ABT-888(Veliparib).cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (1)
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>  <MolWeight> (1)
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>  <Name> (1)
ABT-888 (Veliparib)

>  <Synonyms> (1)
N/A 

>  <Target> (1)
PARP 

>  <Form> (1)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/01212113242D

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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
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (3)
18

>  <Formula> (3)
C13H13N3O3

>  <MolWeight> (3)
259.26062

>  <Cat> (3)
S1029

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

>  <Synonyms> (3)
CC-5013

>  <Target> (3)
TNF-alpha

>  <Form> (3)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (4)
19

>  <Formula> (4)
C21H23N3O2

>  <MolWeight> (4)
349.42622

>  <Cat> (4)
S1030

>  <Name> (4)
Panobinostat (LBH589)

>  <Synonyms> (4)
N/A 

>  <Target> (4)
HDAC 

>  <Form> (4)
Free Base

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

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

$$$$
AR-42.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (5)
25

>  <Formula> (5)
C18H20N2O3

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

>  <Synonyms> (5)
OSU-HDAC42

>  <Target> (5)
HDAC 

>  <Form> (5)
Free Base

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

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

$$$$
vorinostat.cdx
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M  END
>  <Mol_ID> (6)
31

>  <Formula> (6)
C14H20N2O3

>  <MolWeight> (6)
264.3202

>  <Cat> (6)
S1047

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

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

>  <Target> (6)
HDAC

>  <Form> (6)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (7)
35

>  <Formula> (7)
C21H20N4O3

>  <MolWeight> (7)
376.4085

>  <Cat> (7)
S1053

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

>  <Synonyms> (7)
SNDX-275

>  <Target> (7)
HDAC 

>  <Form> (7)
Free Base

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

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

$$$$
AZD2281.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (8)
38

>  <Formula> (8)
C24H23FN4O3

>  <MolWeight> (8)
434.4628232

>  <Cat> (8)
S1060

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

>  <Synonyms> (8)
KU-0059436 

>  <Target> (8)
PARP 

>  <Form> (8)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (9)
52

>  <Formula> (9)
C15H14N2O4S

>  <MolWeight> (9)
318.34766

>  <Cat> (9)
S1085

>  <Name> (9)
Belinostat (PXD101)

>  <Synonyms> (9)
N/A 

>  <Target> (9)
HDAC 

>  <Form> (9)
Free Base

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

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

$$$$
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>  <Mol_ID> (10)
53

>  <Formula> (10)
C7H5IN2O3

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

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

>  <Synonyms> (10)
SAR240550 

>  <Target> (10)
PARP 

>  <Form> (10)
Free Base

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

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

$$$$
untitled.cdx
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HDAC 

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Free Base

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783355-60-2

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

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csChFnd80/01212113242D

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>  <Mol_ID> (12)
59

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C22H25N3O3

>  <MolWeight> (12)
379.4522

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S1095

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LAQ824 (Dacinostat)

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NVP-LAQ824

>  <Target> (12)
HDAC 

>  <Form> (12)
Free Base

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

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

$$$$

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>  <Mol_ID> (13)
60

>  <Formula> (13)
C19H21FN3O5P

>  <MolWeight> (13)
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S1098

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

>  <Synonyms> (13)
AG-014447 

>  <Target> (13)
PARP 

>  <Form> (13)
Phosphate

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

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

$$$$
726169-73-9.cdx
csChFnd80/01212113242D

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76

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>  <Target> (14)
HDAC 

>  <Form> (14)
Free Base

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

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

$$$$
ino-1001.cdx
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3544-24-9

>  <URL> (15)
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$$$$
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   17.8241    6.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3206    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0560    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8423    4.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777    9.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6853   10.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7547    9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010   11.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126   10.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   13.0050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.7734    4.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 35 46  2  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
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  9 50  2  0  0  0  0
  6 51  2  0  0  0  0
M  END
>  <Mol_ID> (16)
111

>  <Formula> (16)
C35H46FN5O9S

>  <MolWeight> (16)
731.8312432

>  <Cat> (16)
S1183

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

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

>  <Target> (16)
Proteasome, HCV Protease

>  <Form> (16)
Free Base

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

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

$$$$
Ritonavir.cdx
csChFnd80/01212113242D

 50 53  0  0  0  0  0  0  0  0999 V2000
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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
    2.4207    4.8927    0.0000 C   0  0  1  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
    6.0247    8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8162    7.4441    0.0000 N   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
   13.1570    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.5595    7.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    6.2896    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> (17)
112

>  <Formula> (17)
C37H48N6O5S2

>  <MolWeight> (17)
720.94422

>  <Cat> (17)
S1185

>  <Name> (17)
Ritonavir

>  <Synonyms> (17)
Norvir, Norvir Softgel

>  <Target> (17)
HIV Protease

>  <Form> (17)
Free Base

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

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

$$$$
Dutasteride.cdx
csChFnd80/01212113242D

 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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    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
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 17 19  1  1  0  0  0
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  5 38  1  1  0  0  0
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M  END
>  <Mol_ID> (18)
124

>  <Formula> (18)
C27H30F6N2O2

>  <MolWeight> (18)
528.5297192

>  <Cat> (18)
S1202

>  <Name> (18)
Dutasteride

>  <Synonyms> (18)
Avodart

>  <Target> (18)
5-alpha Reductase

>  <Form> (18)
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>  <Mol_ID> (23)
241

>  <Formula> (23)
C37H48N4O5

>  <MolWeight> (23)
628.80082

>  <Cat> (23)
S1380

>  <Name> (23)
Lopinavir (ABT-378)

>  <Synonyms> (23)
ABT-378

>  <Target> (23)
HIV Protease

>  <Form> (23)
Free Base

>  <CAS> (23)
192725-17-0

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (24)
245

>  <Formula> (24)
C21H25N5O8S2

>  <MolWeight> (24)
539.5819

>  <Cat> (24)
S1386

>  <Name> (24)
Nafamostat mesylate

>  <Synonyms> (24)
Futhan, FUT-175

>  <Target> (24)
Proteasome

>  <Form> (24)
Dimesylate

>  <CAS> (24)
82956-11-4

>  <URL> (24)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Droxinostat.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (25)
264

>  <Formula> (25)
C11H14ClNO3

>  <MolWeight> (25)
243.68676

>  <Cat> (25)
S1422

>  <Name> (25)
Droxinostat

>  <Synonyms> (25)
N/A

>  <Target> (25)
HDAC 

>  <Form> (25)
Free Base

>  <CAS> (25)
99873-43-5

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

$$$$
A 922500.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (26)
268

>  <Formula> (26)
C26H24N2O4

>  <MolWeight> (26)
428.47976

>  <Cat> (26)
S2674

>  <Name> (26)
A 922500

>  <Synonyms> (26)
N/A

>  <Target> (26)
Diacylglycerol Acyltransferase 1

>  <Form> (26)
Free Base

>  <CAS> (26)
959122-11-3

>  <URL> (26)
http://www.selleckchem.com/products/a-922500.html

$$$$
Topiramate.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (27)
272

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C12H21NO8S

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339.36204

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S1438

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Topiramate

>  <Synonyms> (27)
Topamax

>  <Target> (27)
Carbonic Anhydrase

>  <Form> (27)
Free Base

>  <CAS> (27)
97240-79-4

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

$$$$
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298

>  <Formula> (28)
C25H35NO4S

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Lomibuvir (VX-222, VCH-222)

>  <Synonyms> (28)
N/A

>  <Target> (28)
HCV Protease

>  <Form> (28)
Free Base

>  <CAS> (28)
1026785-55-6

>  <URL> (28)
http://www.selleckchem.com/products/VX-222.html

$$$$
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>  <Mol_ID> (29)
300

>  <Formula> (29)
C40H50N8O6

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S1482

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Daclatasvir (BMS-790052)

>  <Synonyms> (29)
N/A

>  <Target> (29)
HCV Protease

>  <Form> (29)
Free Base

>  <CAS> (29)
1009119-64-5

>  <URL> (29)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
MC-1568.cdx
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>  <Mol_ID> (30)
302

>  <Formula> (30)
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MC1568

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N/A

>  <Target> (30)
HDAC 

>  <Form> (30)
Free Base

>  <CAS> (30)
852475-26-4

>  <URL> (30)
http://www.selleckchem.com/products/MC1568.html

$$$$
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PARP

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934162-61-5

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

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C25H25N5O4

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Factor Xa 

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Free Base

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503612-47-3

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>  <Form> (34)
Free Base

>  <CAS> (34)
425386-60-3

>  <URL> (34)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$
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   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> (35)
379

>  <Formula> (35)
C29H53NO5

>  <MolWeight> (35)
495.73482

>  <Cat> (35)
S1629

>  <Name> (35)
Orlistat (Alli, Xenical)

>  <Synonyms> (35)
Tetrahydrolipstatin

>  <Target> (35)
Lipase

>  <Form> (35)
Free Base

>  <CAS> (35)
96829-58-2

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

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/01212113242D

 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> (36)
395

>  <Formula> (36)
C13H12O2

>  <MolWeight> (36)
200.23318

>  <Cat> (36)
S1652

>  <Name> (36)
Monobenzone (Benoquin)

>  <Synonyms> (36)
Benoquin

>  <Target> (36)
Tyrosinase

>  <Form> (36)
Free Base

>  <CAS> (36)
103-16-2

>  <URL> (36)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/01212113242D

 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> (37)
422

>  <Formula> (37)
C16H31NaO4

>  <MolWeight> (37)
310.40471

>  <Cat> (37)
S1703

>  <Name> (37)
Divalproex sodium

>  <Synonyms> (37)
Depakote, Epival

>  <Target> (37)
HDAC

>  <Form> (37)
Sodium Salt

>  <CAS> (37)
76584-70-8

>  <URL> (37)
http://www.selleckchem.com/products/Divalproex-sodium.html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/01212113242D

 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> (38)
441

>  <Formula> (38)
C11H15NO5

>  <MolWeight> (38)
241.2405

>  <Cat> (38)
S1736

>  <Name> (38)
Methocarbamol (Robaxin)

>  <Synonyms> (38)
Robaxin

>  <Target> (38)
Carbonic Anhydrase

>  <Form> (38)
Free Base

>  <CAS> (38)
532-03-6

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/01212113242D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (39)
455

>  <Formula> (39)
C5H5N5S

>  <MolWeight> (39)
167.1917

>  <Cat> (39)
S1774

>  <Name> (39)
Thioguanine

>  <Synonyms> (39)
6-Thioguanine

>  <Target> (39)
Others

>  <Form> (39)
Free Base

>  <CAS> (39)
154-42-7

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

$$$$
Tanshinone IIA.cdx
csChFnd80/01212113242D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (40)
509

