban

>  <Synonyms> (258)
PRT054021

>  <Target> (258)
factor Xa(fXa)

>  <Form> (258)
free base

>  <CAS> (258)
330942-05-7

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

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/10262014192D

 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
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  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> (259)
4045

>  <Formula> (259)
C27H26ClN5O7

>  <MolWeight> (259)
567.97764

>  <Cat> (259)
S5389

>  <Name> (259)
Betrixaban maleate

>  <Synonyms> (259)
N/A

>  <Target> (259)
factor Xa?(fXa)

>  <Form> (259)
maleate

>  <CAS> (259)
936539-80-9

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

$$$$
S5394 Tizoxanide.cdx
csChFnd80/10262014192D

 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
  1  2  1  0  0  0  0
  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> (260)
4058

>  <Formula> (260)
C10H7N3O4S

>  <MolWeight> (260)
265.24528

>  <Cat> (260)
S5394

>  <Name> (260)
 Tizoxanide

>  <Target> (260)
HCV Protease

>  <Form> (260)
free base

>  <CAS> (260)
173903-47-4

>  <URL> (260)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (261)
4086

>  <Formula> (261)
C9H10O5

>  <MolWeight> (261)
198.1727

>  <Cat> (261)
S5550

>  <Name> (261)
Ethyl gallate

>  <Synonyms> (261)
N/A

>  <Target> (261)
NF-¦ÊB

>  <CAS> (261)
831-61-8

>  <URL> (261)
http://selleckchem.com/products/.html

$$$$
Edoxaban.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (262)
4106

>  <Formula> (262)
C31H40ClN7O8S2

>  <MolWeight> (262)
738.2744

>  <Cat> (262)
S7280

>  <Name> (262)
Edoxaban

>  <Synonyms> (262)
DU-176b

>  <Target> (262)
Factor Xa

>  <Form> (262)
Tosylate hydrate

>  <CAS> (262)
1229194-11-9

>  <URL> (262)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/10262014192D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (263)
4118

>  <Formula> (263)
C8H6N2O

>  <MolWeight> (263)
146.14604

>  <Cat> (263)
S9360

>  <Name> (263)
4-Hydroxyquinazoline

>  <Form> (263)
free base

>  <CAS> (263)
491-36-1

$$$$

csChFnd80/10262014192D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (264)
4220

>  <Formula> (264)
C19H25N7O2

>  <MolWeight> (264)
383.4475

>  <Cat> (264)
S5909

>  <Name> (264)
Anagliptin

>  <Synonyms> (264)
N/A

>  <Target> (264)
DPP-4

>  <Form> (264)
Free Base

>  <CAS> (264)
739366-20-2

>  <URL> (264)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/10262014192D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (265)
4245

>  <Formula> (265)
C16H11Cl2FO2

>  <MolWeight> (265)
325.1617432

>  <Cat> (265)
S7323

>  <Name> (265)
CHF 5074

>  <Synonyms> (265)
N/A

>  <Target> (265)
Gamma-secretase

>  <Form> (265)
Free Base

>  <CAS> (265)
749269-83-8

>  <URL> (265)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/10262014192D

 22 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (266)
4252

>  <Formula> (266)
C16H15FN4O

>  <MolWeight> (266)
298.3149032

>  <Cat> (266)
S8592

>  <Name> (266)
Pamiparib (BGB-290)

>  <Synonyms> (266)
N/A

>  <Target> (266)
PARP

>  <Form> (266)
Free Base

>  <CAS> (266)
1446261-44-4

>  <URL> (266)
http://www.selleckchem.com/products/bgb-290.html

$$$$
S9052 Auraptene.cdx
csChFnd80/10262014192D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (267)
4302

>  <Formula> (267)
C19H22O3

>  <MolWeight> (267)
298.37618

>  <Cat> (267)
S9052

>  <Name> (267)
Auraptene

>  <Form> (267)
free base

>  <CAS> (267)
495-02-3

$$$$
S9075 Mulberroside A.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (268)
4324

