ABT-888(Veliparib).cdx
csChFnd80/10151915382D

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>  <Mol_ID> (1)
3

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C13H16N4O

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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
csChFnd80/10151915382D

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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
csChFnd80/10151915382D

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>  <Mol_ID> (3)
19

>  <Formula> (3)
C21H23N3O2

>  <MolWeight> (3)
349.42622

>  <Cat> (3)
S1030

>  <Name> (3)
Panobinostat (LBH589)

>  <Synonyms> (3)
N/A 

>  <Target> (3)
HDAC 

>  <Form> (3)
Free Base

>  <CAS> (3)
404950-80-7

>  <URL> (3)
http://www.selleckchem.com/products/LBH-589.html

$$$$
AR-42.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (4)
25

>  <Formula> (4)
C18H20N2O3

>  <MolWeight> (4)
312.363

>  <Cat> (4)
S2244

>  <Name> (4)
AR-42 (HDAC-42)

>  <Synonyms> (4)
OSU-HDAC42

>  <Target> (4)
HDAC 

>  <Form> (4)
Free Base

>  <CAS> (4)
935881-37-1

>  <URL> (4)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
vorinostat.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (5)
31

>  <Formula> (5)
C14H20N2O3

>  <MolWeight> (5)
264.3202

>  <Cat> (5)
S1047

>  <Name> (5)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (5)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (5)
HDAC

>  <Form> (5)
Free Base

>  <CAS> (5)
149647-78-9

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

$$$$
untitled.cdx
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HDAC 

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>  <Target> (7)
PARP 

>  <Form> (7)
Free Base

>  <CAS> (7)
763113-22-0

>  <URL> (7)
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>  <Formula> (8)
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>  <Target> (8)
HDAC 

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PARP 

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>  <CAS> (9)
160003-66-7

>  <URL> (9)
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HDAC 

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>  <CAS> (10)
783355-60-2

>  <URL> (10)
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59

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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> (11)
404951-53-7

>  <URL> (11)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

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>  <Mol_ID> (12)
60

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C19H21FN3O5P

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Rucaparib (AG-014699,PF-01367338) phosphate

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AG-014447 

>  <Target> (12)
PARP 

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Phosphate

>  <CAS> (12)
459868-92-9

>  <URL> (12)
http://www.selleckchem.com/products/AG-014699.html

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76

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C23H20N6O

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Mocetinostat (MGCD0103)

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>  <Target> (13)
HDAC 

>  <Form> (13)
Free Base

>  <CAS> (13)
726169-73-9

>  <URL> (13)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
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3544-24-9

>  <URL> (14)
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$$$$
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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
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 35 46  2  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> (15)
111

>  <Formula> (15)
C35H46FN5O9S

>  <MolWeight> (15)
731.8312432

>  <Cat> (15)
S1183

>  <Name> (15)
Danoprevir (ITMN-191)

>  <Synonyms> (15)
RG7227, ITMN-191, RO5190591

>  <Target> (15)
Proteasome, HCV Protease

>  <Form> (15)
Free Base

>  <CAS> (15)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <URL> (15)
http://www.selleckchem.com/products/Danoprevir.html

$$$$
Ritonavir.cdx
csChFnd80/10151915382D

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    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
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    1.4265   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1052    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6341    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    7.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4704    5.2451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3372    6.3445    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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 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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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
 22 34  2  0  0  0  0
 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
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 43  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (16)
112

>  <Formula> (16)
C37H48N6O5S2

>  <MolWeight> (16)
720.94422

>  <Cat> (16)
S1185

>  <Name> (16)
Ritonavir

>  <Synonyms> (16)
Norvir, Norvir Softgel

>  <Target> (16)
HIV Protease

>  <Form> (16)
Free Base

>  <CAS> (16)
155213-67-5

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

$$$$
Dutasteride.cdx
csChFnd80/10151915382D

 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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    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (17)
124

>  <Formula> (17)
C27H30F6N2O2

>  <MolWeight> (17)
528.5297192

>  <Cat> (17)
S1202

>  <Name> (17)
Dutasteride

>  <Synonyms> (17)
Avodart

>  <Target> (17)
5-alpha Reductase

>  <Form> (17)
Free Base

>  <CAS> (17)
164656-23-9

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

$$$$
BMS-708163.cdx
csChFnd80/10151915382D

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N/A 

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Gamma-secretase

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Free Base

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1146699-66-2

>  <URL> (18)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
Celastrol.cdx
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Celastrol

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N/A

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Proteasome

>  <Form> (19)
Free Base

>  <CAS> (19)
34157-83-0

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

$$$$
1.cdx
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207

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S2156

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LY2886721

>  <Synonyms> (20)
N/A 

>  <Target> (20)
BACE

>  <Form> (20)
Free Base

>  <CAS> (20)
1262036-50-9

>  <URL> (20)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/10151915382D

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>  <Mol_ID> (21)
241

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>  <Name> (21)
Lopinavir (ABT-378)

>  <Synonyms> (21)
ABT-378

>  <Target> (21)
HIV Protease

>  <Form> (21)
Free Base

>  <CAS> (21)
192725-17-0

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

$$$$
Nafamostat mesylate.cdx
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>  <Mol_ID> (22)
245

>  <Formula> (22)
C21H25N5O8S2

>  <MolWeight> (22)
539.5819

>  <Cat> (22)
S1386

>  <Name> (22)
Nafamostat mesylate

>  <Synonyms> (22)
Futhan, FUT-175

>  <Target> (22)
Proteasome

>  <Form> (22)
Dimesylate

>  <CAS> (22)
82956-11-4

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

$$$$
Droxinostat.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (23)
264

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C11H14ClNO3

>  <MolWeight> (23)
243.68676

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S1422

>  <Name> (23)
Droxinostat

>  <Synonyms> (23)
N/A

>  <Target> (23)
HDAC 

>  <Form> (23)
Free Base

>  <CAS> (23)
99873-43-5

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

$$$$
Topiramate.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (24)
272

>  <Formula> (24)
C12H21NO8S

>  <MolWeight> (24)
339.36204

>  <Cat> (24)
S1438

>  <Name> (24)
Topiramate

>  <Synonyms> (24)
Topamax

>  <Target> (24)
Carbonic Anhydrase

>  <Form> (24)
Free Base

>  <CAS> (24)
97240-79-4

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

$$$$
VX-222.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (25)
298

>  <Formula> (25)
C25H35NO4S

>  <MolWeight> (25)
445.6147

>  <Cat> (25)
S1480

>  <Name> (25)
Lomibuvir (VX-222, VCH-222)

>  <Synonyms> (25)
N/A

>  <Target> (25)
HCV Protease

>  <Form> (25)
Free Base

>  <CAS> (25)
1026785-55-6

>  <URL> (25)
http://www.selleckchem.com/products/VX-222.html

$$$$
BMS-790052.cdx
csChFnd80/10151915382D

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1009119-64-5

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HDAC 

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852475-26-4

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HDAC

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929016-96-6

>  <URL> (28)
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>  <URL> (29)
http://www.selleckchem.com/products/A-966492.html

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  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  2  0  0  0  0
 18 34  2  0  0  0  0
M  END
>  <Mol_ID> (30)
357

>  <Formula> (30)
C25H25N5O4

>  <MolWeight> (30)
459.4971

>  <Cat> (30)
S1593

>  <Name> (30)
Apixaban

>  <Synonyms> (30)
N/A

>  <Target> (30)
Factor Xa 

>  <Form> (30)
Free Base

>  <CAS> (30)
503612-47-3

>  <URL> (30)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/10151915382D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2404    2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7177    2.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3312    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 19 10  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
  2 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (31)
358

>  <Formula> (31)
C19H27N3O4

>  <MolWeight> (31)
361.43538

>  <Cat> (31)
S1594

>  <Name> (31)
Semagacestat (LY450139)

>  <Synonyms> (31)
LY-450139, LY450139

>  <Target> (31)
Gamma-secretase

>  <Form> (31)
Free Base

>  <CAS> (31)
425386-60-3

>  <URL> (31)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$
ALLI (orlistat).cdx
csChFnd80/10151915382D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (32)
379

>  <Formula> (32)
C29H53NO5

>  <MolWeight> (32)
495.73482

>  <Cat> (32)
S1629

>  <Name> (32)
Orlistat (Alli, Xenical)

>  <Synonyms> (32)
Tetrahydrolipstatin

>  <Target> (32)
Lipase

>  <Form> (32)
Free Base

>  <CAS> (32)
96829-58-2

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

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/10151915382D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (33)
395

>  <Formula> (33)
C13H12O2

>  <MolWeight> (33)
200.23318

>  <Cat> (33)
S1652

>  <Name> (33)
Monobenzone (Benoquin)

>  <Synonyms> (33)
Benoquin

>  <Target> (33)
Tyrosinase

>  <Form> (33)
Free Base

>  <CAS> (33)
103-16-2

>  <URL> (33)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/10151915382D

 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> (34)
422

>  <Formula> (34)
C16H31NaO4

>  <MolWeight> (34)
310.40471

>  <Cat> (34)
S1703

>  <Name> (34)
Divalproex sodium

>  <Synonyms> (34)
Depakote, Epival

>  <Target> (34)
HDAC

>  <Form> (34)
Sodium Salt

>  <CAS> (34)
76584-70-8

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

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/10151915382D

 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> (35)
441

>  <Formula> (35)
C11H15NO5

>  <MolWeight> (35)
241.2405

>  <Cat> (35)
S1736

>  <Name> (35)
Methocarbamol (Robaxin)