>  <Formula> (40)
C19H18O3

>  <MolWeight> (40)
294.34442

>  <Cat> (40)
S2365

>  <Name> (40)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (40)
Tanshinone B, Tanshinone II

>  <Target> (40)
Lipase

>  <Form> (40)
Free Base

>  <CAS> (40)
568-72-9

>  <URL> (40)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Aloin.cdx
csChFnd80/01212113242D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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Tyrosinase

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Free Base

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1415-73-2 

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

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Proteasome

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Free Base

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847499-27-8

>  <URL> (42)
http://www.selleckchem.com/products/cep-18770.html

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HDAC 

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950762-95-5

>  <URL> (43)
http://www.selleckchem.com/products/pci-34051.html

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1339928-25-4

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HDAC

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Free Base

>  <CAS> (45)
251456-60-7 

>  <URL> (45)
http://www.selleckchem.com/products/m344.html

$$$$
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Rimonabant (SR141716)

>  <Synonyms> (46)
N/A 

>  <Target> (46)
Cannabinoid Receptor 

>  <Form> (46)
Free Base

>  <CAS> (46)
168273-06-1

>  <URL> (46)
http://www.selleckchem.com/products/rimonabant-sr141716.html

$$$$
PMSF.cdx
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PMSF (Phenylmethylsulfonyl Fluoride)

>  <Synonyms> (47)
N/A 

>  <Target> (47)
Serine Protease,Cysteine Protease

>  <Form> (47)
Free Base

>  <CAS> (47)
329-98-6

>  <URL> (47)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Hydroxyecdysone.cdx
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604

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C27H44O7

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20-Hydroxyecdysone

>  <Synonyms> (48)
N/A 

>  <Target> (48)
Others

>  <Form> (48)
Free Base

>  <CAS> (48)
5289-74-7

>  <URL> (48)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
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>  <Mol_ID> (49)
611

>  <Formula> (49)
C38H54N6O11S

>  <MolWeight> (49)
802.93396

>  <Cat> (49)
S1457

>  <Name> (49)
Atazanavir sulfate

>  <Synonyms> (49)
BMS-232632-05, Reyataz 

>  <Target> (49)
HIV Protease

>  <Form> (49)
Sulfate

>  <CAS> (49)
229975-97-7

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

$$$$
CI994.cdx
csChFnd80/01212113242D

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621

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C15H15N3O2

>  <MolWeight> (50)
269.2985

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S2818

>  <Name> (50)
CI994 (Tacedinaline)

>  <Synonyms> (50)
PD-123654 

>  <Target> (50)
HDAC

>  <Form> (50)
Free Base

>  <CAS> (50)
112522-64-2

>  <URL> (50)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Salidroside.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (51)
629

>  <Formula> (51)
C14H20O7

>  <MolWeight> (51)
300.3044

>  <Cat> (51)
S2396

>  <Name> (51)
Salidroside (Rhodioloside)

>  <Synonyms> (51)
Rhodioloside

>  <Target> (51)
Others

>  <Form> (51)
Free Base

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

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

$$$$
Dabigatran etexilate.cdx
csChFnd80/01212113242D

 46 49  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (52)
654

>  <Formula> (52)
C34H41N7O5

>  <MolWeight> (52)
627.73324

>  <Cat> (52)
S2154

>  <Name> (52)
BIBR-1048 (Dabigatran)

>  <Synonyms> (52)
N/A 

>  <Target> (52)
Thrombin

>  <Form> (52)
Free Base

>  <CAS> (52)
211915-06-9

>  <URL> (52)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$

csChFnd80/01212113242D

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>  <Mol_ID> (53)
658

>  <Formula> (53)
C24H30ClN3O5

>  <MolWeight> (53)
475.9651

>  <Cat> (53)
S2170

>  <Name> (53)
ITF2357 (Givinostat)

>  <Synonyms> (53)
N/A 

>  <Target> (53)
HDAC 

>  <Form> (53)
Chloride

>  <CAS> (53)
732302-99-7

>  <URL> (53)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
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DNA/RNA Synthesis

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486-35-1

>  <URL> (54)
http://www.selleckchem.com/products/Daphnetin.html

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AG14361

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PARP

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Free Base

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328543-09-5

>  <URL> (55)
http://www.selleckchem.com/products/AG14361.html

$$$$
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663

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C14H19BCl2N2O4

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Ixazomib (MLN2238)

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N/A

>  <Target> (56)
Proteasome 

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Free Base

>  <CAS> (56)
1072833-77-2

>  <URL> (56)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
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C20H23BCl2N2O9

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Ixazomib Citrate (MLN9708)

>  <Synonyms> (57)
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>  <Target> (57)
Proteasome

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Free Base

>  <CAS> (57)
1201902-80-8

>  <URL> (57)
http://www.selleckchem.com/products/MLN9708.html

$$$$
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>  <Mol_ID> (58)
671

>  <Formula> (58)
C29H43NO4S

>  <MolWeight> (58)
501.72102

>  <Cat> (58)
S2187

>  <Name> (58)
Avasimibe (CI-1011)

>  <Synonyms> (58)
CI-1011

>  <Target> (58)
P450

>  <Form> (58)
Free Base

>  <CAS> (58)
166518-60-1 

>  <URL> (58)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
DAPT.cdx
csChFnd80/01212113242D

 31 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (59)
684

>  <Formula> (59)
C23H26F2N2O4

>  <MolWeight> (59)
432.4603464

>  <Cat> (59)
S2215

>  <Name> (59)
DAPT (GSI-IX)

>  <Synonyms> (59)
GSI-IX

>  <Target> (59)
Gamma-secretase, Beta Amyloid

>  <Form> (59)
Free Base

>  <CAS> (59)
208255-80-5

>  <URL> (59)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Arbutin.cdx
csChFnd80/01212113242D

 19 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (60)
698

>  <Formula> (60)
C12H16O7

>  <MolWeight> (60)
272.25124

>  <Cat> (60)
S2263

>  <Name> (60)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (60)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (60)
Estrogen/progestogen Receptor

>  <Form> (60)
Free Base

>  <CAS> (60)
497-76-7

>  <URL> (60)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Baicalein.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (61)
701

>  <Formula> (61)
C15H10O5

>  <MolWeight> (61)
270.2369

>  <Cat> (61)
S2268

>  <Name> (61)
Baicalein

>  <Synonyms> (61)
N/A

>  <Target> (61)
P450

>  <Form> (61)
Free Base

>  <CAS> (61)
491-67-8

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

$$$$
Baicalin.cdx
csChFnd80/01212113242D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (62)
704

>  <Formula> (62)
C21H18O11

>  <MolWeight> (62)
446.36102

>  <Cat> (62)
S2269

>  <Name> (62)
Baicalin

>  <Synonyms> (62)
N/A

>  <Target> (62)
GABA Receptor

>  <Form> (62)
Free Base

>  <CAS> (62)
21967-41-9

>  <URL> (62)
http://www.selleckchem.com/products/Baicalin.html

$$$$
VX 765.cdx
csChFnd80/01212113242D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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  1  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 15 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
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 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (63)
706

>  <Formula> (63)
C24H33ClN4O6

>  <MolWeight> (63)
508.99502

>  <Cat> (63)
S2228

>  <Name> (63)
Belnacasan (VX-765)

>  <Synonyms> (63)
N/A

>  <Target> (63)
Caspase

>  <Form> (63)
Free Base

>  <CAS> (63)
273404-37-8

>  <URL> (63)
http://www.selleckchem.com/products/VX-765.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/01212113242D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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  2 22  1  0  0  0  0
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  3 24  1  0  0  0  0
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M  END
>  <Mol_ID> (64)
708

>  <Formula> (64)
C20H18ClNO4

>  <MolWeight> (64)
371.81422

>  <Cat> (64)
S2271

>  <Name> (64)
Berberine chloride

>  <Synonyms> (64)
N/A

>  <Target> (64)
Antifection

>  <Form> (64)
chloride

>  <CAS> (64)
633-65-8

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

$$$$
Limonin.cdx
csChFnd80/01212113242D

 37 43  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 36  1  0  0  0  0
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M  END
>  <Mol_ID> (65)
740

>  <Formula> (65)
C26H30O8

>  <MolWeight> (65)
470.5116

>  <Cat> (65)
S2319

>  <Name> (65)
Limonin

>  <Synonyms> (65)
N/A

>  <Target> (65)
Others

>  <Form> (65)
Free Base

>  <CAS> (65)
1180-71-8

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

$$$$
Nobiletin.cdx
csChFnd80/01212113242D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (66)
750

>  <Formula> (66)
C21H22O8

>  <MolWeight> (66)
402.39458

>  <Cat> (66)
S2333

>  <Name> (66)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (66)
N/A 

>  <Target> (66)
MMP

>  <Form> (66)
Free Base

>  <CAS> (66)
478-01-3

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

$$$$
Parthenolide.cdx
csChFnd80/01212113242D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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C15H20O3

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248.3175

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>  <Name> (67)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (67)
N/A 

>  <Target> (67)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (67)
Free Base

>  <CAS> (67)
20554-84-1

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

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C26H23F2N3O4

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LY411575

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>  <Target> (68)
Gamma-secretase

>  <Form> (68)
Free Base

>  <CAS> (68)
209984-57-6

>  <URL> (68)
http://www.selleckchem.com/products/ly-411575.html

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838

>  <Formula> (69)
C19H18ClN3O5S

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>  <Cat> (69)
S3002

>  <Name> (69)
Rivaroxaban (Xarelto)

>  <Synonyms> (69)
N/A 

>  <Target> (69)
Factor Xa

>  <Form> (69)
Free Base

>  <CAS> (69)
366789-02-8

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

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MG-132

>  <Synonyms> (70)
N/A 

>  <Target> (70)
Proteasome

>  <Form> (70)
Free Base

>  <CAS> (70)
133407-82-6 

>  <URL> (70)
http://www.selleckchem.com/products/MG132.html

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471905-41-6 

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209984-56-5

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http://www.selleckchem.com/products/yo-01027.html

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>  <URL> (73)
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M  END
>  <Mol_ID> (75)
956