>  <Formula> (268)
C26H32O14

>  <MolWeight> (268)
568.52388

>  <Cat> (268)
S9075

>  <Name> (268)
Mulberroside A

>  <Form> (268)
free base

>  <CAS> (268)
102841-42-9

$$$$
S9089 Magnoflorine.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (269)
4338

>  <Formula> (269)
C20H24NO4+

>  <MolWeight> (269)
342.40886

>  <Cat> (269)
S9089

>  <Name> (269)
Magnoflorine

>  <Form> (269)
free base

>  <CAS> (269)
88273

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/10262014192D

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Alisol B Acetate

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26575-95-1

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/10262014192D

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4357

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C16H12O7

>  <MolWeight> (271)
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S9111

>  <Name> (271)
Isorhamnetin

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free base

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480-19-3

$$$$
S9162 Rubimaillin.cdx
csChFnd80/10262014192D

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4397

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C17H16O4

>  <MolWeight> (272)
284.30654

>  <Cat> (272)
S9162

>  <Name> (272)
Rubimaillin

>  <CAS> (272)
55481-88-4

$$$$
S9276 Alisol B.cdx
csChFnd80/10262014192D

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>  <Mol_ID> (273)
4481

>  <Formula> (273)
C30H48O4

>  <MolWeight> (273)
472.69972

>  <Cat> (273)
S9276

>  <Name> (273)
Alisol B

>  <Form> (273)
free base

>  <CAS> (273)
18649-93-9

$$$$
S9284 Aloesin.cdx
csChFnd80/10262014192D

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>  <MolWeight> (274)
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>  <Cat> (274)
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>  <Name> (274)
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>  <CAS> (274)
30861-27-9

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/10262014192D

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>  <Name> (275)
4-Butylresorcinol

>  <Target> (275)
Tyrosinase

>  <CAS> (275)
18979-61-8

>  <URL> (275)
http://selleckchem.com/products/.html

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/10262014192D

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C36H62O8

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>  <Cat> (276)
S9036

>  <Name> (276)
(20R)Ginsenoside Rh2

>  <Form> (276)
free base

>  <CAS> (276)
112246-15-8

$$$$
S9010 Bevirimat.cdx
csChFnd80/10262014192D

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>  <Formula> (277)
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>  <MolWeight> (277)
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>  <Cat> (277)
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>  <Name> (277)
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>  <Form> (277)
free base

>  <CAS> (277)
174022-42-5

$$$$
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csChFnd80/10262014192D

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M  END
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4618

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C21H20O11

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448.3769

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S9018

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Luteoloside

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free base

>  <CAS> (278)
1268798

$$$$
S9376 Benzylacetone.cdx
csChFnd80/10262014192D

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4648

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C10H12O

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S9376

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Benzylacetone

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free base

>  <CAS> (279)
2550-26-7

$$$$
GI254023X.cdx
csChFnd80/10262014192D

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M  END
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4674

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C21H33N3O4

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391.50442

>  <Cat> (280)
S8660

>  <Name> (280)
GI254023X

>  <Synonyms> (280)
GI 4023

>  <Target> (280)
Immunology & Inflammation related

>  <Form> (280)
free base

>  <CAS> (280)
260264-93-5

>  <URL> (280)
http://selleckchem.com/products/gi254023x.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/10262014192D

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M  END
>  <Mol_ID> (281)
4675