>  <Synonyms> (35)
Robaxin

>  <Target> (35)
Carbonic Anhydrase

>  <Form> (35)
Free Base

>  <CAS> (35)
532-03-6

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

$$$$
Tanshinone IIA.cdx
csChFnd80/10151915382D

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509

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C19H18O3

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294.34442

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S2365

>  <Name> (36)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (36)
Tanshinone B, Tanshinone II

>  <Target> (36)
Lipase

>  <Form> (36)
Free Base

>  <CAS> (36)
568-72-9

>  <URL> (36)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Aloin.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (37)
517

>  <Formula> (37)
C21H22O9

>  <MolWeight> (37)
418.39398

>  <Cat> (37)
S2375

>  <Name> (37)
Aloin (Barbaloin)

>  <Synonyms> (37)
Barbaloin

>  <Target> (37)
Tyrosinase

>  <Form> (37)
Free Base

>  <CAS> (37)
1415-73-2 

>  <URL> (37)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$

csChFnd80/10151915382D

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>  <Mol_ID> (38)
565

>  <Formula> (38)
C24H30ClN3O5

>  <MolWeight> (38)
475.9651

>  <Cat> (38)
S2170

>  <Name> (38)
ITF2357 (Givinostat)

>  <Synonyms> (38)
N/A 

>  <Target> (38)
HDAC 

>  <Form> (38)
Chloride

>  <CAS> (38)
732302-99-7

>  <URL> (38)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
AG14361.cdx
csChFnd80/10151915382D

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AG14361

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N/A

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PARP

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Free Base

>  <CAS> (39)
328543-09-5

>  <URL> (39)
http://www.selleckchem.com/products/AG14361.html

$$$$
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M  END
>  <Mol_ID> (40)
570

>  <Formula> (40)
C14H19BCl2N2O4

>  <MolWeight> (40)
361.02866

>  <Cat> (40)
S2180

>  <Name> (40)
Ixazomib (MLN2238)

>  <Synonyms> (40)
N/A

>  <Target> (40)
Proteasome 

>  <Form> (40)
Free Base

>  <CAS> (40)
1072833-77-2

>  <URL> (40)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
MLN9708.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (41)
574

>  <Formula> (41)
C20H23BCl2N2O9

>  <MolWeight> (41)
517.12162

>  <Cat> (41)
S2181

>  <Name> (41)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (41)
N/A

>  <Target> (41)
Proteasome

>  <Form> (41)
Free Base

>  <CAS> (41)
1201902-80-8

>  <URL> (41)
http://www.selleckchem.com/products/MLN9708.html

$$$$
DAPT.cdx
csChFnd80/10151915382D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (42)
591

>  <Formula> (42)
C23H26F2N2O4

>  <MolWeight> (42)
432.4603464

>  <Cat> (42)
S2215

>  <Name> (42)
DAPT (GSI-IX)

>  <Synonyms> (42)
GSI-IX

>  <Target> (42)
Gamma-secretase, Beta Amyloid

>  <Form> (42)
Free Base

>  <CAS> (42)
208255-80-5

>  <URL> (42)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Arbutin.cdx
csChFnd80/10151915382D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (43)
605

>  <Formula> (43)
C12H16O7

>  <MolWeight> (43)
272.25124

>  <Cat> (43)
S2263

>  <Name> (43)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (43)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (43)
Estrogen/progestogen Receptor

>  <Form> (43)
Free Base

>  <CAS> (43)
497-76-7

>  <URL> (43)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
VX 765.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (44)
613

>  <Formula> (44)
C24H33ClN4O6

>  <MolWeight> (44)
508.99502

>  <Cat> (44)
S2228

>  <Name> (44)
Belnacasan (VX-765)

>  <Synonyms> (44)
N/A

>  <Target> (44)
Caspase

>  <Form> (44)
Free Base

>  <CAS> (44)
273404-37-8

>  <URL> (44)
http://www.selleckchem.com/products/VX-765.html

$$$$
Nobiletin.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (45)
657

>  <Formula> (45)
C21H22O8

>  <MolWeight> (45)
402.39458

>  <Cat> (45)
S2333

>  <Name> (45)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (45)
N/A 

>  <Target> (45)
MMP

>  <Form> (45)
Free Base

>  <CAS> (45)
478-01-3

>  <URL> (45)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Parthenolide.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (46)
664

>  <Formula> (46)
C15H20O3

>  <MolWeight> (46)
248.3175

>  <Cat> (46)
S2341

>  <Name> (46)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (46)
N/A 

>  <Target> (46)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (46)
Free Base

>  <CAS> (46)
20554-84-1

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

$$$$
LY 411575.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (47)
701

>  <Formula> (47)
C26H23F2N3O4

>  <MolWeight> (47)
479.4753264

>  <Cat> (47)
S2714

>  <Name> (47)
LY411575

>  <Synonyms> (47)
N/A 

>  <Target> (47)
Gamma-secretase

>  <Form> (47)
Free Base

>  <CAS> (47)
209984-57-6

>  <URL> (47)
http://www.selleckchem.com/products/ly-411575.html

$$$$
untitled.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (48)
745

>  <Formula> (48)
C19H18ClN3O5S

>  <MolWeight> (48)
435.88132

>  <Cat> (48)
S3002

>  <Name> (48)
Rivaroxaban (Xarelto)

>  <Synonyms> (48)
N/A 

>  <Target> (48)
Factor Xa

>  <Form> (48)
Free Base

>  <CAS> (48)
366789-02-8

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

$$$$
MG132.cdx
csChFnd80/10151915382D

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133407-82-6 

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856243-80-6

>  <URL> (50)
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Gamma-secretase

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Free Base

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471905-41-6 

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Cathepsin K

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603139-19-1

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>  <Mol_ID> (53)
836

>  <Formula> (53)
C26H23F2N3O3

>  <MolWeight> (53)
463.4759264

>  <Cat> (53)
S2711

>  <Name> (53)
YO-01027 (Dibenzazepine)

>  <Synonyms> (53)
N/A

>  <Target> (53)
Gamma-secretase

>  <Form> (53)
Free Base

>  <CAS> (53)
209984-56-5

>  <URL> (53)
http://www.selleckchem.com/products/yo-01027.html

$$$$
Linagliptin.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (54)
857

>  <Formula> (54)
C25H28N8O2

>  <MolWeight> (54)
472.54222

>  <Cat> (54)
S3031

>  <Name> (54)
Linagliptin (BI-1356)

>  <Synonyms> (54)
N/A 

>  <Target> (54)
DPP-4

>  <Form> (54)
Free Base

>  <CAS> (54)
668270-12-0

>  <URL> (54)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (55)
866

>  <Formula> (55)
C20H22ClN3O2

>  <MolWeight> (55)
371.86058

>  <Cat> (55)
S2627

>  <Name> (55)
Tubastatin A hydrochloride

>  <Synonyms> (55)
N/A

>  <Target> (55)
HDAC

>  <Form> (55)
Hydrochloride

>  <CAS> (55)
1310693-92-5

>  <URL> (55)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
CEP-18770.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (56)
961

>  <Formula> (56)
C21H28BN3O5

>  <MolWeight> (56)
413.27512

>  <Cat> (56)
S1157

>  <Name> (56)
Delanzomib (CEP-18770)

>  <Synonyms> (56)
N/A

>  <Target> (56)
Proteasome

>  <Form> (56)
Free Base

>  <CAS> (56)
847499-27-8

>  <URL> (56)
http://www.selleckchem.com/products/cep-18770.html

$$$$
PCI-34051.cdx
csChFnd80/10151915382D

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1339928-25-4

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http://www.selleckchem.com/products/cudc-907.html

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251456-60-7 

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1006

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C38H54N6O11S

>  <MolWeight> (61)
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S1457

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Atazanavir sulfate

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BMS-232632-05, Reyataz 

>  <Target> (61)
HIV Protease

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Sulfate

>  <CAS> (61)
229975-97-7

>  <URL> (61)
http://www.selleckchem.com/products/Atazanavir.html

$$$$
vildagliptin.cdx
csChFnd80/10151915382D

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1014

>  <Formula> (62)
C17H25N3O2

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Vildagliptin (LAF-237)

>  <Synonyms> (62)
Galvus 

>  <Target> (62)
DPP-4

>  <Form> (62)
Free Base

>  <CAS> (62)
274901-16-5

>  <URL> (62)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CI994.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (63)
1016

>  <Formula> (63)
C15H15N3O2

>  <MolWeight> (63)
269.2985

>  <Cat> (63)
S2818

>  <Name> (63)
CI994 (Tacedinaline)

>  <Synonyms> (63)
PD-123654 

>  <Target> (63)
HDAC

>  <Form> (63)
Free Base

>  <CAS> (63)
112522-64-2

>  <URL> (63)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
LY2811376.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (64)
1023

>  <Formula> (64)
C15H14F2N4S

>  <MolWeight> (64)
320.3602664

>  <Cat> (64)
S1528

>  <Name> (64)
LY2811376

>  <Synonyms> (64)
LY 2811376 

>  <Target> (64)
5-alpha Reductase

>  <Form> (64)
Free Base

>  <CAS> (64)
1194044-20-6

>  <URL> (64)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Finasteride.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (65)
1025