>  <Formula> (75)
C23H28N4O2

>  <MolWeight> (75)
392.49402

>  <Cat> (75)
S2738

>  <Name> (75)
PAC-1

>  <Synonyms> (75)
Procaspase activating compound 1

>  <Target> (75)
Caspase

>  <Form> (75)
Free Base

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

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

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (76)
958

>  <Formula> (76)
C20H22ClN3O2

>  <MolWeight> (76)
371.86058

>  <Cat> (76)
S2627

>  <Name> (76)
Tubastatin A hydrochloride

>  <Synonyms> (76)
N/A

>  <Target> (76)
HDAC

>  <Form> (76)
Hydrochloride

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

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

$$$$
LY2811376.cdx
csChFnd80/01212113242D

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 12  7  1  0  0  0  0
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 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (77)
1022

>  <Formula> (77)
C15H14F2N4S

>  <MolWeight> (77)
320.3602664

>  <Cat> (77)
S1528

>  <Name> (77)
LY2811376

>  <Synonyms> (77)
LY 2811376 

>  <Target> (77)
5-alpha Reductase

>  <Form> (77)
Free Base

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

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

$$$$
Finasteride.cdx
csChFnd80/01212113242D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (78)
1024

>  <Formula> (78)
C23H36N2O2

>  <MolWeight> (78)
372.54414

>  <Cat> (78)
S1197

>  <Name> (78)
Finasteride

>  <Synonyms> (78)
N/A 

>  <Target> (78)
5-alpha Reductase

>  <Form> (78)
Free Base

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

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

$$$$
Tioxolone.cdx
csChFnd80/01212113242D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (79)
1032

>  <Formula> (79)
C7H4O3S

>  <MolWeight> (79)
168.16986

>  <Cat> (79)
S2603

>  <Name> (79)
Tioxolone

>  <Synonyms> (79)
N/A 

>  <Target> (79)
Carbonic Anhydrase

>  <Form> (79)
Free Base

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

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

$$$$
Brinzolamide.cdx
csChFnd80/01212113242D

 23 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (80)
1050

>  <Formula> (80)
C12H21N3O5S3

>  <MolWeight> (80)
383.50724

>  <Cat> (80)
S3178

>  <Name> (80)
Brinzolamide

>  <Synonyms> (80)
Azopt 

>  <Target> (80)
Carbonic Anhydrase

>  <Form> (80)
Free Base

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

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

$$$$
carfilzomib(PR-171).cdx
csChFnd80/01212113242D

 52 55  0  0  0  0  0  0  0  0999 V2000
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   12.0907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (81)
1072

>  <Formula> (81)
C40H57N5O7

>  <MolWeight> (81)
719.90988

>  <Cat> (81)
S2853

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

>  <Synonyms> (81)
N/A 

>  <Target> (81)
Proteasome

>  <Form> (81)
Free Base

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

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

$$$$
Gambogic acid.cdx
csChFnd80/01212113242D

 46 51  0  0  0  0  0  0  0  0999 V2000
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 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (82)
1109

>  <Formula> (82)
C38H44O8

>  <MolWeight> (82)
628.75116

>  <Cat> (82)
S2448

>  <Name> (82)
Gambogic Acid

>  <Synonyms> (82)
N/A

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

>  <Form> (82)
Free Base

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

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

$$$$
U-104.cdx
csChFnd80/01212113242D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (83)
1112

>  <Formula> (83)
C13H12FN3O3S

>  <MolWeight> (83)
309.3160832

>  <Cat> (83)
S2866

>  <Name> (83)
U-104

>  <Synonyms> (83)
N/A

>  <Target> (83)
Carbonic Anhydrase

>  <Form> (83)
Free Base

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

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

$$$$
Camostat mesilate.cdx
csChFnd80/01212113242D

 34 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (84)
1114

>  <Formula> (84)
C21H26N4O8S

>  <MolWeight> (84)
494.51814

>  <Cat> (84)
S2874

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

>  <Synonyms> (84)
N/A

>  <Target> (84)
HCV Protease

>  <Form> (84)
Mesilate

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

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

$$$$
GW 441756.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (85)
1129

>  <Formula> (85)
C17H13N3O

>  <MolWeight> (85)
275.30462

>  <Cat> (85)
S2891

>  <Name> (85)
GW 441756

>  <Synonyms> (85)
N/A

>  <Target> (85)
Others

>  <Form> (85)
Free Base

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

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

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (86)
1194

>  <Formula> (86)
C14H21Br2ClN2

>  <MolWeight> (86)
412.59094

>  <Cat> (86)
S2060

>  <Name> (86)
Bromhexine HCl

>  <Synonyms> (86)
N/A

>  <Target> (86)
Others

>  <Form> (86)
HCl

>  <CAS> (86)
611-75-6

>  <URL> (86)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
Argatroban.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (87)
1200

>  <Formula> (87)
C23H36N6O5S

>  <MolWeight> (87)
508.63414

>  <Cat> (87)
S2069

>  <Name> (87)
Argatroban

>  <Synonyms> (87)
N/A

>  <Target> (87)
Thrombin

>  <Form> (87)
Free Base

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

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

$$$$
Mecarbinate.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (88)
1201

>  <Formula> (88)
C13H15NO3

>  <MolWeight> (88)
233.2631

>  <Cat> (88)
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>  <Name> (88)
Mecarbinate

>  <Synonyms> (88)
N/A

>  <Target> (88)
Others

>  <Form> (88)
Free Base

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

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

$$$$
Gabexate mesylate.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (89)
1213

>  <Formula> (89)
C17H27N3O7S

>  <MolWeight> (89)
417.47718

>  <Cat> (89)
S2101

>  <Name> (89)
Gabexate mesylate

>  <Synonyms> (89)
N/A

>  <Target> (89)
Proteasome

>  <Form> (89)
Mesylate

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

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

$$$$
Pazopanib.cdx
csChFnd80/01212113242D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 18  2  0  0  0  0
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 21 29  2  0  0  0  0
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M  END
>  <Mol_ID> (90)
1233

>  <Formula> (90)
C21H23N7O2S

>  <MolWeight> (90)
437.51802

>  <Cat> (90)
S3012

>  <Name> (90)
Pazopanib

>  <Synonyms> (90)
N/A

>  <Target> (90)
VEGFR

>  <Form> (90)
Free Base

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

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

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/01212113242D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  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
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 14 15  1  0  0  0  0
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 29 30  2  0  0  0  0
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 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (91)
1237

>  <Formula> (91)
C25H35N3O6S

>  <MolWeight> (91)
505.6269

>  <Cat> (91)
S1639

>  <Name> (91)
Amprenavir (Agenerase)

>  <Synonyms> (91)
Agenerase

>  <Target> (91)
HIV Protease

>  <Form> (91)
Free Base

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

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

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/01212113242D

 46 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (92)
1238

>  <Formula> (92)
C29H43N3O8S

>  <MolWeight> (92)
593.73202

>  <Cat> (92)
S1620

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

>  <Synonyms> (92)
Prezista, TMC114

>  <Target> (92)
HIV Protease

>  <Form> (92)
Ethanolate

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

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

$$$$
Apoptosis Activator II.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (93)
1243

>  <Formula> (93)
C15H9Cl2NO2

>  <MolWeight> (93)
306.14346

>  <Cat> (93)
S2927

>  <Name> (93)
Apoptosis Activator 2

>  <Synonyms> (93)
N/A

>  <Target> (93)
Caspase

>  <Form> (93)
Free Base

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

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

$$$$
PF-04171426.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (94)
1262

>  <Formula> (94)
C15H24N4O4

>  <MolWeight> (94)
324.37546

>  <Cat> (94)
S2224

>  <Name> (94)
UK 383367

>  <Synonyms> (94)
UK-383367

>  <Target> (94)
Procollagen C Proteinase

>  <Form> (94)
Free Base

>  <CAS> (94)
348622-88-8

>  <URL> (94)
http://www.selleckchem.com/products/uk-383367.html

$$$$
methazolamide.cdx
csChFnd80/01212113242D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (95)
1280

>  <Formula> (95)
C5H8N4O3S2

>  <MolWeight> (95)
236.27202

>  <Cat> (95)
S4039

>  <Name> (95)
Methazolamide

>  <Synonyms> (95)
N/A

>  <Target> (95)
Carbonic Anhydrase

>  <Form> (95)
Free Base

>  <CAS> (95)
554-57-4

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

$$$$
JZL184.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (96)
1284

>  <Formula> (96)
C27H24N2O9

>  <MolWeight> (96)
520.48746

>  <Cat> (96)
S4904

>  <Name> (96)
JZL184

>  <Synonyms> (96)
N/A

>  <Target> (96)
Lipase

>  <Form> (96)
Free Base

>  <CAS> (96)
1101854-58-3

>  <URL> (96)
http://www.selleckchem.com/products/jzl184.html

$$$$
Deoxyarbutin.cdx
csChFnd80/01212113242D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (97)
1329

>  <Formula> (97)
C11H14O3

>  <MolWeight> (97)
194.22706

>  <Cat> (97)
S4132

>  <Name> (97)
Deoxyarbutin

>  <Synonyms> (97)
D-arbutin

>  <Target> (97)
Tyrosinase

>  <Form> (97)
Free Base

>  <CAS> (97)
53936-56-4

>  <URL> (97)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (98)
1333

>  <Formula> (98)
C10H11NaO2

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S4125

>  <Name> (98)
Sodium Phenylbutyrate

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>  <Target> (98)
HDAC

>  <Form> (98)
Sodium Salt

>  <CAS> (98)
1716-12-7

>  <URL> (98)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Cyclandelate.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (99)
1360

>  <Formula> (99)
C17H24O3

>  <MolWeight> (99)
276.37066

>  <Cat> (99)
S4189

>  <Name> (99)
Cyclandelate

>  <Target> (99)
Others

>  <Form> (99)
Free Base

>  <CAS> (99)
456-59-7

>  <URL> (99)
http://www.selleckchem.com/products/cyclandelate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/01212113242D

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1379

>  <Formula> (100)
C16H19N3O4S

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349.40476

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S2693

>  <Name> (100)
Resminostat (RAS2410)

>  <Synonyms> (100)
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>  <Target> (100)
HDAC

>  <Form> (100)
Free Base

>  <CAS> (100)
864814-88-0

>  <URL> (100)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
b-AP15.cdx
csChFnd80/01212113242D

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1399

>  <Formula> (101)
C22H17N3O6

>  <MolWeight> (101)
419.38688

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S4920

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b-AP15

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N/A

>  <Target> (101)
DUB

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Free Base

>  <CAS> (101)
1009817-63-3

>  <URL> (101)
http://www.selleckchem.com/products/b-ap15.html

$$$$
MDBN.cdx
csChFnd80/01212113242D

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1414

>  <Formula> (102)
C9H7NO4

>  <MolWeight> (102)
193.15618

>  <Cat> (102)
S4921

>  <Name> (102)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

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N/A

>  <Target> (102)
Tyrosinase,p97,Syk,Src

>  <Form> (102)
Free Base

>  <CAS> (102)
1485-00-3

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

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (103)
1486

>  <Formula> (103)
C22H29FN3O9P

>  <MolWeight> (103)
529.4525242

>  <Cat> (103)
S2794

>  <Name> (103)
Sofosbuvir(PSI-7977)