>  <Formula> (281)
C49H55N9O7

>  <MolWeight> (281)
882.0171

>  <Cat> (281)
S5652

>  <Name> (281)
Elbasvir

>  <Synonyms> (281)
MK8742

>  <Target> (281)
HCV Protease

>  <Form> (281)
free base

>  <CAS> (281)
1370468-36-2

>  <URL> (281)
http://selleckchem.com/products/elbasvir.html

$$$$

csChFnd80/10262014192D

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>  <Mol_ID> (282)
4743

>  <Formula> (282)
C5H3N3

>  <MolWeight> (282)
105.09742

>  <Cat> (282)
S5611

>  <Name> (282)
2-cyano-Pyrimidine

>  <Synonyms> (282)
N/A

>  <Target> (282)
Cysteine Protease

>  <Form> (282)
Free Base

>  <CAS> (282)
14080-23-0

>  <URL> (282)
http://www.selleckchem.com/products/2-cyano-pyrimidine.html

$$$$

csChFnd80/10262014192D

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315705-75-0

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Glecaprevir

>  <Synonyms> (284)
N/A

>  <Target> (284)
HCV Protease

>  <Form> (284)
Free Base

>  <CAS> (284)
1365970-03-1

>  <URL> (284)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/10262014192D

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4796

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184.23708

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>  <Target> (285)
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Free Base

>  <CAS> (285)
1762-34-1

>  <URL> (285)
http://www.selleckchem.com/products/abametapir.html

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>  <Formula> (286)
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N/A

>  <Target> (286)
HDAC

>  <Form> (286)
Free Base

>  <CAS> (286)
2196203-96-8

>  <URL> (286)
http://www.selleckchem.com/products/th34.html

$$$$

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   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    9.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    5.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    5.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    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  1  0  0  0  0
  2  6  1  6  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  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  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
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (287)
4931

>  <Formula> (287)
C36H49N5O8S

>  <MolWeight> (287)
711.86796

>  <Cat> (287)
S9567

>  <Name> (287)
Indinavir Sulfate

>  <Synonyms> (287)
Crixivan, L-735524, MK-639

>  <Target> (287)
HIV Protease

>  <Form> (287)
Sulfate

>  <CAS> (287)
157810-81-6

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

$$$$

csChFnd80/10262014192D

 12 12  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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    2.8000    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
    7.2746    2.1000    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
    8.4870    2.8000    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  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (288)
4985

>  <Formula> (288)
C10H10O2

>  <MolWeight> (288)
162.1852

>  <Cat> (288)
S6221

>  <Name> (288)
Methyl cinnamate

>  <Synonyms> (288)
N/A

>  <Target> (288)
Others

>  <Form> (288)
free base

>  <CAS> (288)
103-26-4

>  <URL> (288)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/10262014192D

 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> (289)
5104

>  <Formula> (289)
C5H6O5

>  <MolWeight> (289)
146.09814

>  <Cat> (289)
S6237

>  <Name> (289)
2-Ketoglutaric acid

>  <Synonyms> (289)
alpha-ketoglutarate, alpha-ketoglutaric acid, 2-oxoglutaric acid

>  <Target> (289)
Others

>  <Form> (289)
free base

>  <CAS> (289)
328-50-7

>  <URL> (289)
http://www.selleck.cn/products/2-ketoglutaric-acid.html

$$$$

csChFnd80/10262014192D

  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> (290)
5134

>  <Formula> (290)
C2H4O3

>  <MolWeight> (290)
76.05136

>  <Cat> (290)
S6272

>  <Name> (290)
Glycolic acid

>  <Synonyms> (290)
dicarbonous acid, hydroxyacetic acid, hydroacetic acid 

>  <Target> (290)
Others

>  <Form> (290)
free base

>  <CAS> (290)
79-14-1

>  <URL> (290)
http://www.selleck.cn/products/glycolic-acid.html

$$$$

csChFnd80/10262014192D

 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> (291)
5202

>  <Formula> (291)
C25H26N8O2S2

>  <MolWeight> (291)
534.65634

>  <Cat> (291)
S8778

>  <Name> (291)
UPGL00004

>  <Synonyms> (291)
N/A

>  <Target> (291)
Glutaminase

>  <Form> (291)
free base

>  <CAS> (291)
1890169-95-5

>  <URL> (291)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/10262014192D

 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
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   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
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M  END
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C21H20N4O

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N/A

>  <Target> (292)
Glutaminase

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Free Base

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1025015-40-0

>  <URL> (292)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/10262014192D

 31 36  0  0  0  0  0  0  0  0999 V2000
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6668