>  <Formula> (65)
C23H36N2O2

>  <MolWeight> (65)
372.54414

>  <Cat> (65)
S1197

>  <Name> (65)
Finasteride

>  <Synonyms> (65)
N/A 

>  <Target> (65)
5-alpha Reductase

>  <Form> (65)
Free Base

>  <CAS> (65)
98319-26-7

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

$$$$
Tioxolone.cdx
csChFnd80/10151915382D

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C7H4O3S

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Tioxolone

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N/A 

>  <Target> (66)
Carbonic Anhydrase

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Free Base

>  <CAS> (66)
4991-65-5

>  <URL> (66)
http://www.selleckchem.com/products/tioxolone.html

$$$$
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csChFnd80/10151915382D

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>  <Mol_ID> (67)
1051

>  <Formula> (67)
C12H21N3O5S3

>  <MolWeight> (67)
383.50724

>  <Cat> (67)
S3178

>  <Name> (67)
Brinzolamide

>  <Synonyms> (67)
Azopt 

>  <Target> (67)
Carbonic Anhydrase

>  <Form> (67)
Free Base

>  <CAS> (67)
138890-62-7

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

$$$$
carfilzomib(PR-171).cdx
csChFnd80/10151915382D

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>  <Mol_ID> (68)
1073

>  <Formula> (68)
C40H57N5O7

>  <MolWeight> (68)
719.90988

>  <Cat> (68)
S2853

>  <Name> (68)
Carfilzomib (PR-171)

>  <Synonyms> (68)
N/A 

>  <Target> (68)
Proteasome

>  <Form> (68)
Free Base

>  <CAS> (68)
868540-17-4

>  <URL> (68)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
U-104.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (69)
1113

>  <Formula> (69)
C13H12FN3O3S

>  <MolWeight> (69)
309.3160832

>  <Cat> (69)
S2866

>  <Name> (69)
U-104

>  <Synonyms> (69)
N/A

>  <Target> (69)
Carbonic Anhydrase

>  <Form> (69)
Free Base

>  <CAS> (69)
178606-66-1

>  <URL> (69)
http://www.selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (70)
1115

>  <Formula> (70)
C21H26N4O8S

>  <MolWeight> (70)
494.51814

>  <Cat> (70)
S2874

>  <Name> (70)
Camostat Mesilate (FOY-305)

>  <Synonyms> (70)
N/A

>  <Target> (70)
HCV Protease

>  <Form> (70)
Mesilate

>  <CAS> (70)
59721-29-8

>  <URL> (70)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$

csChFnd80/10151915382D

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    3.1249    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9695    2.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.4021    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    5.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.9207    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
  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> (71)
1182

>  <Formula> (71)
C18H25N3O2

>  <MolWeight> (71)
315.41

>  <Cat> (71)
S1540

>  <Name> (71)
Saxagliptin (BMS-477118,Onglyza)

>  <Synonyms> (71)
N/A

>  <Target> (71)
DPP-4

>  <Form> (71)
Free Base

>  <CAS> (71)
361442-04-8

>  <URL> (71)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

$$$$
Gabexate mesylate.cdx
csChFnd80/10151915382D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 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
 16 18  2  0  0  0  0
  4 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
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (72)
1214

>  <Formula> (72)
C17H27N3O7S

>  <MolWeight> (72)
417.47718

>  <Cat> (72)
S2101

>  <Name> (72)
Gabexate mesylate

>  <Synonyms> (72)
N/A

>  <Target> (72)
Proteasome

>  <Form> (72)
Mesylate

>  <CAS> (72)
56974-61-9

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

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/10151915382D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (73)
1238

>  <Formula> (73)
C25H35N3O6S

>  <MolWeight> (73)
505.6269

>  <Cat> (73)
S1639

>  <Name> (73)
Amprenavir (Agenerase)

>  <Synonyms> (73)
Agenerase

>  <Target> (73)
HIV Protease

>  <Form> (73)
Free Base

>  <CAS> (73)
161814-49-9

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

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/10151915382D

 46 48  0  0  0  0  0  0  0  0999 V2000
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    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (74)
1239

>  <Formula> (74)
C29H43N3O8S

>  <MolWeight> (74)
593.73202

>  <Cat> (74)
S1620

>  <Name> (74)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (74)
Prezista, TMC114

>  <Target> (74)
HIV Protease

>  <Form> (74)
Ethanolate

>  <CAS> (74)
635728-49-3

>  <URL> (74)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (75)
1250

>  <Formula> (75)
C20H24ClN5O2

>  <MolWeight> (75)
401.88986

>  <Cat> (75)
S2847

>  <Name> (75)
Cathepsin Inhibitor 1

>  <Synonyms> (75)
N/A

>  <Target> (75)
Cysteine Protease

>  <Form> (75)
Free Base

>  <CAS> (75)
225120-65-0

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

$$$$
PF-04171426.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (76)
1263

>  <Formula> (76)
C15H24N4O4

>  <MolWeight> (76)
324.37546

>  <Cat> (76)
S2224

>  <Name> (76)
UK 383367

>  <Synonyms> (76)
UK-383367

>  <Target> (76)
Procollagen C Proteinase

>  <Form> (76)
Free Base

>  <CAS> (76)
348622-88-8

>  <URL> (76)
http://www.selleckchem.com/products/uk-383367.html

$$$$
methazolamide.cdx
csChFnd80/10151915382D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (77)
1281

>  <Formula> (77)
C5H8N4O3S2

>  <MolWeight> (77)
236.27202

>  <Cat> (77)
S4039

>  <Name> (77)
Methazolamide

>  <Synonyms> (77)
N/A

>  <Target> (77)
Carbonic Anhydrase

>  <Form> (77)
Free Base

>  <CAS> (77)
554-57-4

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

$$$$
JZL184.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (78)
1285

>  <Formula> (78)
C27H24N2O9

>  <MolWeight> (78)
520.48746

>  <Cat> (78)
S4904

>  <Name> (78)
JZL184

>  <Synonyms> (78)
N/A

>  <Target> (78)
Lipase

>  <Form> (78)
Free Base

>  <CAS> (78)
1101854-58-3

>  <URL> (78)
http://www.selleckchem.com/products/jzl184.html

$$$$
Deoxyarbutin.cdx
csChFnd80/10151915382D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (79)
1330

>  <Formula> (79)
C11H14O3

>  <MolWeight> (79)
194.22706

>  <Cat> (79)
S4132

>  <Name> (79)
Deoxyarbutin

>  <Synonyms> (79)
D-arbutin

>  <Target> (79)
Tyrosinase

>  <Form> (79)
Free Base

>  <CAS> (79)
53936-56-4

>  <URL> (79)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/10151915382D

 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
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    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  5  2  0  0  0  0
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 10 11  1  0  0  0  0
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  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> (80)
1334

>  <Formula> (80)
C10H11NaO2

>  <MolWeight> (80)
186.18291

>  <Cat> (80)
S4125

>  <Name> (80)
Sodium Phenylbutyrate

>  <Synonyms> (80)
N/A

>  <Target> (80)
HDAC

>  <Form> (80)
Sodium Salt

>  <CAS> (80)
1716-12-7

>  <URL> (80)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/10151915382D

 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
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 18 12  1  0  0  0  0
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M  END
>  <Mol_ID> (81)
1380

>  <Formula> (81)
C16H19N3O4S

>  <MolWeight> (81)
349.40476

>  <Cat> (81)
S2693

>  <Name> (81)
Resminostat (RAS2410)

>  <Synonyms> (81)
4SC-201, BYK408740

>  <Target> (81)
HDAC

>  <Form> (81)
Free Base

>  <CAS> (81)
864814-88-0

>  <URL> (81)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
b-AP15.cdx
csChFnd80/10151915382D

 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
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  5  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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  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
  2  9  1  0  0  0  0
  8 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  8  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
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 13 24  1  0  0  0  0
 16 25  2  0  0  0  0
 24 26  1  0  0  0  0
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  9 10  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (82)
1400

>  <Formula> (82)
C22H17N3O6

>  <MolWeight> (82)
419.38688

>  <Cat> (82)
S4920

>  <Name> (82)
b-AP15

>  <Synonyms> (82)
N/A

>  <Target> (82)
DUB

>  <Form> (82)
Free Base

>  <CAS> (82)
1009817-63-3

>  <URL> (82)
http://www.selleckchem.com/products/b-ap15.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/10151915382D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (83)
1495

>  <Formula> (83)
C36H53N7O6

>  <MolWeight> (83)
679.84932

>  <Cat> (83)
S1538

>  <Name> (83)
Telaprevir (VX-950)

>  <Synonyms> (83)
LY-570310, MP-424

>  <Target> (83)
HCV Protease

>  <Form> (83)
Free Base

>  <CAS> (83)
402957-28-2

>  <URL> (83)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/10151915382D

 74 76  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (84)
1497

>  <Formula> (84)
C46H58Cl2N4O18

>  <MolWeight> (84)
1025.87472

>  <Cat> (84)
S4163

>  <Name> (84)
Doxycycline hyclate

>  <Synonyms> (84)
N/A

>  <Target> (84)
MMP

>  <Form> (84)
hyclate

>  <CAS> (84)
24390-14-5

>  <URL> (84)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/10151915382D

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>  <Mol_ID> (85)
1508

>  <Formula> (85)
C33H49N3O7S2

>  <MolWeight> (85)
663.88806

>  <Cat> (85)
S4282

>  <Name> (85)
Nelfinavir Mesylate

>  <Synonyms> (85)
N/A

>  <Target> (85)
HIV Protease

>  <Form> (85)
Mesylate

>  <CAS> (85)
159989-65-8

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

$$$$
S4002.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (86)
1553

>  <Formula> (86)
C16H20F6N5O6P

>  <MolWeight> (86)
523.3240802

>  <Cat> (86)
S4002

>  <Name> (86)
Sitagliptin phosphate monohydrate

>  <Synonyms> (86)
MK-0431

>  <Target> (86)
DPP-4

>  <Form> (86)
phosphate &monohydrate

>  <CAS> (86)
654671-77-9

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

$$$$
S1096-JNJ26481585.cdx
csChFnd80/10151915382D

 31 32  0  0  0  0  0  0  0  0999 V2000
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  9  5  1  0  0  0  0
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 25 20  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (87)
1559