>  <Synonyms> (103)
N/A

>  <Target> (103)
DNA/RNA Synthesis

>  <Form> (103)
Free Base

>  <CAS> (103)
1190307-88-0

>  <URL> (103)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (104)
1494

>  <Formula> (104)
C36H53N7O6

>  <MolWeight> (104)
679.84932

>  <Cat> (104)
S1538

>  <Name> (104)
Telaprevir (VX-950)

>  <Synonyms> (104)
LY-570310, MP-424

>  <Target> (104)
HCV Protease

>  <Form> (104)
Free Base

>  <CAS> (104)
402957-28-2

>  <URL> (104)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/01212113242D

 74 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (105)
1496

>  <Formula> (105)
C46H58Cl2N4O18

>  <MolWeight> (105)
1025.87472

>  <Cat> (105)
S4163

>  <Name> (105)
Doxycycline hyclate

>  <Synonyms> (105)
N/A

>  <Target> (105)
MMP

>  <Form> (105)
hyclate

>  <CAS> (105)
24390-14-5

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

$$$$
Nelfinavir mesylate .cdx
csChFnd80/01212113242D

 47 49  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (106)
1507

>  <Formula> (106)
C33H49N3O7S2

>  <MolWeight> (106)
663.88806

>  <Cat> (106)
S4282

>  <Name> (106)
Nelfinavir Mesylate

>  <Synonyms> (106)
N/A

>  <Target> (106)
HIV Protease

>  <Form> (106)
Mesylate

>  <CAS> (106)
159989-65-8

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

$$$$
S4002.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (107)
1552

>  <Formula> (107)
C16H20F6N5O6P

>  <MolWeight> (107)
523.3240802

>  <Cat> (107)
S4002

>  <Name> (107)
Sitagliptin phosphate monohydrate

>  <Synonyms> (107)
MK-0431

>  <Target> (107)
DPP-4

>  <Form> (107)
phosphate &monohydrate

>  <CAS> (107)
654671-77-9

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

$$$$
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csChFnd80/01212113242D

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>  <Mol_ID> (108)
1558

>  <Formula> (108)
C21H28Cl2N6O2

>  <MolWeight> (108)
467.39202

>  <Cat> (108)
S1096

>  <Name> (108)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (108)
N/A

>  <Target> (108)
HDAC

>  <Form> (108)
Dihydrochloride

>  <CAS> (108)
875320-31-3

>  <URL> (108)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
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csChFnd80/01212113242D

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>  <Mol_ID> (109)
1565

>  <Formula> (109)
C4H6N4O3S2

>  <MolWeight> (109)
222.24544

>  <Cat> (109)
S4506

>  <Name> (109)
Acetazolamide

>  <Synonyms> (109)
Diamox

>  <Target> (109)
Carbonic Anhydrase

>  <Form> (109)
Free Base

>  <CAS> (109)
59-66-5

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

$$$$
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csChFnd80/01212113242D

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    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> (110)
1602

>  <Formula> (110)
C12H18O2

>  <MolWeight> (110)
194.27012

>  <Cat> (110)
S4571

>  <Name> (110)
Hexylresorcinol

>  <Synonyms> (110)
4-Hexylresorcinol

>  <Target> (110)
Tyrosinase

>  <Form> (110)
Free Base

>  <CAS> (110)
136-77-6

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

$$$$
S4591 Nitroxoline.cdx
csChFnd80/01212113242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 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
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  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
    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 O   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
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (111)
1619

>  <Formula> (111)
C9H6N2O3

>  <MolWeight> (111)
190.15554

>  <Cat> (111)
S4591

>  <Name> (111)
Nitroxoline

>  <Synonyms> (111)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (111)
Topoisomerase

>  <Form> (111)
Free Base

>  <CAS> (111)
4008-48-4

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

$$$$

csChFnd80/01212113242D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 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> (112)
1669

>  <Formula> (112)
C20H29N2NaO11S

>  <MolWeight> (112)
528.50583

>  <Cat> (112)
S4666

>  <Name> (112)
Sivelestat sodium tetrahydrate

>  <Synonyms> (112)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (112)
Serine Protease

>  <Form> (112)
Sodium salt tetrahydrate

>  <CAS> (112)
201677-61-4

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

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/01212113242D

 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> (113)
1693

>  <Formula> (113)
C22H30N6ORS

>  <MolWeight> (113)
426.5782

>  <Cat> (113)
S4636

>  <Name> (113)
Teneligliptin hydrobromide

>  <Synonyms> (113)
Teneligliptin hydrobromide anhydrous

>  <Target> (113)
DPP-4

>  <Form> (113)
hydrobromide

>  <CAS> (113)
906093-29-6

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

$$$$
Atazanavir.cdx
csChFnd80/01212113242D

 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
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    6.0706    4.2073    0.0000 C   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
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   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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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 46 47  2  0  0  0  0
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 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> (114)
1694

>  <Formula> (114)
C38H52N6O7

>  <MolWeight> (114)
704.85548

>  <Cat> (114)
S4662

>  <Name> (114)
Atazanavir

>  <Synonyms> (114)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (114)
HIV Protease

>  <Form> (114)
Free Base

>  <CAS> (114)
198904-31-3

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

$$$$
S4715 Benzamide.cdx
csChFnd80/01212113242D

  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> (115)
1706

>  <Formula> (115)
C7H7NO

>  <MolWeight> (115)
121.13658

>  <Cat> (115)
S4715

>  <Name> (115)
Benzamide

>  <Synonyms> (115)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (115)
Others

>  <Form> (115)
Free Base

>  <CAS> (115)
55-21-0

>  <URL> (115)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/01212113242D

 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> (116)
1712

>  <Formula> (116)
C6H7NO2S

>  <MolWeight> (116)
157.19028

>  <Cat> (116)
S4725

>  <Name> (116)
Benzenesulfonamide

>  <Synonyms> (116)
N/A

>  <Target> (116)
Carbonic Anhydrase

>  <Form> (116)
Free Base

>  <CAS> (116)
36070

>  <URL> (116)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/01212113242D

  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> (117)
1715

>  <Formula> (117)
C6H6N2O

>  <MolWeight> (117)
122.12464

>  <Cat> (117)
S4710

>  <Name> (117)
Picolinamide

>  <Synonyms> (117)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (117)
PARP

>  <Form> (117)
Free Base

>  <CAS> (117)
1452-77-3

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

$$$$
MK4827.cdx
csChFnd80/01212113242D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (118)
1720

>  <Formula> (118)
C19H20N4O

>  <MolWeight> (118)
320.3883

>  <Cat> (118)
S2741

>  <Name> (118)
MK-4827(Niraparib)

>  <Synonyms> (118)
N/A

>  <Target> (118)
PARP

>  <Form> (118)
Free Base

>  <CAS> (118)
1038915-60-4

>  <URL> (118)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/01212113242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (119)
1728

>  <Formula> (119)
C14H12O4

>  <MolWeight> (119)
244.24268

>  <Cat> (119)
S4739

>  <Name> (119)
Oxyresveratrol

>  <Synonyms> (119)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (119)
Others

>  <Form> (119)
Free Base

>  <CAS> (119)
29700-22-9

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

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/01212113242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (120)
1753

>  <Formula> (120)
C7H5ClO3

>  <MolWeight> (120)
172.5658

>  <Cat> (120)
S3691

>  <Name> (120)
4-Chloro-2-hydroxybenzoic acid

>  <Synonyms> (120)
4-chloro salicylic acid

>  <Target> (120)
Others

>  <Form> (120)
free base

>  <CAS> (120)
5106-98-9

>  <URL> (120)
http://www.selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/01212113242D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (121)
1754

>  <Formula> (121)
C6H7NO2

>  <MolWeight> (121)
125.12528

>  <Cat> (121)
S3692

>  <Name> (121)
N-Ethylmaleimide (NEM)

>  <Synonyms> (121)
N/A

>  <Target> (121)
cysteine peptidases

>  <Form> (121)
free base

>  <CAS> (121)
128-53-0

>  <URL> (121)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/01212113242D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (122)
1756

>  <Formula> (122)
C7H11ClN2O2S

>  <MolWeight> (122)
222.69244

>  <Cat> (122)
S3697

>  <Name> (122)
Mafenide hydrochloride

>  <Synonyms> (122)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (122)
carbonic anhydrase

>  <Form> (122)
hydrochloride

>  <CAS> (122)
138-37-4

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

$$$$
S3610 Cordycepin.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (123)
1773

>  <Formula> (123)
C10H13N5O3

>  <MolWeight> (123)
251.24192

>  <Cat> (123)
S3610

>  <Name> (123)
Cordycepin

>  <Synonyms> (123)
N/A

>  <Target> (123)
Others

>  <Form> (123)
free base

>  <CAS> (123)
73-03-0

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

$$$$
S3728 Grazoprevir.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (124)
1804

>  <Formula> (124)
C38H50N6O9S

>  <MolWeight> (124)
766.9034

>  <Cat> (124)
S3728

>  <Name> (124)
Grazoprevir

>  <Synonyms> (124)
MK5172

>  <Target> (124)
Hepatitis C Virus NS3/4A Protease

>  <Form> (124)
free base

>  <CAS> (124)
1350514-68-9

>  <URL> (124)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/01212113242D

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>  <Mol_ID> (125)
1814

>  <Formula> (125)
C9H14N2O4S

>  <MolWeight> (125)
246.28346

>  <Cat> (125)
S3647

>  <Name> (125)
Mafenide Acetate

>  <Synonyms> (125)
N/A

>  <Target> (125)
carbonic anhydrase

>  <Form> (125)
acetate

>  <CAS> (125)
13009-99-9

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

$$$$
S3724 Velpatasvir.cdx
csChFnd80/01212113242D

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1838

>  <Formula> (126)
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>  <Name> (126)
Velpatasvir

>  <Synonyms> (126)
GS-5816

>  <Target> (126)
NS5A

>  <Form> (126)
free base

>  <CAS> (126)
1377049-84-7

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

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/01212113242D

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>  <Mol_ID> (127)
1853

>  <Formula> (127)
C27H45N5O5

>  <MolWeight> (127)
519.6767

>  <Cat> (127)
S3733

>  <Name> (127)
Boceprevir

>  <Synonyms> (127)
N/A

>  <Target> (127)
hepatitis C virus (HCV) protease

>  <Form> (127)
free base

>  <CAS> (127)
394730-60-0

>  <URL> (127)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3835 Loganin.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (128)
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>  <Formula> (128)
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>  <MolWeight> (128)
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>  <Cat> (128)
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>  <Name> (128)
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>  <Synonyms> (128)
Loganoside