>  <Formula> (293)
C25H25N3O2S

>  <MolWeight> (293)
431.5499

>  <Cat> (293)
S6501

>  <Name> (293)
NVP 231

>  <Synonyms> (293)
N/A

>  <Target> (293)
Others

>  <Form> (293)
free base

>  <CAS> (293)
362003-83-6

>  <URL> (293)
http://www.selleck.cn/products/nvp-231.html

$$$$

csChFnd80/10262014192D

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6773

>  <Formula> (294)
C25H34CaN3O9PS

>  <MolWeight> (294)
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>  <Cat> (294)
S6581

>  <Name> (294)
Fosamprenavir calcium salt

>  <Synonyms> (294)
N/A

>  <Target> (294)
HIV Protease

>  <Form> (294)
Calcium salt

>  <CAS> (294)
226700-81-8

>  <URL> (294)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/10262014192D

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>  <Mol_ID> (295)
6791

>  <Formula> (295)
C24H23N7O4

>  <MolWeight> (295)
473.48392

>  <Cat> (295)
S6625

>  <Name> (295)
Temsavir (BMS-626529)

>  <Synonyms> (295)
N/A

>  <Target> (295)
HIV Protease

>  <Form> (295)
Free Base

>  <CAS> (295)
701213-36-7

>  <URL> (295)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

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6848

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S8455

>  <Name> (296)
Talabostat (Val-boroPro, PT-100)

>  <Synonyms> (296)
BXCL701, L-valinyl-L-boroproline

>  <Target> (296)
DPP-4

>  <Form> (296)
Free Base

>  <CAS> (296)
150080-09-4

>  <URL> (296)
http://www.selleck.cn/products/talabostat.html

$$$$

csChFnd80/10262014192D

 14 16  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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  1 10  1  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
  1 14  2  0  0  0  0
  2 11  2  0  0  0  0
M  END
>  <Mol_ID> (297)
7034

>  <Formula> (297)
C12H8N2

>  <MolWeight> (297)
180.20532

>  <Cat> (297)
S6830

>  <Name> (297)
o-Phenanthroline

>  <Synonyms> (297)
1,10-Phenanthroline, phen

>  <Target> (297)
MMP

>  <Form> (297)
Free Base

>  <CAS> (297)
66-71-7

>  <URL> (297)
http://www.selleckchem.com/products/o-phenanthroline.html

$$$$

csChFnd80/10262014192D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  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
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 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 24  2  0  0  0  0
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 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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 22 28  1  0  0  0  0
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 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> (298)
7048

>  <Formula> (298)
C26H27N3O2

>  <MolWeight> (298)
413.51148

>  <Cat> (298)
S0118

>  <Name> (298)
SBC-1107326

>  <Synonyms> (298)
N/A

>  <Target> (298)
PCSK9

>  <Form> (298)
Free Base

>  <CAS> (298)
1629166-02-4

>  <URL> (298)
http://www.selleckchem.com/products/sbc-1107326.html

$$$$

csChFnd80/10262014192D

 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
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  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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  5 16  2  0  0  0  0
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  7 15  2  0  0  0  0
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  8 16  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 16  1  0  0  0  0
 17 20  2  0  0  0  0
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M  END
>  <Mol_ID> (299)
7077

>  <Formula> (299)
C16H17F2N3O3S

>  <MolWeight> (299)
369.3862864

>  <Cat> (299)
S0769

>  <Name> (299)
MMP-9-IN-1

>  <Synonyms> (299)
OUN87710

>  <Target> (299)
MMP

>  <Form> (299)
Free Base

>  <CAS> (299)
502887-71-0

>  <URL> (299)
http://www.selleckchem.com/products/mmp-9-in-1.html

$$$$

csChFnd80/10262014192D

 32 32  0  0  0  0  0  0  0  0999 V2000
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 12  8  1  1  0  0  0
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M  END
>  <Mol_ID> (300)
7119