>  <Formula> (87)
C21H28Cl2N6O2

>  <MolWeight> (87)
467.39202

>  <Cat> (87)
S1096

>  <Name> (87)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (87)
N/A

>  <Target> (87)
HDAC

>  <Form> (87)
Dihydrochloride

>  <CAS> (87)
875320-31-3

>  <URL> (87)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
Acetazolamide.cdx
csChFnd80/10151915382D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (88)
1566

>  <Formula> (88)
C4H6N4O3S2

>  <MolWeight> (88)
222.24544

>  <Cat> (88)
S4506

>  <Name> (88)
Acetazolamide

>  <Synonyms> (88)
Diamox

>  <Target> (88)
Carbonic Anhydrase

>  <Form> (88)
Free Base

>  <CAS> (88)
59-66-5

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

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/10151915382D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (89)
1603

>  <Formula> (89)
C12H18O2

>  <MolWeight> (89)
194.27012

>  <Cat> (89)
S4571

>  <Name> (89)
Hexylresorcinol

>  <Synonyms> (89)
4-Hexylresorcinol

>  <Target> (89)
Tyrosinase

>  <Form> (89)
Free Base

>  <CAS> (89)
136-77-6

>  <URL> (89)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/10151915382D

 35 31  0  0  0  0  0  0  0  0999 V2000
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   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (90)
1670

>  <Formula> (90)
C20H29N2NaO11S

>  <MolWeight> (90)
528.50583

>  <Cat> (90)
S4666

>  <Name> (90)
Sivelestat sodium tetrahydrate

>  <Synonyms> (90)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (90)
Serine Protease

>  <Form> (90)
Sodium salt tetrahydrate

>  <CAS> (90)
201677-61-4

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

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/10151915382D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (91)
1693

>  <Formula> (91)
C18H27N3O3

>  <MolWeight> (91)
333.42528

>  <Cat> (91)
S4697

>  <Name> (91)
Saxagliptin hydrate 

>  <Synonyms> (91)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (91)
DPP-4

>  <Form> (91)
hydrate

>  <CAS> (91)
945667-22-1

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

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/10151915382D

 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> (92)
1694

>  <Formula> (92)
C22H30N6ORS

>  <MolWeight> (92)
426.5782

>  <Cat> (92)
S4636

>  <Name> (92)
Teneligliptin hydrobromide

>  <Synonyms> (92)
Teneligliptin hydrobromide anhydrous

>  <Target> (92)
DPP-4

>  <Form> (92)
hydrobromide

>  <CAS> (92)
906093-29-6

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

$$$$
Atazanavir.cdx
csChFnd80/10151915382D

 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
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    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> (93)
1695

>  <Formula> (93)
C38H52N6O7

>  <MolWeight> (93)
704.85548

>  <Cat> (93)
S4662

>  <Name> (93)
Atazanavir

>  <Synonyms> (93)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (93)
HIV Protease

>  <Form> (93)
Free Base

>  <CAS> (93)
198904-31-3

>  <URL> (93)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
S4715 Benzamide.cdx
csChFnd80/10151915382D

  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> (94)
1707

>  <Formula> (94)
C7H7NO

>  <MolWeight> (94)
121.13658

>  <Cat> (94)
S4715

>  <Name> (94)
Benzamide

>  <Synonyms> (94)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (94)
Others

>  <Form> (94)
Free Base

>  <CAS> (94)
55-21-0

>  <URL> (94)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/10151915382D

 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> (95)
1713

>  <Formula> (95)
C6H7NO2S

>  <MolWeight> (95)
157.19028

>  <Cat> (95)
S4725

>  <Name> (95)
Benzenesulfonamide

>  <Synonyms> (95)
N/A

>  <Target> (95)
Carbonic Anhydrase

>  <Form> (95)
Free Base

>  <CAS> (95)
36070

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

$$$$
S4710 Picolinamide.cdx
csChFnd80/10151915382D

  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> (96)
1716

>  <Formula> (96)
C6H6N2O

>  <MolWeight> (96)
122.12464

>  <Cat> (96)
S4710

>  <Name> (96)
Picolinamide

>  <Synonyms> (96)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (96)
PARP

>  <Form> (96)
Free Base

>  <CAS> (96)
1452-77-3

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

$$$$
MK4827.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (97)
1721

>  <Formula> (97)
C19H20N4O

>  <MolWeight> (97)
320.3883

>  <Cat> (97)
S2741

>  <Name> (97)
MK-4827(Niraparib)

>  <Synonyms> (97)
N/A

>  <Target> (97)
PARP

>  <Form> (97)
Free Base

>  <CAS> (97)
1038915-60-4

>  <URL> (97)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (98)
1755

>  <Formula> (98)
C6H7NO2

>  <MolWeight> (98)
125.12528

>  <Cat> (98)
S3692

>  <Name> (98)
N-Ethylmaleimide (NEM)

>  <Synonyms> (98)
N/A

>  <Target> (98)
cysteine peptidases

>  <Form> (98)
free base

>  <CAS> (98)
128-53-0

>  <URL> (98)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (99)
1757

>  <Formula> (99)
C7H11ClN2O2S

>  <MolWeight> (99)
222.69244

>  <Cat> (99)
S3697

>  <Name> (99)
Mafenide hydrochloride

>  <Synonyms> (99)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (99)
carbonic anhydrase

>  <Form> (99)
hydrochloride

>  <CAS> (99)
138-37-4

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

$$$$
S3728 Grazoprevir.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (100)
1805

>  <Formula> (100)
C38H50N6O9S

>  <MolWeight> (100)
766.9034

>  <Cat> (100)
S3728

>  <Name> (100)
Grazoprevir

>  <Synonyms> (100)
MK5172

>  <Target> (100)
Hepatitis C Virus NS3/4A Protease

>  <Form> (100)
free base

>  <CAS> (100)
1350514-68-9

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

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/10151915382D

 16 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (101)
1815

>  <Formula> (101)
C9H14N2O4S

>  <MolWeight> (101)
246.28346

>  <Cat> (101)
S3647

>  <Name> (101)
Mafenide Acetate

>  <Synonyms> (101)
N/A

>  <Target> (101)
carbonic anhydrase

>  <Form> (101)
acetate

>  <CAS> (101)
13009-99-9

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

$$$$
S3724 Velpatasvir.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (102)
1840

>  <Formula> (102)
C49H54N8O8

>  <MolWeight> (102)
883.00186

>  <Cat> (102)
S3724

>  <Name> (102)
Velpatasvir

>  <Synonyms> (102)
GS-5816

>  <Target> (102)
NS5A

>  <Form> (102)
free base

>  <CAS> (102)
1377049-84-7

>  <URL> (102)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (103)
1855

>  <Formula> (103)
C27H45N5O5

>  <MolWeight> (103)
519.6767

>  <Cat> (103)
S3733

>  <Name> (103)
Boceprevir

>  <Synonyms> (103)
N/A

>  <Target> (103)
hepatitis C virus (HCV) protease

>  <Form> (103)
free base

>  <CAS> (103)
394730-60-0

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

$$$$
S3835 Loganin.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (104)
1907

>  <Formula> (104)
C17H26O10

>  <MolWeight> (104)
390.38234

>  <Cat> (104)
S3835

>  <Name> (104)
Loganin

>  <Synonyms> (104)
Loganoside

>  <Target> (104)
AChE,BACE1,BChE

>  <Form> (104)
free base

>  <CAS> (104)
18524-94-2

>  <URL> (104)
http://www.selleckchem.com/products/loganin.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (105)
1972

>  <Formula> (105)
C16H18ClNO4

>  <MolWeight> (105)
323.77142

>  <Cat> (105)
S3800

>  <Name> (105)
Lycorine hydrochloride

>  <Synonyms> (105)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (105)
HCV proteases

>  <Form> (105)
hydrochloride

>  <CAS> (105)
2188-68-3

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

$$$$
S3903 Lycorine.cdx
csChFnd80/10151915382D

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    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (106)
2042

>  <Formula> (106)
C16H17NO4

>  <MolWeight> (106)
287.31048

>  <Cat> (106)
S3903

>  <Name> (106)
Lycorine

>  <Synonyms> (106)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (106)
acetylcholinesterase 

>  <Form> (106)
free base

>  <CAS> (106)
476-28-8

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

$$$$
S4935 Asunaprevir.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (107)
2120

>  <Formula> (107)
C35H46ClN5O9S

>  <MolWeight> (107)
748.28584

>  <Cat> (107)
S4935

>  <Name> (107)
Asunaprevir

>  <Synonyms> (107)
BMS-650032

>  <Target> (107)
hepatitis C virus enzyme serine protease NS

>  <Form> (107)
free base

>  <CAS> (107)
630420-16-5

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

$$$$
S5015 Simeprevir.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (108)
2122

>  <Formula> (108)
C38H47N5O7S2

>  <MolWeight> (108)
749.93908

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S5015

>  <Name> (108)
TMC-435, TMC-435350

>  <Synonyms> (108)
TMC-435, TMC-435350

>  <Target> (108)
HCV NS3/4A protease

>  <Form> (108)
free base

>  <CAS> (108)
923604-59-5

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

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/10151915382D

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>  <Mol_ID> (109)
2239

>  <Formula> (109)
C18H21N5O2

>  <MolWeight> (109)
339.39164

>  <Cat> (109)
S2868

>  <Name> (109)
Alogliptin£¨SYR-322£©

>  <Synonyms> (109)
N/A

>  <Target> (109)
DPP-4

>  <Form> (109)
Free Base

>  <CAS> (109)
850649-61-5

>  <URL> (109)
http://www.selleckchem.com/products/alogliptin-syr-322.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/10151915382D