>  <Target> (128)
AChE,BACE1,BChE

>  <Form> (128)
free base

>  <CAS> (128)
18524-94-2

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

$$$$
S3783 Echinacoside.cdx
csChFnd80/01212113242D

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   16.7795    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   14.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3646   15.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   10.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055   10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   15.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   17.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8912   10.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   12.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912   10.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8796   13.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 12  6  1  6  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 10 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 13  1  1  0  0  0
 14 20  2  0  0  0  0
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 17 22  1  0  0  0  0
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 18 24  1  0  0  0  0
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 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (129)
1927

>  <Formula> (129)
C35H46O20

>  <MolWeight> (129)
786.72774

>  <Cat> (129)
S3783

>  <Name> (129)
Echinacoside

>  <Synonyms> (129)
N/A

>  <Target> (129)
Others

>  <Form> (129)
free base

>  <CAS> (129)
82854-37-3

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

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/01212113242D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (130)
1969

>  <Formula> (130)
C16H18ClNO4

>  <MolWeight> (130)
323.77142

>  <Cat> (130)
S3800

>  <Name> (130)
Lycorine hydrochloride

>  <Synonyms> (130)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (130)
HCV proteases

>  <Form> (130)
hydrochloride

>  <CAS> (130)
2188-68-3

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

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/01212113242D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (131)
1980

>  <Formula> (131)
C41H68O14

>  <MolWeight> (131)
784.97022

>  <Cat> (131)
S3901

>  <Name> (131)
Astragaloside IV

>  <Synonyms> (131)
AST-IV, AS-IV

>  <Target> (131)
Others

>  <Form> (131)
free base

>  <CAS> (131)
84687-43-4

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

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/01212113242D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (132)
1982

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Ginkgolide C

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BN-52022

>  <Target> (132)
Others

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free base

>  <CAS> (132)
15291-76-6

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

$$$$
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>  <Mol_ID> (133)
2004

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Plerixafor 8HCl (DB06809)

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AMD3100 

>  <Target> (133)
CXCR

>  <Form> (133)
Octahydrochloride 

>  <CAS> (133)
155148-31-5

>  <URL> (133)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
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>  <Mol_ID> (134)
2018

>  <Formula> (134)
C18H18N2O4

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Scriptaid 

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>  <Target> (134)
HDAC

>  <Form> (134)
Free Base

>  <CAS> (134)
287383-59-9

>  <URL> (134)
https://www.selleckchem.com/products/scriptaid.html

$$$$
Batimastat (BB-94).cdx
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>  <Mol_ID> (135)
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Batimastat

>  <Target> (135)
MMP

>  <Form> (135)
Free Base

>  <CAS> (135)
130370-60-4

>  <URL> (135)
https://www.selleckchem.com/products/bb-94.html

$$$$
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C20H28N4O4

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Ilomastat (GM6001, Galardin)

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N/A

>  <Target> (136)
MMP

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Free Base

>  <CAS> (136)
142880-36-2

>  <URL> (136)
https://www.selleckchem.com/products/gm6001.html

$$$$
TCID.cdx
csChFnd80/01212113242D

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C9H2Cl4O2

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S7140

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TCID

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UCH-L3 Inhibitor

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DUB

>  <Form> (137)
Free Base

>  <CAS> (137)
30675-13-9

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

$$$$
IU1.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (138)
2037

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C18H21FN2O

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S7134

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IU1

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N/A

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Proteasome

>  <Form> (138)
Free Base

>  <CAS> (138)
314245-33-5

>  <URL> (138)
http://www.selleckchem.com/products/iu1.html

$$$$
LDN-57444.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (139)
2047

>  <Formula> (139)
C17H11Cl3N2O3

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397.63984

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S7135

>  <Name> (139)
LDN-57444

>  <Synonyms> (139)
N/A

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Proteasome

>  <Form> (139)
Free Base

>  <CAS> (139)
668467-91-2

>  <URL> (139)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
P005091(P5091) .cdx
csChFnd80/01212113242D

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>  <Mol_ID> (140)
2051

>  <Formula> (140)
C12H7Cl2NO3S2

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>  <Cat> (140)
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>  <Name> (140)
P5091 (P005091)

>  <Synonyms> (140)
N/A

>  <Target> (140)
DUB

>  <Form> (140)
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>  <CAS> (140)
882257-11-6

>  <URL> (140)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
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    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (141)
2067

>  <Formula> (141)
C26H45NO6S

>  <MolWeight> (141)
499.7036

>  <Cat> (141)
S3865

>  <Name> (141)
Taurochenodeoxycholic acid

>  <Synonyms> (141)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (141)
Others

>  <Form> (141)
free base

>  <CAS> (141)
516-35-8

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

$$$$
S3903 Lycorine.cdx
csChFnd80/01212113242D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   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
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (142)
2089

>  <Formula> (142)
C16H17NO4

>  <MolWeight> (142)
287.31048

>  <Cat> (142)
S3903

>  <Name> (142)
Lycorine

>  <Synonyms> (142)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (142)
acetylcholinesterase 

>  <Form> (142)
free base

>  <CAS> (142)
476-28-8

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

$$$$
S4935 Asunaprevir.cdx
csChFnd80/01212113242D

 51 55  0  0  0  0  0  0  0  0999 V2000
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 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
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 34 36  1  0  0  0  0
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 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
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  2  3  1  0  0  0  0
  3 38  2  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  1  1  0  0  0  0
  1 41  1  6  0  0  0
 40 42  1  1  0  0  0
 42 43  2  0  0  0  0
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M  END
>  <Mol_ID> (143)
2167

>  <Formula> (143)
C35H46ClN5O9S

>  <MolWeight> (143)
748.28584

>  <Cat> (143)
S4935

>  <Name> (143)
Asunaprevir

>  <Synonyms> (143)
BMS-650032

>  <Target> (143)
hepatitis C virus enzyme serine protease NS

>  <Form> (143)
free base

>  <CAS> (143)
630420-16-5

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

$$$$
S5015 Simeprevir.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (144)
2169

>  <Formula> (144)
C38H47N5O7S2

>  <MolWeight> (144)
749.93908

>  <Cat> (144)
S5015

>  <Name> (144)
TMC-435, TMC-435350

>  <Synonyms> (144)
TMC-435, TMC-435350

>  <Target> (144)
HCV NS3/4A protease

>  <Form> (144)
free base

>  <CAS> (144)
923604-59-5

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

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (145)
2231

>  <Formula> (145)
C10H13N5O

>  <MolWeight> (145)
219.24312

>  <Cat> (145)
S4884

>  <Name> (145)
Trans-Zeatin

>  <Synonyms> (145)
(E)-Zeatin

>  <Target> (145)
Others

>  <CAS> (145)
1637-39-4

>  <URL> (145)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (146)
2249

>  <Formula> (146)
C12H22O12

>  <MolWeight> (146)
358.29588

>  <Cat> (146)
S4964

>  <Name> (146)
Lactobionic acid

>  <Synonyms> (146)
Galactosylgluconic acid

>  <Target> (146)
Others

>  <CAS> (146)
96-82-2

>  <URL> (146)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (147)
2263

>  <Formula> (147)
C15H12O2

>  <MolWeight> (147)
224.25458

>  <Cat> (147)
S4937

>  <Name> (147)
4'-Hydroxychalcone

>  <Synonyms> (147)
P-Cinnamoylphenol

>  <Target> (147)
Others

>  <Form> (147)
free base

>  <CAS> (147)
2657-25-2

>  <URL> (147)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
ACY-1215.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (148)
2322

>  <Formula> (148)
C24H27N5O3

>  <MolWeight> (148)
433.50288

>  <Cat> (148)
S8001

>  <Name> (148)
ACY-1215

>  <Synonyms> (148)
N/A

>  <Target> (148)
HDAC

>  <Form> (148)
Free Base

>  <CAS> (148)
1316214-52-4

>  <URL> (148)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
GW 9508.cdx
csChFnd80/01212113242D

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GPR

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Free Base

>  <CAS> (149)
885101-89-3

>  <URL> (149)
http://www.selleckchem.com/products/gw9508.html

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UPF-1069.cdx
csChFnd80/01212113242D

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PARP

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Free Base

>  <CAS> (150)
1048371-03-4

>  <URL> (150)
http://www.selleckchem.com/products/upf-1069.html

$$$$
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C25H32N4O7S

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Oprozomib (ONX 0912)

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N/A

>  <Target> (151)
Proteasome

>  <Form> (151)
Free Base

>  <CAS> (151)
935888-69-0

>  <URL> (151)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
AZD 2461.cdx
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PARP

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1174043-16-3

>  <URL> (152)
https://www.selleckchem.com/products/azd2461.html

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 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (153)
2374

>  <Formula> (153)
C31H33N3O5

>  <MolWeight> (153)
527.61082

>  <Cat> (153)
S7976

>  <Name> (153)
SBC-115076

>  <Synonyms> (153)
N/A

>  <Target> (153)
Others

>  <Form> (153)
Free Base

>  <CAS> (153)
489415-96-5

>  <URL> (153)
http://www.selleckchem.com/products/sbc-115076.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/01212113242D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (154)
2399

>  <Formula> (154)
C10H17ClN2O4S3

>  <MolWeight> (154)
360.90098

>  <Cat> (154)
S1375

>  <Name> (154)
Dorzolamide HCL

>  <Synonyms> (154)
Trusopt, Cosopt

>  <Target> (154)
Carbonic Anhydrase

>  <Form> (154)
Hydrochloride

>  <CAS> (154)
130693-82-2

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

$$$$
Sodium butyrate.cdx
csChFnd80/01212113242D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (155)
2426

>  <Formula> (155)
C4H7NaO2

>  <MolWeight> (155)
110.08695

>  <Cat> (155)
S1999

>  <Name> (155)
Sodium butyrate

>  <Synonyms> (155)
Butyric acid sodium salt

>  <Target> (155)
HDAC

>  <Form> (155)
Sodium Salt

>  <CAS> (155)
156-54-7

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

$$$$
Tranexamic acid.cdx
csChFnd80/01212113242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (156)
2465

>  <Formula> (156)
C8H15NO2

>  <MolWeight> (156)
157.2102

>  <Cat> (156)
S1875

>  <Name> (156)
Tranexamic acid (Transamin)