>  <Formula> (300)
C22H29N3O7

>  <MolWeight> (300)
447.48156

>  <Cat> (300)
S8892

>  <Name> (300)
JHU395

>  <Synonyms> (300)
N/A

>  <Target> (300)
Others

>  <Form> (300)
Free Base

>  <CAS> (300)
2079938-92-2

>  <URL> (300)
http://www.selleckchem.com/products/jhu395.html

$$$$

csChFnd80/10262014192D

 23 25  0  0  0  0  0  0  0  0999 V2000
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7128

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>  <Cat> (301)
S0076

>  <Name> (301)
ABX464

>  <Target> (301)
Anti-infection

>  <Form> (301)
free base

>  <CAS> (301)
1258453-75-6

>  <URL> (301)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/10262014192D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 22 27  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (302)
7146

>  <Formula> (302)
C23H33N5O2

>  <MolWeight> (302)
411.54042

>  <Cat> (302)
S0194

>  <Name> (302)
Balicatib

>  <Target> (302)
Cysteine Protease

>  <Form> (302)
free base

>  <CAS> (302)
354813-19-7

>  <URL> (302)
http://www.selleckchem.com/products/balicatib.html

$$$$

csChFnd80/10262014192D

 34 34  0  0  0  0  0  0  0  0999 V2000
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 10 27  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 16 12  1  1  0  0  0
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 21 13  1  1  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (303)
7174

>  <Formula> (303)
C21H30N3NaO8S

>  <MolWeight> (303)
507.53297

>  <Cat> (303)
S0475

>  <Name> (303)
GC376

>  <Target> (303)
3C-Like Protease

>  <Form> (303)
free base

>  <CAS> (303)
1416992-39-6

>  <URL> (303)
http://www.selleckchem.com/products/gc376-sodium.html

$$$$

csChFnd80/10262014192D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  7 12  1  0  0  0  0
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  8 22  3  0  0  0  0
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 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
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M  END
>  <Mol_ID> (304)
7183

>  <Formula> (304)
C14H10F2N6

>  <MolWeight> (304)
300.2662064

>  <Cat> (304)
S0722

>  <Name> (304)
Cruzain-IN-1

>  <Target> (304)
Cysteine Protease

>  <Form> (304)
free base

>  <CAS> (304)
1199523-24-4

>  <URL> (304)
http://www.selleckchem.com/products/cruzain-in-1.html

$$$$

csChFnd80/10262014192D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  0  0  0  0
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>  <Mol_ID> (305)
7185

>  <Formula> (305)
C23H40N2O3

>  <MolWeight> (305)
392.5753

>  <Cat> (305)
S0752

>  <Name> (305)
AUDA

>  <Target> (305)
Epoxide Hydrolase

>  <Form> (305)
free base

>  <CAS> (305)
479413-70-2

>  <URL> (305)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/10262014192D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 13  2  1  1  0  0  0
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 26  3  1  1  0  0  0
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 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> (306)
7218

>  <Formula> (306)
C26H34O6

>  <MolWeight> (306)
442.54456

>  <Cat> (306)
S3224

>  <Name> (306)
Cinobufagin

>  <Target> (306)
ATM/ATR

>  <Form> (306)
free base

>  <CAS> (306)
470-37-1

>  <URL> (306)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/10262014192D

 28 33  0  0  0  0  0  0  0  0999 V2000
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  5  1  1  1  0  0  0
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 24  2  1  1  0  0  0
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  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
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 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
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 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> (307)
7226

>  <Formula> (307)
C24H32O4

>  <MolWeight> (307)
384.50848

>  <Cat> (307)
S3238

>  <Name> (307)
Resibufogenin

>  <Target> (307)
RIP kinase

>  <Form> (307)
free base

>  <CAS> (307)
465-39-4

>  <URL> (307)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/10262014192D

 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
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  8  1  0  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
 18 22  1  0  0  0  0
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M  END
>  <Mol_ID> (308)
7235