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>  <Mol_ID> (110)
2253

>  <Formula> (110)
C18H21N5O2

>  <MolWeight> (110)
339.39164

>  <Cat> (110)
S5365

>  <Name> (110)
Alogliptin

>  <CAS> (110)
850649-61-5

$$$$
ACY-1215.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (111)
2275

>  <Formula> (111)
C24H27N5O3

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ACY-1215

>  <Synonyms> (111)
N/A

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HDAC

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Free Base

>  <CAS> (111)
1316214-52-4

>  <URL> (111)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
UPF-1069.cdx
csChFnd80/10151915382D

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>  <Formula> (112)
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>  <MolWeight> (112)
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UPF 1069

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N/A

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PARP

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1048371-03-4

>  <URL> (112)
http://www.selleckchem.com/products/upf-1069.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/10151915382D

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>  <Mol_ID> (113)
2303

>  <Formula> (113)
C25H32N4O7S

>  <MolWeight> (113)
532.60918

>  <Cat> (113)
S7049

>  <Name> (113)
Oprozomib (ONX 0912)

>  <Synonyms> (113)
N/A

>  <Target> (113)
Proteasome

>  <Form> (113)
Free Base

>  <CAS> (113)
935888-69-0

>  <URL> (113)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
AZD 2461.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (114)
2324

>  <Formula> (114)
C22H22FN3O3

>  <MolWeight> (114)
395.4267832

>  <Cat> (114)
S7029

>  <Name> (114)
AZD2461

>  <Synonyms> (114)
N/A

>  <Target> (114)
PARP

>  <Form> (114)
Free Base

>  <CAS> (114)
1174043-16-3

>  <URL> (114)
https://www.selleckchem.com/products/azd2461.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (115)
2352

>  <Formula> (115)
C10H17ClN2O4S3

>  <MolWeight> (115)
360.90098

>  <Cat> (115)
S1375

>  <Name> (115)
Dorzolamide HCL

>  <Synonyms> (115)
Trusopt, Cosopt

>  <Target> (115)
Carbonic Anhydrase

>  <Form> (115)
Hydrochloride

>  <CAS> (115)
130693-82-2

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

$$$$
Sodium butyrate.cdx
csChFnd80/10151915382D

  7  5  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (116)
2379

>  <Formula> (116)
C4H7NaO2

>  <MolWeight> (116)
110.08695

>  <Cat> (116)
S1999

>  <Name> (116)
Sodium butyrate

>  <Synonyms> (116)
Butyric acid sodium salt

>  <Target> (116)
HDAC

>  <Form> (116)
Sodium Salt

>  <CAS> (116)
156-54-7

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

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/10151915382D

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>  <Mol_ID> (117)
2444

>  <Formula> (117)
C18H18N2O4

>  <MolWeight> (117)
326.34652

>  <Cat> (117)
S8043

>  <Name> (117)
Scriptaid 

>  <Synonyms> (117)
Scriptide, GCK 1026

>  <Target> (117)
HDAC

>  <Form> (117)
Free Base

>  <CAS> (117)
287383-59-9

>  <URL> (117)
https://www.selleckchem.com/products/scriptaid.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/10151915382D

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Batimastat

>  <Target> (118)
MMP

>  <Form> (118)
Free Base

>  <CAS> (118)
130370-60-4

>  <URL> (118)
https://www.selleckchem.com/products/bb-94.html

$$$$
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2451

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C20H28N4O4

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Ilomastat (GM6001, Galardin)

>  <Synonyms> (119)
N/A

>  <Target> (119)
MMP

>  <Form> (119)
Free Base

>  <CAS> (119)
142880-36-2

>  <URL> (119)
https://www.selleckchem.com/products/gm6001.html

$$$$
TCID.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (120)
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TCID

>  <Synonyms> (120)
UCH-L3 Inhibitor

>  <Target> (120)
DUB

>  <Form> (120)
Free Base

>  <CAS> (120)
30675-13-9

>  <URL> (120)
http://www.selleckchem.com/products/tcid.html

$$$$
IU1.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (121)
2463

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C18H21FN2O

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IU1

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N/A

>  <Target> (121)
Proteasome

>  <Form> (121)
Free Base

>  <CAS> (121)
314245-33-5

>  <URL> (121)
http://www.selleckchem.com/products/iu1.html

$$$$
LDN-57444.cdx
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2473

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C17H11Cl3N2O3

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S7135

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LDN-57444

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N/A

>  <Target> (122)
Proteasome

>  <Form> (122)
Free Base

>  <CAS> (122)
668467-91-2

>  <URL> (122)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
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csChFnd80/10151915382D

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    3.6373    2.1000    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
    2.4249    4.2000    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  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
 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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (129)
2628

>  <Formula> (129)
C20H25N3O2

>  <MolWeight> (129)
339.4314

>  <Cat> (129)
S7292

>  <Name> (129)
RG2833 (RGFP109)

>  <Synonyms> (129)
N/A

>  <Target> (129)
HDAC

>  <Form> (129)
Free Base

>  <CAS> (129)
1215493-56-3

>  <URL> (129)
http://www.selleckchem.com/products/rg2833-rgfp109.html

$$$$
Atglistatin.cdx
csChFnd80/10151915382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (130)
2657

>  <Formula> (130)
C17H21N3O

>  <MolWeight> (130)
283.36814

>  <Cat> (130)
S7364

>  <Name> (130)
Atglistatin

>  <Synonyms> (130)
N/A

>  <Target> (130)
Lipase

>  <Form> (130)
Free Base

>  <CAS> (130)
1469924-27-3

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

$$$$
LM-3229 ME 0328.cdx
csChFnd80/10151915382D

 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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    7.2746    2.1000    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
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    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
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 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
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
>  <Mol_ID> (131)
2659

>  <Formula> (131)
C19H19N3O2

>  <MolWeight> (131)
321.37306

>  <Cat> (131)
S7438

>  <Name> (131)
ME0328

>  <Synonyms> (131)
N/A

>  <Target> (131)
PARP

>  <Form> (131)
Free Base

>  <CAS> (131)
1445251-22-8

>  <URL> (131)
http://www.selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/10151915382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5530    4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6787    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3160    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5284    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7409    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (132)
2660

>  <Formula> (132)
C17H30N2O5

>  <MolWeight> (132)
342.4305

>  <Cat> (132)
S7393

>  <Name> (132)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (132)
E-64d

>  <Target> (132)
Cysteine Protease

>  <Form> (132)
Free Base

>  <CAS> (132)
88321-09-9

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

$$$$
LM-3267.cdx
csChFnd80/10151915382D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    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
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (133)
2680

>  <Formula> (133)
C19H23N3O3

>  <MolWeight> (133)
341.40422

>  <Cat> (133)
S7473

>  <Name> (133)
Nexturastat A

>  <Synonyms> (133)
N/A

>  <Target> (133)
Nexturastat A

>  <Form> (133)
Free Base

>  <CAS> (133)
1403783-31-2

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

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/10151915382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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C15H26N2O5

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S7392

>  <Name> (134)
Loxistatin Acid (E-64C)

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NSC 694279, EP 475

>  <Target> (134)
Cysteine Protease

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Free Base

>  <CAS> (134)
76684-89-4

>  <URL> (134)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

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S7513

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Trelagliptin

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SYR-472

>  <Target> (135)
DPP-4

>  <Form> (135)
Free Base

>  <CAS> (135)
865759-25-7

>  <URL> (135)
http://www.selleckchem.com/products/trelagliptin.html

$$$$
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csChFnd80/10151915382D

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2709

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C21H23FN2O4

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Z-FA-FMK

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N/A

>  <Target> (136)
Cysteine Protease

>  <Form> (136)
Free Base

>  <CAS> (136)
197855-65-5

>  <URL> (136)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
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csChFnd80/10151915382D

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DUB

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>  <CAS> (137)
1572414-83-5

>  <URL> (137)
http://www.selleckchem.com/products/ml323.html

$$$$
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
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 22  7  1  0  0  0  0
 21 23  1  0  0  0  0
  5 27  2  0  0  0  0
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 11 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 11  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (138)
2720

>  <Formula> (138)
C24H20F3N5O4S

>  <MolWeight> (138)
531.5069096

>  <Cat> (138)
S7218

>  <Name> (138)
Alvelestat (AZD9668£©

>  <Synonyms> (138)
N/A

>  <Target> (138)
Serine Protease

>  <Form> (138)
Free Base

>  <CAS> (138)
848141-11-7

>  <URL> (138)
http://www.selleckchem.com/products/avelestat-azd9668.html

$$$$
PI-1840.cdx
csChFnd80/10151915382D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4220    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5991    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.8143    2.4116    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
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  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
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 23 15  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (139)
2737

>  <Formula> (139)
C22H26N4O3

>  <MolWeight> (139)
394.46684

>  <Cat> (139)
S7462

>  <Name> (139)
PI-1840

>  <Synonyms> (139)
N/A

>  <Target> (139)
Proteasome

>  <Form> (139)
Free Base

>  <CAS> (139)
1401223-22-0

>  <URL> (139)
http://www.selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/10151915382D

 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
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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    5.0820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (140)
2739

>  <Formula> (140)
C8H11ClFNO2S

>  <MolWeight> (140)
239.6948432

>  <Cat> (140)
S7378

>  <Name> (140)
AEBSF HCl

>  <Synonyms> (140)
N/A

>  <Target> (140)
Serine Protease

>  <Form> (140)
Hydrochloride

>  <CAS> (140)
30827-99-7

>  <URL> (140)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
TAPI-1.cdx
csChFnd80/10151915382D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.3000    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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 12 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (141)
2741