>  <Synonyms> (156)
Cyklokapron 

>  <Form> (156)
Free Base

>  <CAS> (156)
1197-18-8

>  <URL> (156)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
P22077.cdx
csChFnd80/01212113242D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (157)
2474

>  <Formula> (157)
C12H7F2NO3S2

>  <MolWeight> (157)
315.3156864

>  <Cat> (157)
S7133

>  <Name> (157)
P22077

>  <Synonyms> (157)
N/A

>  <Target> (157)
DUB

>  <Form> (157)
Free Base

>  <CAS> (157)
1247819-59-5

>  <URL> (157)
http://www.selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/01212113242D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (158)
2475

>  <Formula> (158)
C7H5N5S2

>  <MolWeight> (158)
223.2781

>  <Cat> (158)
S7130

>  <Name> (158)
PR-619

>  <Synonyms> (158)
N/A

>  <Target> (158)
DUB

>  <Form> (158)
Free Base

>  <CAS> (158)
2645-32-1

>  <URL> (158)
http://www.selleckchem.com/products/pr-619.html

$$$$
E-64.cdx
csChFnd80/01212113242D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8344    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (159)
2489

>  <Formula> (159)
C15H27N5O5

>  <MolWeight> (159)
357.40538

>  <Cat> (159)
S7379

>  <Name> (159)
E-64

>  <Synonyms> (159)
N/A

>  <Target> (159)
Cysteine Protease

>  <Form> (159)
Free Base

>  <CAS> (159)
66701-25-5

>  <URL> (159)
http://www.selleckchem.com/products/e-64.html

$$$$
Xanthohumol.cdx
csChFnd80/01212113242D

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COX

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6754-58-1

>  <URL> (160)
http://www.selleckchem.com/products/xanthohumol.html

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BACE

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Free Base

>  <CAS> (161)
1227163-84-9

>  <URL> (161)
http://www.selleckchem.com/products/azd3839.html

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2536

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C27H41F2N5O

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489.6441464

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S8018

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PF-03084014 (PF-3084014)

>  <Synonyms> (162)
N/A

>  <Target> (162)
Gamma-secretase

>  <Form> (162)
Free Base

>  <CAS> (162)
1290543-63-3

>  <URL> (162)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

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VR23

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N/A

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Proteasome

>  <Form> (163)
Free Base

>  <CAS> (163)
1624602-30-7

>  <URL> (163)
http://www.selleckchem.com/products/vr23.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/01212113242D

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C8H16O2

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Valproic acid

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2-Propylvaleric Acid, Sodium valproate

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HDAC1

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free base

>  <CAS> (164)
99-66-1

>  <URL> (164)
http://www.selleckchem.com/products/valproic-acid.html

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csChFnd80/01212113242D

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bentiromide

>  <Synonyms> (169)
N/A

>  <Target> (169)
Others

>  <Form> (169)
Free Base

>  <CAS> (169)
37106-97-1

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

$$$$
terfenadine.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (170)
2704

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C32H41NO2

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S4353

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terfenadine

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N/A

>  <Target> (170)
Others

>  <Form> (170)
Free Base

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

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

$$$$
Tasisulam (LY573636).cdx
csChFnd80/01212113242D

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Tasisulam (LY573636)

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LY573636

>  <Target> (171)
Caspase

>  <Form> (171)
Free Base

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

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

$$$$
RG2833 (RGFP109).cdx
csChFnd80/01212113242D

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C20H25N3O2

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RG2833 (RGFP109)

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N/A

>  <Target> (172)
HDAC

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Free Base

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

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

$$$$
Atglistatin.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (173)
2760

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C17H21N3O

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Atglistatin

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N/A

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Lipase

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

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

$$$$
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>  <Cat> (174)
S7438

>  <Name> (174)
ME0328

>  <Synonyms> (174)
N/A

>  <Target> (174)
PARP

>  <Form> (174)
Free Base

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

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

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/01212113242D

 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
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    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
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   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
   14.7409    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9533    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (175)
2763

>  <Formula> (175)
C17H30N2O5

>  <MolWeight> (175)
342.4305

>  <Cat> (175)
S7393

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

>  <Synonyms> (175)
E-64d

>  <Target> (175)
Cysteine Protease

>  <Form> (175)
Free Base

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

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

$$$$
LM-3267.cdx
csChFnd80/01212113242D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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> (176)
2783

>  <Formula> (176)
C19H23N3O3

>  <MolWeight> (176)
341.40422

>  <Cat> (176)
S7473

>  <Name> (176)
Nexturastat A

>  <Synonyms> (176)
N/A

>  <Target> (176)
Nexturastat A

>  <Form> (176)
Free Base

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

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

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/01212113242D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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 10  6  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (177)
2795

>  <Formula> (177)
C15H26N2O5

>  <MolWeight> (177)
314.37734

>  <Cat> (177)
S7392

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

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

>  <Target> (177)
Cysteine Protease

>  <Form> (177)
Free Base

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

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

$$$$
Z-FA-FMK.cdx
csChFnd80/01212113242D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (178)
2812

>  <Formula> (178)
C21H23FN2O4

>  <MolWeight> (178)
386.4167232

>  <Cat> (178)
S7391

>  <Name> (178)
Z-FA-FMK

>  <Synonyms> (178)
N/A

>  <Target> (178)
Cysteine Protease

>  <Form> (178)
Free Base

>  <CAS> (178)
197855-65-5

>  <URL> (178)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
ML323.cdx
csChFnd80/01212113242D

 29 32  0  0  0  0  0  0  0  0999 V2000
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1572414-83-5

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Serine Protease

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Free Base

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848141-11-7

>  <URL> (180)
http://www.selleckchem.com/products/avelestat-azd9668.html

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PF-04620110

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N/A

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Transferase

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Free Base

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1109276-89-2

>  <URL> (181)
http://www.selleckchem.com/products/pf-04620110.html

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Proteasome

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1401223-22-0

>  <URL> (182)
http://www.selleckchem.com/products/pi-1840.html

$$$$
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AEBSF HCl

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Serine Protease

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Hydrochloride

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30827-99-7

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

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   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (184)
2844

>  <Formula> (184)
C26H37N5O5

>  <MolWeight> (184)
499.60248

>  <Cat> (184)
S7434

>  <Name> (184)
TAPI-1

>  <Synonyms> (184)
N/A

>  <Target> (184)
Others

>  <Form> (184)
Free Base

>  <CAS> (184)
171235-71-5

>  <URL> (184)
http://www.selleckchem.com/products/tapi-1.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/01212113242D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (185)
2848

>  <Formula> (185)
C20H38N6O4R

>  <MolWeight> (185)
426.55352

>  <Cat> (185)
S7380

>  <Name> (185)
Leupeptin Hemisulfate

>  <Synonyms> (185)
N/A

>  <Target> (185)
Serine Protease

>  <Form> (185)
Free Base

>  <CAS> (185)
103476-89-7

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

$$$$
TMP269.cdx
csChFnd80/01212113242D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6277    4.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3625    4.3229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4104    6.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2333    7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638    9.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2715    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (186)
2850

>  <Formula> (186)
C25H21F3N4O3S

>  <MolWeight> (186)
514.5194496

>  <Cat> (186)
S7324

>  <Name> (186)
TMP269

>  <Synonyms> (186)
N/A

>  <Target> (186)
HDAC

>  <Form> (186)
Free Base

>  <CAS> (186)
1314890-29-3

>  <URL> (186)
http://www.selleckchem.com/products/tmp269.html

$$$$
Pepstatin A.cdx
csChFnd80/01212113242D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  6  0  0  0
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 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 23 28  1  0  0  0  0
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 23 30  1  1  0  0  0
 29 31  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
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 39 46  1  6  0  0  0
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 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (187)
2858

>  <Formula> (187)
C34H63N5O9

>  <MolWeight> (187)
685.89212

>  <Cat> (187)
S7381

>  <Name> (187)
Pepstatin A

>  <Synonyms> (187)
N/A

>  <Target> (187)
HIV Protease

>  <Form> (187)
Free Base

>  <CAS> (187)
26305-03-3

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

$$$$
SB-3CT.cdx
csChFnd80/01212113242D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6119    0.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (188)
2862

>  <Formula> (188)
C15H14O3S2

>  <MolWeight> (188)
306.39986

>  <Cat> (188)
S7430

>  <Name> (188)
SB-3CT

>  <Synonyms> (188)
N/A

>  <Target> (188)
MMP

>  <Form> (188)
Free Base

>  <CAS> (188)
292605-14-2

>  <URL> (188)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
PD 151746 .cdx
csChFnd80/01212113242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9688    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    6.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5957    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (189)
2867

>  <Formula> (189)
C11H8FNO2S

>  <MolWeight> (189)
237.2501232

>  <Cat> (189)
S7424

>  <Name> (189)
PD 151746

>  <Synonyms> (189)
N/A

>  <Target> (189)
Cysteine Protease

>  <Form> (189)
Free Base

>  <CAS> (189)
179461-52-0

>  <URL> (189)
http://www.selleckchem.com/products/pd-151746.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/01212113242D

 39 40  0  0  0  0  0  0  0  0999 V2000
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    0.8333    3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    4.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    5.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    6.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    7.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    5.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6759    6.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    4.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0900    4.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3652    4.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7784    4.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9165    3.6096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7788    2.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9209    1.3933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 16 20  1  0  0  0  0
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 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
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 28 22  1  6  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
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 33 28  1  0  0  0  0
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 29 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (190)
2871

>  <Formula> (190)
C23H34N3Na2O10P

>  <MolWeight> (190)
589.483461

>  <Cat> (190)
S7382

>  <Name> (190)
Phosphoramidon Disodium Salt

>  <Synonyms> (190)
N/A

>  <Target> (190)
Others

>  <Form> (190)
Disodium Salt

>  <CAS> (190)
164204-38-0

>  <URL> (190)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/01212113242D

 20 20  0  0  0  0  0  0  0  0999 V2000
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   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.4000    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
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  7  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (191)
2882

>  <Formula> (191)
C15H22N2O3

>  <MolWeight> (191)
278.34678

>  <Cat> (191)
S7595

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

>  <Synonyms> (191)
N/A

>  <Target> (191)
HDAC

>  <Form> (191)
Free Base

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

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

$$$$
Z-DEVD-FMK.cdx
csChFnd80/01212113242D

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    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
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 14 15  1  0  0  0  0
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 15  6  1  1  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
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 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> (192)
2892