>  <Formula> (308)
C20H23NO4

>  <MolWeight> (308)
341.40092

>  <Cat> (308)
S3249

>  <Name> (308)
Corypalmine

>  <Target> (308)
PREP

>  <Form> (308)
free base

>  <CAS> (308)
27313-86-6, 13063-54-2

>  <URL> (308)
http://www.selleckchem.com/products/corypalmine.html

$$$$

csChFnd80/10262014192D

 42 46  0  0  0  0  0  0  0  0999 V2000
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 20 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 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
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 33 34  1  0  0  0  0
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 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (309)
7251

>  <Formula> (309)
C27H30O15

>  <MolWeight> (309)
594.5181

>  <Cat> (309)
S3267

>  <Name> (309)
Kaempferol-3-O-rutinoside

>  <Target> (309)
Apoptosis related

>  <Form> (309)
free base

>  <CAS> (309)
17650-84-9

>  <URL> (309)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/10262014192D

 30 35  0  0  0  0  0  0  0  0999 V2000
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    8.1991    5.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  5 26  1  0  0  0  0
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  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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 16 21  1  0  0  0  0
 18 25  2  0  0  0  0
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 21 24  2  0  0  0  0
 22 26  1  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> (310)
7252

>  <Formula> (310)
C23H23NO6

>  <MolWeight> (310)
409.43182

>  <Cat> (310)
S3269

>  <Name> (310)
Acetylcorynoline

>  <Target> (310)
Anti-infection

>  <Form> (310)
free base

>  <CAS> (310)
18797-80-3

>  <URL> (310)
http://www.selleckchem.com/products/acetylcorynoline.html

$$$$

csChFnd80/10262014192D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7791    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3971    6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  5  2  1  6  0  0  0
  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
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (311)
7258

>  <Formula> (311)
C12H16O4

>  <MolWeight> (311)
224.25304

>  <Cat> (311)
S3275

>  <Name> (311)
Senkyunolide I

>  <Target> (311)
ERK

>  <Form> (311)
free base

>  <CAS> (311)
94596-28-8

>  <URL> (311)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/10262014192D

 49 54  0  0  0  0  0  0  0  0999 V2000
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 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
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 15 44  1  6  0  0  0
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 31 48  1  6  0  0  0
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M  END
>  <Mol_ID> (312)
7268

>  <Formula> (312)
C36H58O10

>  <MolWeight> (312)
650.83972

>  <Cat> (312)
S3287

>  <Name> (312)
Rosamultin

>  <Target> (312)
HIV Protease

>  <Form> (312)
free base

>  <CAS> (312)
88515-58-6

>  <URL> (312)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/10262014192D

 45 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (313)
7269

>  <Formula> (313)
C30H40O6

>  <MolWeight> (313)
496.635

>  <Cat> (313)
S3288

>  <Name> (313)
Absinthin

>  <Target> (313)
MMP

>  <Form> (313)
free base

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1362-42-1

>  <URL> (313)
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free base

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1617495-03-0

>  <URL> (314)
http://www.selleckchem.com/products/ra-190.html

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7318

>  <Formula> (315)
C20H11N5OS

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HI-TOPK-032

>  <Target> (315)
TOPK

>  <Form> (315)
free base

>  <CAS> (315)
487020-03-1

>  <URL> (315)
http://www.selleckchem.com/products/hi-topk-032.html

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7332

>  <Formula> (316)
C22H26N2O4

>  <MolWeight> (316)
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S7394

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MDL-28170

>  <Target> (316)
Cysteine Protease

>  <Form> (316)
free base

>  <CAS> (316)
88191-84-8

>  <URL> (316)
http://www.selleckchem.com/products/mdl-28170.html

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7340

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157-03-9

>  <URL> (317)
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81267-65-4

>  <URL> (318)
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M  END
>  <Mol_ID> (319)
7372

>  <Formula> (319)
C57H65F5N10O8

>  <MolWeight> (319)
1113.180216

>  <Cat> (319)
S9641

>  <Name> (319)
Pibrentasvir (ABT-530)

>  <Target> (319)
HCV Protease

>  <Form> (319)
free base

>  <CAS> (319)
1353900-92-1

>  <URL> (319)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$