>  <Formula> (141)
C26H37N5O5

>  <MolWeight> (141)
499.60248

>  <Cat> (141)
S7434

>  <Name> (141)
TAPI-1

>  <Synonyms> (141)
N/A

>  <Target> (141)
Others

>  <Form> (141)
Free Base

>  <CAS> (141)
171235-71-5

>  <URL> (141)
http://www.selleckchem.com/products/tapi-1.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/10151915382D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (142)
2745

>  <Formula> (142)
C20H38N6O4R

>  <MolWeight> (142)
426.55352

>  <Cat> (142)
S7380

>  <Name> (142)
Leupeptin Hemisulfate

>  <Synonyms> (142)
N/A

>  <Target> (142)
Serine Protease

>  <Form> (142)
Free Base

>  <CAS> (142)
103476-89-7

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

$$$$
TMP269.cdx
csChFnd80/10151915382D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (143)
2747

>  <Formula> (143)
C25H21F3N4O3S

>  <MolWeight> (143)
514.5194496

>  <Cat> (143)
S7324

>  <Name> (143)
TMP269

>  <Synonyms> (143)
N/A

>  <Target> (143)
HDAC

>  <Form> (143)
Free Base

>  <CAS> (143)
1314890-29-3

>  <URL> (143)
http://www.selleckchem.com/products/tmp269.html

$$$$
Pepstatin A.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (144)
2755

>  <Formula> (144)
C34H63N5O9

>  <MolWeight> (144)
685.89212

>  <Cat> (144)
S7381

>  <Name> (144)
Pepstatin A

>  <Synonyms> (144)
N/A

>  <Target> (144)
HIV Protease

>  <Form> (144)
Free Base

>  <CAS> (144)
26305-03-3

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

$$$$
SB-3CT.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (145)
2759

>  <Formula> (145)
C15H14O3S2

>  <MolWeight> (145)
306.39986

>  <Cat> (145)
S7430

>  <Name> (145)
SB-3CT

>  <Synonyms> (145)
N/A

>  <Target> (145)
MMP

>  <Form> (145)
Free Base

>  <CAS> (145)
292605-14-2

>  <URL> (145)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
PD 151746 .cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (146)
2764

>  <Formula> (146)
C11H8FNO2S

>  <MolWeight> (146)
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>  <Cat> (146)
S7424

>  <Name> (146)
PD 151746

>  <Synonyms> (146)
N/A

>  <Target> (146)
Cysteine Protease

>  <Form> (146)
Free Base

>  <CAS> (146)
179461-52-0

>  <URL> (146)
http://www.selleckchem.com/products/pd-151746.html

$$$$
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csChFnd80/10151915382D

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    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  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
  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
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (147)
2779

>  <Formula> (147)
C15H22N2O3

>  <MolWeight> (147)
278.34678

>  <Cat> (147)
S7595

>  <Name> (147)
Santacruzamate A (CAY10683)

>  <Synonyms> (147)
N/A

>  <Target> (147)
HDAC

>  <Form> (147)
Free Base

>  <CAS> (147)
1477949-42-0

>  <URL> (147)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/10151915382D

 47 47  0  0  0  0  0  0  0  0999 V2000
    4.8497   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   14.7000    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
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3000    0.0000 F   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
    3.6373    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    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
    6.0622    7.0000    0.0000 C   0  0  0  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
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   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
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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  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  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15  6  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 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
 25 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  2  0  0  0  0
 41 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 41  1  0  0  0  0
M  END
>  <Mol_ID> (148)
2789

>  <Formula> (148)
C31H42FN3O12

>  <MolWeight> (148)
667.6764832

>  <Cat> (148)
S7312

>  <Name> (148)
Z-DEVD-FMK

>  <Synonyms> (148)
Caspase-3 Inhibitor

>  <Target> (148)
Caspase

>  <Form> (148)
Free Base

>  <CAS> (148)
210344-95-9

>  <URL> (148)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
Tasquinimod .cdx
csChFnd80/10151915382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 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
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 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 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (149)
2795

>  <Formula> (149)
C20H17F3N2O4

>  <MolWeight> (149)
406.3551896

>  <Cat> (149)
S7617

>  <Name> (149)
Tasquinimod

>  <Synonyms> (149)
ABR-215050

>  <Target> (149)
HDAC

>  <Form> (149)
Free Base

>  <CAS> (149)
254964-60-8

>  <URL> (149)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
Anacardic Acid.cdx
csChFnd80/10151915382D

 25 25  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
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    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
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
  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> (150)
2797

>  <Formula> (150)
C22H36O3

>  <MolWeight> (150)
348.51944

>  <Cat> (150)
S7582

>  <Name> (150)
Anacardic Acid

>  <Synonyms> (150)
6-pentadecylsalicylic Acid

>  <Target> (150)
Histone Acetyltransferase

>  <Form> (150)
Free Base

>  <CAS> (150)
16611-84-0

>  <URL> (150)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
MG 101.cdx
csChFnd80/10151915382D

 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
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
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    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
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 H   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
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M  END
>  <Mol_ID> (151)
2801

>  <Formula> (151)
C20H37N3O4

>  <MolWeight> (151)
383.52548

>  <Cat> (151)
S7386

>  <Name> (151)
MG-101 (ALLN)

>  <Synonyms> (151)
Calpain inhibitor-1

>  <Target> (151)
Cysteine Protease

>  <Form> (151)
Oxalate

>  <CAS> (151)
110044-82-1

>  <URL> (151)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (152)
2802

>  <Formula> (152)
C13H10O2

>  <MolWeight> (152)
198.2173

>  <Cat> (152)
S7593

>  <Name> (152)
Splitomicin

>  <Synonyms> (152)
N/A

>  <Target> (152)
Sirtuin

>  <Form> (152)
Free Base

>  <CAS> (152)
1384339

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

$$$$
PJ34.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (153)
2820

>  <Formula> (153)
C17H18ClN3O2

>  <MolWeight> (153)
331.79672

>  <Cat> (153)
S7300

>  <Name> (153)
PJ34 hcl

>  <Synonyms> (153)
N/A

>  <Target> (153)
PARP

>  <Form> (153)
Hydrochloride

>  <CAS> (153)
344458-15-7

>  <URL> (153)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (154)
2836

>  <Formula> (154)
C49H54F2N8O6

>  <MolWeight> (154)
888.9998664

>  <Cat> (154)
S7579

>  <Name> (154)
Ledipasvir (GS5885)

>  <Synonyms> (154)
N/A

>  <Target> (154)
HCV Protease

>  <Form> (154)
Free Base

>  <CAS> (154)
1256388-51-8

>  <URL> (154)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
CAY10603.cdx
csChFnd80/10151915382D

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926259-99-6

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http://www.selleckchem.com/products/bg45.html

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BPTES

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Glutaminase

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Free Base

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314045-39-1

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BACE

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1227163-84-9

>  <URL> (167)
http://www.selleckchem.com/products/azd3839.html

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M  END
>  <Mol_ID> (172)
3069

>  <Formula> (172)
C27H34N4O5

>  <MolWeight> (172)
494.58266

>  <Cat> (172)
S7238

>  <Name> (172)
NVP-TNKS656

>  <Synonyms> (172)
N/A

>  <Target> (172)
PARP

>  <Form> (172)
Free Base

>  <CAS> (172)
1419949-20-4

>  <URL> (172)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/10151915382D

 32 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (173)
3082

>  <Formula> (173)
C21H28FN3O7

>  <MolWeight> (173)
453.4613232

>  <Cat> (173)
S8102

>  <Name> (173)
Z-VAD(OH)-FMK

>  <Synonyms> (173)
N/A

>  <Target> (173)
Caspase

>  <Form> (173)
Free Base

>  <CAS> (173)
161401-82-7

>  <URL> (173)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Q-VD-OPh.cdx
csChFnd80/10151915382D

 37 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (174)
3090

>  <Formula> (174)
C26H25F2N3O6

>  <MolWeight> (174)
513.4900064

>  <Cat> (174)
S7311

>  <Name> (174)
Q-VD-Oph

>  <Synonyms> (174)
N/A

>  <Target> (174)
Caspase

>  <Form> (174)
Free Base

>  <CAS> (174)
1135695-98-5

>  <URL> (174)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/10151915382D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (175)
3154

>  <Formula> (175)
C20H22N2O7S

>  <MolWeight> (175)
434.46288

>  <Cat> (175)
S8136

>  <Name> (175)
Sivelestat (ONO-5046)

>  <Synonyms> (175)
ONO5046, LY544349, EI546

>  <Target> (175)
Serine Protease

>  <Form> (175)
Free Base

>  <CAS> (175)
127373-66-4

>  <URL> (175)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/10151915382D

 40 41  0  0  0  0  0  0  0  0999 V2000
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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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M  END
>  <Mol_ID> (176)
3203

>  <Formula> (176)
C26H27F4N3O7

>  <MolWeight> (176)
569.5020928

>  <Cat> (176)
S7775

>  <Name> (176)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (176)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (176)
Caspase

>  <Form> (176)
Free Base

>  <CAS> (176)
254750-02-2

>  <URL> (176)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (177)
3206

>  <Formula> (177)
C26H28N4O4S

>  <MolWeight> (177)
492.58992

>  <Cat> (177)
S7625

>  <Name> (177)
MK-4827(Niraparib) tosylate

>  <Synonyms> (177)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (177)
PARP

>  <Form> (177)
4-?methylbenzen

>  <CAS> (177)
1038915-73-9

>  <URL> (177)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
Epoxomicin.cdx
csChFnd80/10151915382D

 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
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   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (178)
3217