>  <Formula> (192)
C31H42FN3O12

>  <MolWeight> (192)
667.6764832

>  <Cat> (192)
S7312

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

>  <Synonyms> (192)
Caspase-3 Inhibitor

>  <Target> (192)
Caspase

>  <Form> (192)
Free Base

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

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

$$$$
Tasquinimod .cdx
csChFnd80/01212113242D

 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
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    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> (193)
2898

>  <Formula> (193)
C20H17F3N2O4

>  <MolWeight> (193)
406.3551896

>  <Cat> (193)
S7617

>  <Name> (193)
Tasquinimod

>  <Synonyms> (193)
ABR-215050

>  <Target> (193)
HDAC

>  <Form> (193)
Free Base

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

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

$$$$
Anacardic Acid.cdx
csChFnd80/01212113242D

 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> (194)
2900

>  <Formula> (194)
C22H36O3

>  <MolWeight> (194)
348.51944

>  <Cat> (194)
S7582

>  <Name> (194)
Anacardic Acid

>  <Synonyms> (194)
6-pentadecylsalicylic Acid

>  <Target> (194)
Histone Acetyltransferase

>  <Form> (194)
Free Base

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

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

$$$$
MG 101.cdx
csChFnd80/01212113242D

 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
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 10 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (195)
2904

>  <Formula> (195)
C20H37N3O4

>  <MolWeight> (195)
383.52548

>  <Cat> (195)
S7386

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

>  <Synonyms> (195)
Calpain inhibitor-1

>  <Target> (195)
Cysteine Protease

>  <Form> (195)
Oxalate

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

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

$$$$
Splitomicin.cdx
csChFnd80/01212113242D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 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  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (196)
2905

>  <Formula> (196)
C13H10O2

>  <MolWeight> (196)
198.2173

>  <Cat> (196)
S7593

>  <Name> (196)
Splitomicin

>  <Synonyms> (196)
N/A

>  <Target> (196)
Sirtuin

>  <Form> (196)
Free Base

>  <CAS> (196)
1384339

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

$$$$
GSK650394.cdx
csChFnd80/01212113242D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9977    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    4.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9595    6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5671    7.0567    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
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  4  7  1  0  0  0  0
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  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (197)
2913

>  <Formula> (197)
C25H22N2O2

>  <MolWeight> (197)
382.45438

>  <Cat> (197)
S7209

>  <Name> (197)
GSK650394

>  <Synonyms> (197)
N/A

>  <Target> (197)
Others

>  <Form> (197)
Free Base

>  <CAS> (197)
890842-28-1

>  <URL> (197)
http://www.selleckchem.com/products/gsk650394.html

$$$$
Heparin sodium.cdx
csChFnd80/01212113242D

 85 87  0  0  0  0  0  0  0  0999 V2000
    2.6214    4.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0218    3.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3219    4.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    4.3476    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2691    4.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    6.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    8.3600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    9.7600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6675    8.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    8.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    2.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481    1.5024    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    7.3741    3.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741    5.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7741    3.8522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1284    4.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4745    3.8522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7746    5.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4202    4.7099    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0741    2.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    7.3223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0725    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8268    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392    4.9145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7392    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0936    4.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4397    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7398    4.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3853    4.5598    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0392    2.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292    1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6869    2.8520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   14.3954    6.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0431    7.3121    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559    2.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8183    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7919    4.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7819    5.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4819    3.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.4503    0.8680    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.1162    1.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8114    2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3948    4.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6072    5.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3072    4.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6615    4.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0076    4.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3077    5.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9533    4.8872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.0948    3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0239    3.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6615    1.6797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.3139    1.3186    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.6480    0.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6750    2.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2533    6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2533    7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2633    8.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2734    9.4796    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   24.0509    7.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3599    4.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5227    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   30.9167    4.2102    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  1  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  6  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  2  0  0  0  0
 11 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  6  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 33 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  1  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 60 63  2  0  0  0  0
 52 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  1  0  0  0
 67 66  1  1  0  0  0
 68 67  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 65  1  0  0  0  0
 66 71  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  2  0  0  0  0
 73 76  2  0  0  0  0
 70 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  2  0  0  0  0
 79 82  2  0  0  0  0
 68 83  1  0  0  0  0
A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (198)
2917

>  <Formula> (198)
C33H47N3O39R4S6-8

>  <MolWeight> (198)
1302.11298

>  <Cat> (198)
S1346

>  <Name> (198)
Heparin sodium

>  <Synonyms> (198)
N/A

>  <Target> (198)
Others

>  <Form> (198)
Sodium salt

>  <CAS> (198)
2608411

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

$$$$
PJ34.cdx
csChFnd80/01212113242D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
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 10 15  2  0  0  0  0
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 18 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (199)
2923

>  <Formula> (199)
C17H18ClN3O2

>  <MolWeight> (199)
331.79672

>  <Cat> (199)
S7300

>  <Name> (199)
PJ34 hcl

>  <Synonyms> (199)
N/A

>  <Target> (199)
PARP

>  <Form> (199)
Hydrochloride

>  <CAS> (199)
344458-15-7

>  <URL> (199)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
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1256388-51-8

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910462-43-0

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
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Lipase

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1515856-92-4

>  <URL> (205)
http://www.selleckchem.com/products/xen445.html

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117591-20-5

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csChFnd80/01212113242D

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M  END
>  <Mol_ID> (213)
3070

>  <Formula> (213)
C39H52N4O6

>  <MolWeight> (213)
672.85338

>  <Cat> (213)
S7673

>  <Name> (213)
L-685,458

>  <Synonyms> (213)
N/A

>  <Target> (213)
Gamma-secretase

>  <Form> (213)
Free Base

>  <CAS> (213)
292632-98-5

>  <URL> (213)
http://www.selleckchem.com/products/l-685-458.html

$$$$
NVP-TNKS656.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (214)
3105

>  <Formula> (214)
C27H34N4O5

>  <MolWeight> (214)
494.58266

>  <Cat> (214)
S7238

>  <Name> (214)
NVP-TNKS656

>  <Synonyms> (214)
N/A

>  <Target> (214)
PARP

>  <Form> (214)
Free Base

>  <CAS> (214)
1419949-20-4

>  <URL> (214)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/01212113242D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (215)
3118

>  <Formula> (215)
C21H28FN3O7

>  <MolWeight> (215)
453.4613232

>  <Cat> (215)
S8102

>  <Name> (215)
Z-VAD(OH)-FMK

>  <Synonyms> (215)
N/A

>  <Target> (215)
Caspase

>  <Form> (215)
Free Base

>  <CAS> (215)
161401-82-7

>  <URL> (215)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Q-VD-OPh.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (216)
3126

>  <Formula> (216)
C26H25F2N3O6

>  <MolWeight> (216)
513.4900064

>  <Cat> (216)
S7311

>  <Name> (216)
Q-VD-Oph

>  <Synonyms> (216)
N/A

>  <Target> (216)
Caspase

>  <Form> (216)
Free Base

>  <CAS> (216)
1135695-98-5

>  <URL> (216)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/01212113242D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (217)
3189

>  <Formula> (217)
C20H22N2O7S

>  <MolWeight> (217)
434.46288

>  <Cat> (217)
S8136

>  <Name> (217)
Sivelestat (ONO-5046)

>  <Synonyms> (217)
ONO5046, LY544349, EI546

>  <Target> (217)
Serine Protease

>  <Form> (217)
Free Base

>  <CAS> (217)
127373-66-4

>  <URL> (217)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
FPS-ZM1.cdx
csChFnd80/01212113242D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (218)
3190

>  <Formula> (218)
C20H22ClNO

>  <MolWeight> (218)
327.84778

>  <Cat> (218)
S8185

>  <Name> (218)
FPS-ZM1

>  <Synonyms> (218)
N/A

>  <Target> (218)
Others

>  <Form> (218)
Free Base

>  <CAS> (218)
945714-67-0

>  <URL> (218)
http://www.selleckchem.com/products/fps-zm1.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (219)
3236

>  <Formula> (219)
C26H27F4N3O7

>  <MolWeight> (219)
569.5020928

>  <Cat> (219)
S7775

>  <Name> (219)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (219)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (219)
Caspase

>  <Form> (219)
Free Base

>  <CAS> (219)
254750-02-2

>  <URL> (219)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/01212113242D

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    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (220)
3239

>  <Formula> (220)
C26H28N4O4S

>  <MolWeight> (220)
492.58992

>  <Cat> (220)
S7625

>  <Name> (220)
MK-4827(Niraparib) tosylate

>  <Synonyms> (220)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (220)
PARP

>  <Form> (220)
4-?methylbenzen

>  <CAS> (220)
1038915-73-9

>  <URL> (220)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
Epoxomicin.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (221)
3250

>  <Formula> (221)
C28H50N4O7

>  <MolWeight> (221)
554.7192

>  <Cat> (221)
S7038

>  <Name> (221)
Epoxomicin (BU-4061T)

>  <Synonyms> (221)
N/A

>  <Target> (221)
Proteasome

>  <Form> (221)
Free Base

>  <CAS> (221)
134381-21-8

>  <URL> (221)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/01212113242D

  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> (222)
3251

>  <Formula> (222)
R

>  <Cat> (222)
S7377

>  <Name> (222)
Aprotinin

>  <Synonyms> (222)
N/A

>  <Target> (222)
Serine Protease

>  <CAS> (222)
9087-70-1

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

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/01212113242D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (223)
3252

>  <Formula> (223)
C19H18F5N5O5S

>  <MolWeight> (223)
523.433736

>  <Cat> (223)
S8173

>  <Name> (223)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (223)
MK-8931

>  <Target> (223)
BACE

>  <Form> (223)
Trifluoroacetat

>  <CAS> (223)
1286770-55-5(free base)

>  <URL> (223)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
Shikonin.cdx
csChFnd80/01212113242D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
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 10  9  1  0  0  0  0
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  3 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (224)
3269

>  <Formula> (224)
C16H16O5

>  <MolWeight> (224)
288.29524

>  <Cat> (224)
S8279

>  <Name> (224)
Shikonin

>  <Synonyms> (224)
N/A

>  <Target> (224)
Others

>  <Form> (224)
Free Base

>  <CAS> (224)
517-89-5

>  <URL> (224)
http://www.selleckchem.com/products/shikonin.html

$$$$
BGP-15.cdx
csChFnd80/01212113242D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (225)
3318

>  <Formula> (225)
C14H24Cl2N4O2

>  <MolWeight> (225)
351.27196

>  <Cat> (225)
S8370

>  <Name> (225)
BGP-15 2HCl

>  <Synonyms> (225)
N/A

>  <Target> (225)
PARP

>  <Form> (225)
dihydrochloride

>  <CAS> (225)
66611-37-8

>  <URL> (225)
http://www.selleckchem.com/products/bgp-15.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (226)
3325