>  <Formula> (178)
C28H50N4O7

>  <MolWeight> (178)
554.7192

>  <Cat> (178)
S7038

>  <Name> (178)
Epoxomicin (BU-4061T)

>  <Synonyms> (178)
N/A

>  <Target> (178)
Proteasome

>  <Form> (178)
Free Base

>  <CAS> (178)
134381-21-8

>  <URL> (178)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/10151915382D

  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> (179)
3218

>  <Formula> (179)
R

>  <Cat> (179)
S7377

>  <Name> (179)
Aprotinin

>  <Synonyms> (179)
N/A

>  <Target> (179)
Serine Protease

>  <CAS> (179)
9087-70-1

>  <URL> (179)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (180)
3219

>  <Formula> (180)
C19H18F5N5O5S

>  <MolWeight> (180)
523.433736

>  <Cat> (180)
S8173

>  <Name> (180)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (180)
MK-8931

>  <Target> (180)
BACE

>  <Form> (180)
Trifluoroacetat

>  <CAS> (180)
1286770-55-5(free base)

>  <URL> (180)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
BGP-15.cdx
csChFnd80/10151915382D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (181)
3284

>  <Formula> (181)
C14H24Cl2N4O2

>  <MolWeight> (181)
351.27196

>  <Cat> (181)
S8370

>  <Name> (181)
BGP-15 2HCl

>  <Synonyms> (181)
N/A

>  <Target> (181)
PARP

>  <Form> (181)
dihydrochloride

>  <CAS> (181)
66611-37-8

>  <URL> (181)
http://www.selleckchem.com/products/bgp-15.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/10151915382D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (182)
3291

>  <Formula> (182)
C19H31N3O6

>  <MolWeight> (182)
397.46594

>  <Cat> (182)
S7420

>  <Name> (182)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (182)
Cathepsin B Inhibitor IV

>  <Target> (182)
Cysteine Protease

>  <Form> (182)
Free Base

>  <CAS> (182)
147859-80-1

>  <URL> (182)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/10151915382D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (183)
3310

>  <Formula> (183)
C26H28N4O

>  <MolWeight> (183)
412.52672

>  <Cat> (183)
S8193

>  <Synonyms> (183)
N/A

>  <Target> (183)
BACE

>  <Form> (183)
Free Base

>  <CAS> (183)
1383982-64-6

>  <URL> (183)
http://www.selleckchem.com/products/azd3293-ly3314814.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/10151915382D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (184)
3362

>  <Formula> (184)
C24H26ClN5O3

>  <MolWeight> (184)
467.94794

>  <Cat> (184)
S8464

>  <Name> (184)
Citarinostat (ACY-241)

>  <Synonyms> (184)
HDAC-IN-2

>  <Target> (184)
HDAC

>  <Form> (184)
Free Base

>  <CAS> (184)
1316215-12-9

>  <URL> (184)
http://www.selleckchem.com/products/citarinostat-acy-241.html

$$$$
E7449.cdx
csChFnd80/10151915382D

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1262417-51-5

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1431280-51-1

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1286770-55-5

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

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Omarigliptin (MK-3102)

>  <Synonyms> (190)
N/A

>  <Target> (190)
DPP-4

>  <Form> (190)
free base
free base

>  <CAS> (190)
1226781-44-7

>  <URL> (190)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
TMP195.cdx
csChFnd80/10151915382D

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HDAC9,HDAC7,HDAC4,HDAC5

>  <Form> (191)
free base

>  <CAS> (191)
1314891-22-9

>  <URL> (191)
http://www.selleckchem.com/products/tmp195.html

$$$$
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Tucidinostat (Chidamide)

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>  <Target> (192)
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>  <CAS> (192)
743420-02-2

>  <URL> (192)
http://www.selleckchem.com/products/tucidinostat-chidamide.html

$$$$
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 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  7  1  0  0  0  0
M  END
>  <Mol_ID> (193)
3481

>  <Formula> (193)
C14H14N4O2

>  <MolWeight> (193)
270.28656

>  <Cat> (193)
S8648

>  <Name> (193)
ACY-738

>  <Synonyms> (193)
N/A

>  <Target> (193)
HDAC6

>  <Form> (193)
free base

>  <CAS> (193)
1375465-91-0

>  <URL> (193)
http://www.selleckchem.com/products/acy-738.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/10151915382D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    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
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (194)
3512

>  <Formula> (194)
C8H16O2

>  <MolWeight> (194)
144.21144

>  <Cat> (194)
S3944

>  <Name> (194)
Valproic acid

>  <Synonyms> (194)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (194)
HDAC1

>  <Form> (194)
free base

>  <CAS> (194)
99-66-1

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

$$$$
WT161.cdx
csChFnd80/10151915382D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 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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    2.4249    6.3000    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 N   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (195)
3543

>  <Formula> (195)
C27H30N4O3

>  <MolWeight> (195)
458.5521

>  <Cat> (195)
S8495

>  <Name> (195)
WT161

>  <Synonyms> (195)
N/A

>  <Target> (195)
HDAC1,2,6

>  <Form> (195)
free base

>  <CAS> (195)
1206731-57-8

>  <URL> (195)
http://www.selleckchem.com/products/wt161.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/10151915382D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    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
  3  5  1  0  0  0  0
  5  6  2  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  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (196)
3587

>  <Formula> (196)
C6H6O4

>  <MolWeight> (196)
142.10944

>  <Cat> (196)
S5174

>  <Name> (196)
Kojic acid

>  <Synonyms> (196)
N/A

>  <Target> (196)
Tyrosinase

>  <Form> (196)
free base

>  <CAS> (196)
501-30-4

>  <URL> (196)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/10151915382D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
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 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> (197)
3614

>  <Formula> (197)
C22H24N2O8

>  <MolWeight> (197)
444.43456

>  <Cat> (197)
S5159

>  <Name> (197)
Doxycycline

>  <Synonyms> (197)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (197)
Antifection

>  <Form> (197)
free base

>  <CAS> (197)
564-25-0

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

$$$$
S4930 Cetilistat.cdx
csChFnd80/10151915382D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4212    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   12.1199    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3324    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  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
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 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> (198)
3619

>  <Formula> (198)
C25H39NO3

>  <MolWeight> (198)
401.58206

>  <Cat> (198)
S4930

>  <Name> (198)
Cetilistat

>  <Synonyms> (198)
ATL962

>  <Target> (198)
pancreatic lipase

>  <Form> (198)
free base

>  <CAS> (198)
282526-98-1

>  <URL> (198)
http://www.selleckchem.com/products/cetilistat.html

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/10151915382D

 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
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9147    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    5.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5393    4.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    2.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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  3 10  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 15  1  0  0  0  0
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 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
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 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> (199)
3633

>  <Formula> (199)
C22H26FN5O6

>  <MolWeight> (199)
475.4701432

>  <Cat> (199)
S5063

>  <Name> (199)
Trelagliptin succinate

>  <Synonyms> (199)
N/A

>  <Target> (199)
DPP-4

>  <Form> (199)
succinate

>  <CAS> (199)
1029877-94-8

>  <URL> (199)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/10151915382D

 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
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   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1230    5.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3842    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.1534    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4515    3.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 19 16  1  6  0  0  0
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 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 27 18  1  0  0  0  0
 28 26  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 28  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (200)
3663

>  <Formula> (200)
C40H52Cl2N8O6

>  <MolWeight> (200)
811.79688

>  <Cat> (200)
S5062

>  <Name> (200)
Daclatasvir Digydrochloride

>  <Synonyms> (200)
N/A

>  <Target> (200)
HCV Protease

>  <Form> (200)
dihydrochloride 

>  <CAS> (200)
1009119-65-6

>  <URL> (200)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/10151915382D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4915    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    3.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    3.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5345    4.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253    4.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6632    6.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5129    6.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 12  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  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
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 20  8  2  0  0  0  0
 21 10  1  0  0  0  0
 11 19  1  0  0  0  0
 14 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 25 14  1  0  0  0  0
 15 16  1  0  0  0  0
 26 15  1  0  0  0  0
 16 17  2  0  0  0  0
 27 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  1  0  0  0
M  END
>  <Mol_ID> (201)
3668

>  <Formula> (201)
C16H15F6N5O

>  <MolWeight> (201)
407.3136192

>  <Cat> (201)
S5079

>  <Name> (201)
Sitagliptin

>  <Synonyms> (201)
MK-0431

>  <Target> (201)
DPP-4

>  <Form> (201)
free base

>  <CAS> (201)
486460-32-6

>  <URL> (201)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/10151915382D

 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
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M  END
>  <Mol_ID> (202)
3728

>  <Formula> (202)
C10H13FN2O5

>  <MolWeight> (202)
260.2190232

>  <Cat> (202)
S5307

>  <Name> (202)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (202)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (202)
HCV Protease

>  <Form> (202)
free base

>  <CAS> (202)
863329-66-2

>  <URL> (202)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (203)
3729

>  <Formula> (203)
C50H67N7O8

>  <MolWeight> (203)
894.10908

>  <Cat> (203)
S5403

>  <Name> (203)
Ombitasvir(ABT-267)

>  <Synonyms> (203)
N/A

>  <Target> (203)
HCV Protease

>  <Form> (203)
free base

>  <CAS> (203)
1258226-87-7

>  <URL> (203)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (204)
3730

>  <Formula> (204)
C40H43N7O7S

>  <MolWeight> (204)
765.87712

>  <Cat> (204)
S5404

>  <Name> (204)
Paritaprevir(ABT-450)

>  <Synonyms> (204)
N/A

>  <Target> (204)
HCV Protease

>  <Form> (204)
free base

>  <CAS> (204)
1216941-48-8

>  <URL> (204)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (205)
3765

>  <Formula> (205)
C26H27N3O5S

>  <MolWeight> (205)
493.57468

>  <Cat> (205)
S5402

>  <Synonyms> (205)
N/A

>  <Target> (205)
HCV Protease

>  <Form> (205)
free base

>  <CAS> (205)
1132935-63-7

>  <URL> (205)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5250 Darunavir.cdx
csChFnd80/10151915382D

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 10  1  1  0  0  0  0
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 13  3  1  0  0  0  0
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 26  4  1  0  0  0  0
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (206)
3792

>  <Formula> (206)
C27H37N3O7S

>  <MolWeight> (206)
547.66358

>  <Cat> (206)
S5250

>  <Name> (206)
Darunavir

>  <Synonyms> (206)
TMC114

>  <Target> (206)
HIV Protease

>  <Form> (206)
free base

>  <CAS> (206)
206361-99-1

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

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/10151915382D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (207)
3932

>  <Formula> (207)
C12H9ClO2S

>  <MolWeight> (207)
252.71666

>  <Cat> (207)
S5438

>  <Name> (207)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (207)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (207)
HDAC

>  <Form> (207)
free base

>  <CAS> (207)
1623-93-4

>  <URL> (207)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/10151915382D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (208)
4064

>  <Formula> (208)
C23H22ClN5O3

>  <MolWeight> (208)
451.90548

>  <Cat> (208)
S5388

>  <Name> (208)
Betrixaban

>  <Synonyms> (208)
PRT054021

>  <Target> (208)
factor Xa(fXa)

>  <Form> (208)
free base

>  <CAS> (208)
330942-05-7

>  <URL> (208)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/10151915382D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (209)
4065

>  <Formula> (209)
C27H26ClN5O7

>  <MolWeight> (209)
567.97764

>  <Cat> (209)
S5389

>  <Name> (209)
Betrixaban maleate

>  <Synonyms> (209)
N/A

>  <Target> (209)
factor Xa?(fXa)

>  <Form> (209)
maleate

>  <CAS> (209)
936539-80-9

>  <URL> (209)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/10151915382D

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M  END
>  <Mol_ID> (210)
4079

>  <Formula> (210)
C10H7N3O4S

>  <MolWeight> (210)
265.24528

>  <Cat> (210)
S5394

>  <Name> (210)
 Tizoxanide

>  <Target> (210)
HCV Protease

>  <Form> (210)
free base

>  <CAS> (210)
173903-47-4

>  <URL> (210)
http://selleckchem.com/products/tizoxanide.html

$$$$
Edoxaban.cdx
csChFnd80/10151915382D

 49 51  0  0  0  0  0  0  0  0999 V2000
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    0.0000    8.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (211)
4128

>  <Formula> (211)
C31H40ClN7O8S2

>  <MolWeight> (211)
738.2744

>  <Cat> (211)
S7280

>  <Name> (211)
Edoxaban

>  <Synonyms> (211)
DU-176b

>  <Target> (211)
Factor Xa

>  <Form> (211)
Tosylate hydrate

>  <CAS> (211)
1229194-11-9

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

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/10151915382D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (212)
4140

>  <Formula> (212)
C8H6N2O

>  <MolWeight> (212)
146.14604

>  <Cat> (212)
S9360

>  <Name> (212)
4-Hydroxyquinazoline

>  <Form> (212)
free base

>  <CAS> (212)
491-36-1

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/10151915382D

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C16H12O7

>  <MolWeight> (213)
316.26228

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Isorhamnetin

>  <Form> (213)
free base

>  <CAS> (213)
480-19-3

$$$$
S9284 Aloesin.cdx
csChFnd80/10151915382D

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4459

>  <Formula> (214)
C19H22O9

>  <MolWeight> (214)
394.37258

>  <Cat> (214)
S9284

>  <Name> (214)
Aloesin

>  <Form> (214)
free base

>  <CAS> (214)
30861-27-9

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/10151915382D

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4551

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C10H14O2

>  <MolWeight> (215)
166.21696

>  <Cat> (215)
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4-Butylresorcinol

>  <Target> (215)
Tyrosinase

>  <CAS> (215)
18979-61-8

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

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (216)
4593

>  <Formula> (216)
C36H62O8

>  <MolWeight> (216)
622.87268

>  <Cat> (216)
S9036

>  <Name> (216)
(20R)Ginsenoside Rh2

>  <Form> (216)
free base

>  <CAS> (216)
112246-15-8

$$$$
GI254023X.cdx
csChFnd80/10151915382D

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>  <Mol_ID> (217)
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>  <Formula> (217)
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>  <MolWeight> (217)
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>  <Cat> (217)
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>  <Name> (217)
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>  <Synonyms> (217)
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>  <Target> (217)
Immunology & Inflammation related

>  <Form> (217)
free base

>  <CAS> (217)
260264-93-5

>  <URL> (217)
http://selleckchem.com/products/gi254023x.html

$$$$
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  9  8  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  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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  2 25  2  0  0  0  0
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 30 29  1  0  0  0  0
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 30 32  1  0  0  0  0
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M  END
>  <Mol_ID> (218)
4658

>  <Formula> (218)
C49H55N9O7

>  <MolWeight> (218)
882.0171

>  <Cat> (218)
S5652

>  <Name> (218)
Elbasvir

>  <Synonyms> (218)
MK8742

>  <Target> (218)
HCV Protease

>  <Form> (218)
free base

>  <CAS> (218)
1370468-36-2

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

$$$$

csChFnd80/10151915382D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4199    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (219)
4726

>  <Formula> (219)
C5H3N3

>  <MolWeight> (219)
105.09742

>  <Cat> (219)
S5611

>  <Name> (219)
2-cyano-Pyrimidine

>  <Synonyms> (219)
N/A

>  <Target> (219)
Cysteine Protease

>  <Form> (219)
Free Base

>  <CAS> (219)
14080-23-0

>  <URL> (219)
http://www.selleckchem.com/products/2-cyano-pyrimidine.html

$$$$

csChFnd80/10151915382D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (220)
4750

>  <Formula> (220)
C16H16N4O2S2

>  <MolWeight> (220)
360.45384

>  <Cat> (220)
S5696

>  <Name> (220)
JNJ0966

>  <Synonyms> (220)
N/A

>  <Target> (220)
Others

>  <Form> (220)
Free Base

>  <CAS> (220)
315705-75-0

>  <URL> (220)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/10151915382D

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M  END
>  <Mol_ID> (221)
4758

>  <Formula> (221)
C38H46F4N6O9S

>  <MolWeight> (221)
838.8652528

>  <Cat> (221)
S5720

>  <Name> (221)
Glecaprevir

>  <Synonyms> (221)
N/A

>  <Target> (221)
HCV Protease

>  <Form> (221)
Free Base

>  <CAS> (221)
1365970-03-1

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

$$$$

csChFnd80/10151915382D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
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4779

>  <Formula> (222)
C12H12N2

>  <MolWeight> (222)
184.23708

>  <Cat> (222)
S5752

>  <Name> (222)
Abametapir

>  <Synonyms> (222)
HA-44, BRN 0123183

>  <Target> (222)
Others

>  <Form> (222)
Free Base

>  <CAS> (222)
1762-34-1

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

$$$$

csChFnd80/10151915382D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (223)
4883

>  <Formula> (223)
C19H25N7O2

>  <MolWeight> (223)
383.4475

>  <Cat> (223)
S5909

>  <Name> (223)
Anagliptin

>  <Synonyms> (223)
N/A

>  <Target> (223)
DPP-4

>  <Form> (223)
Free Base

>  <CAS> (223)
739366-20-2

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

$$$$

csChFnd80/10151915382D

 22 26  0  0  0  0  0  0  0  0999 V2000
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 12  6  1  0  0  0  0
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 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (224)
4915

>  <Formula> (224)
C16H15FN4O

>  <MolWeight> (224)
298.3149032

>  <Cat> (224)
S8592

>  <Name> (224)
Pamiparib (BGB-290)

>  <Synonyms> (224)
N/A

>  <Target> (224)
PARP

>  <Form> (224)
Free Base

>  <CAS> (224)
1446261-44-4

>  <URL> (224)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/10151915382D

 19 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (225)
4945

>  <Formula> (225)
C15H16N2O2

>  <MolWeight> (225)
256.29974

>  <Cat> (225)
S8773

>  <Name> (225)
TH34

>  <Synonyms> (225)
N/A

>  <Target> (225)
HDAC

>  <Form> (225)
Free Base

>  <CAS> (225)
2196203-96-8

>  <URL> (225)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/10151915382D

 50 53  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  6  0  0  0
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 11 13  1  0  0  0  0
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M  END
>  <Mol_ID> (226)
5015

>  <Formula> (226)
C36H49N5O8S

>  <MolWeight> (226)
711.86796

>  <Cat> (226)
S9567

>  <Name> (226)
Indinavir Sulfate

>  <Synonyms> (226)
Crixivan, L-735524, MK-639

>  <Target> (226)
HIV Protease

>  <Form> (226)
Sulfate

>  <CAS> (226)
157810-81-6

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

$$$$

csChFnd80/10151915382D

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M  END
>  <Mol_ID> (227)
5288

>  <Formula> (227)
C25H26N8O2S2

>  <MolWeight> (227)
534.65634

>  <Cat> (227)
S8778

>  <Name> (227)
UPGL00004

>  <Synonyms> (227)
N/A

>  <Target> (227)
Glutaminase

>  <Form> (227)
free base

>  <CAS> (227)
1890169-95-5

>  <URL> (227)
http://www.selleck.cn/products/upgl00004.html

$$$$