>  <Formula> (226)
C19H31N3O6

>  <MolWeight> (226)
397.46594

>  <Cat> (226)
S7420

>  <Name> (226)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (226)
Cathepsin B Inhibitor IV

>  <Target> (226)
Cysteine Protease

>  <Form> (226)
Free Base

>  <CAS> (226)
147859-80-1

>  <URL> (226)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (227)
3344

>  <Formula> (227)
C26H28N4O

>  <MolWeight> (227)
412.52672

>  <Cat> (227)
S8193

>  <Synonyms> (227)
N/A

>  <Target> (227)
BACE

>  <Form> (227)
Free Base

>  <CAS> (227)
1383982-64-6

>  <URL> (227)
http://www.selleckchem.com/products/azd3293-ly3314814.html

$$$$
LY3039478.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (228)
3352

>  <Formula> (228)
C22H23F3N4O4

>  <MolWeight> (228)
464.4376296

>  <Cat> (228)
S7169

>  <Name> (228)
LY3039478

>  <Synonyms> (228)
N/A

>  <Target> (228)
Gamma-secretase

>  <Form> (228)
Free Base

>  <CAS> (228)
1421438-81-4

>  <URL> (228)
http://www.selleckchem.com/products/ly3039478.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (229)
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C14H17Cl2N5O4S

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>  <Cat> (229)
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>  <Name> (229)
UK-371804 HCl

>  <Synonyms> (229)
UK-371804 HCl

>  <Target> (229)
Serine Protease

>  <Form> (229)
hydrochloride

>  <CAS> (229)
256476-36-5

>  <URL> (229)
http://www.selleckchem.com/products/uk-371804-hcl.html

$$$$
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3393

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Citarinostat (ACY-241)

>  <Synonyms> (230)
HDAC-IN-2

>  <Target> (230)
HDAC

>  <Form> (230)
Free Base

>  <CAS> (230)
1316215-12-9

>  <URL> (230)
http://www.selleckchem.com/products/citarinostat-acy-241.html

$$$$
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C18H15N5O

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E7449

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N/A

>  <Target> (231)
PARP

>  <Form> (231)
Free Base

>  <CAS> (231)
1140964-99-3

>  <URL> (231)
http://www.selleckchem.com/products/e7449.html

$$$$
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>  <CAS> (232)
1262417-51-5

>  <URL> (232)
http://www.selleckchem.com/products/nms-p118.html

$$$$
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DUB

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free base

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1431280-51-1

>  <URL> (233)
http://www.selleckchem.com/products/vlx1570.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/01212113242D

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Ac-DEVD-CHO

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

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Caspase

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free base

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169332-60-9

>  <URL> (234)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/01212113242D

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Verubecestat (MK-8931)

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N/A

>  <Target> (235)
BACE2 ,BACE1

>  <Form> (235)
free base

>  <CAS> (235)
1286770-55-5

>  <URL> (235)
http://www.selleckchem.com/products/verubecestat.html

$$$$
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csChFnd80/01212113242D

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DPP-4

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free base
free base

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1226781-44-7

>  <URL> (236)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
TMP195.cdx
csChFnd80/01212113242D

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TFMO 2

>  <Target> (237)
HDAC9,HDAC7,HDAC4,HDAC5

>  <Form> (237)
free base

>  <CAS> (237)
1314891-22-9

>  <URL> (237)
http://www.selleckchem.com/products/tmp195.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (238)
3478

>  <Formula> (238)
C22H19FN4O2

>  <MolWeight> (238)
390.4102632

>  <Cat> (238)
S8567

>  <Name> (238)
Tucidinostat (Chidamide)

>  <Synonyms> (238)
HBI-8000, CS-055

>  <Target> (238)
HDAC3,HDAC10,HDAC1,HDAC2 

>  <Form> (238)
free base

>  <CAS> (238)
743420-02-2

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

$$$$
R-IMPP.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (239)
3483

>  <Formula> (239)
C24H27N3O2

>  <MolWeight> (239)
389.49008

>  <Cat> (239)
S8420

>  <Name> (239)
R-IMPP

>  <Synonyms> (239)
N/A

>  <Target> (239)
PCSK9 

>  <Form> (239)
free base

>  <CAS> (239)
no cas

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

$$$$
ACY-738.cdx
csChFnd80/01212113242D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (240)
3509

>  <Formula> (240)
C14H14N4O2

>  <MolWeight> (240)
270.28656

>  <Cat> (240)
S8648

>  <Name> (240)
ACY-738

>  <Synonyms> (240)
N/A

>  <Target> (240)
HDAC6

>  <Form> (240)
free base

>  <CAS> (240)
1375465-91-0

>  <URL> (240)
http://www.selleckchem.com/products/acy-738.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (241)
3571

>  <Formula> (241)
C6H6O4

>  <MolWeight> (241)
142.10944

>  <Cat> (241)
S5174

>  <Name> (241)
Kojic acid

>  <Synonyms> (241)
N/A

>  <Target> (241)
Tyrosinase

>  <Form> (241)
free base

>  <CAS> (241)
501-30-4

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

$$$$
S5159 Doxycycline.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (242)
3597

>  <Formula> (242)
C22H24N2O8

>  <MolWeight> (242)
444.43456

>  <Cat> (242)
S5159

>  <Name> (242)
Doxycycline

>  <Synonyms> (242)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (242)
Antifection

>  <Form> (242)
free base

>  <CAS> (242)
564-25-0

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

$$$$
NGP 555.cdx
csChFnd80/01212113242D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
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 18  9  2  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (243)
3600

>  <Formula> (243)
C23H23FN4S

>  <MolWeight> (243)
406.5189232

>  <Cat> (243)
S8603

>  <Name> (243)
NGP 555

>  <Synonyms> (243)
N/A

>  <Target> (243)
¦Ã-secretase

>  <Form> (243)
free base

>  <CAS> (243)
1304630-27-0

>  <URL> (243)
http://www.selleckchem.com/products/npg-555.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/01212113242D

 29 30  0  0  0  0  0  0  0  0999 V2000
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    7.2702    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
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  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
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 11  7  2  0  0  0  0
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 13 10  1  0  0  0  0
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M  END
>  <Mol_ID> (244)
3602

>  <Formula> (244)
C25H39NO3

>  <MolWeight> (244)
401.58206

>  <Cat> (244)
S4930

>  <Name> (244)
Cetilistat

>  <Synonyms> (244)
ATL962

>  <Target> (244)
pancreatic lipase

>  <Form> (244)
free base

>  <CAS> (244)
282526-98-1

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

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (245)
3646

>  <Formula> (245)
C40H52Cl2N8O6

>  <MolWeight> (245)
811.79688

>  <Cat> (245)
S5062

>  <Name> (245)
Daclatasvir Digydrochloride

>  <Synonyms> (245)
N/A

>  <Target> (245)
HCV Protease

>  <Form> (245)
dihydrochloride 

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

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

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/01212113242D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (246)
3648

>  <Formula> (246)
C23H38N6O6S

>  <MolWeight> (246)
526.64942

>  <Cat> (246)
S5074

>  <Name> (246)
Argatroban Monohydrate

>  <Synonyms> (246)
Argatroban hydrate, Argipidine

>  <Target> (246)
Thrombin

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

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

$$$$
S5079 Sitagliptin.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (247)
3651

>  <Formula> (247)
C16H15F6N5O

>  <MolWeight> (247)
407.3136192

>  <Cat> (247)
S5079

>  <Name> (247)
Sitagliptin

>  <Synonyms> (247)
MK-0431

>  <Target> (247)
DPP-4

>  <Form> (247)
free base

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

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

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/01212113242D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (248)
3711

>  <Formula> (248)
C10H13FN2O5

>  <MolWeight> (248)
260.2190232

>  <Cat> (248)
S5307

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

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

>  <Target> (248)
HCV Protease

>  <Form> (248)
free base

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

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

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/01212113242D

 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (249)
3712

>  <Formula> (249)
C50H67N7O8

>  <MolWeight> (249)
894.10908

>  <Cat> (249)
S5403

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

>  <Synonyms> (249)
N/A

>  <Target> (249)
HCV Protease

>  <Form> (249)
free base

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

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

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/01212113242D

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>  <Mol_ID> (250)
3713

>  <Formula> (250)
C40H43N7O7S

>  <MolWeight> (250)
765.87712

>  <Cat> (250)
S5404

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

>  <Synonyms> (250)
N/A

>  <Target> (250)
HCV Protease

>  <Form> (250)
free base

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

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

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/01212113242D

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>  <Mol_ID> (251)
3747

>  <Formula> (251)
C26H27N3O5S

>  <MolWeight> (251)
493.57468

>  <Cat> (251)
S5402

>  <Synonyms> (251)
N/A

>  <Target> (251)
HCV Protease

>  <Form> (251)
free base

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

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

$$$$
S5250 Darunavir.cdx
csChFnd80/01212113242D

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 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (252)
3773

>  <Formula> (252)
C27H37N3O7S

>  <MolWeight> (252)
547.66358

>  <Cat> (252)
S5250

>  <Name> (252)
Darunavir

>  <Synonyms> (252)
TMC114

>  <Target> (252)
HIV Protease

>  <Form> (252)
free base

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

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

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/01212113242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (253)
3910

>  <Formula> (253)
C12H9ClO2S

>  <MolWeight> (253)
252.71666

>  <Cat> (253)
S5438

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

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

>  <Target> (253)
HDAC

>  <Form> (253)
free base

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

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

$$$$
S5465 Morroniside.cdx
csChFnd80/01212113242D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14  7  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (254)
3930

>  <Formula> (254)
C17H26O11

>  <MolWeight> (254)
406.38174

>  <Cat> (254)
S5465

>  <Name> (254)
Morroniside

>  <Synonyms> (254)
N/A

>  <Target> (254)
Others

>  <Form> (254)
free base

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

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

$$$$
S5543 1, 10-Phenanthroline monohydrate.cdx
csChFnd80/01212113242D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7963    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (255)
3961

>  <Formula> (255)
C12H10N2O

>  <MolWeight> (255)
198.2206

>  <Cat> (255)
S5543

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

>  <Synonyms> (255)
Phenanthroline monohydrate

>  <Target> (255)
Others

>  <Form> (255)
hydrate 

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

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

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/01212113242D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (256)
3986

>  <Formula> (256)
C7H4O6

>  <MolWeight> (256)
184.10306

>  <Cat> (256)
S5579

>  <Name> (256)
Chelidonic acid

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

>  <Target> (256)
Immunology & Inflammation related

>  <Form> (256)
free base

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

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

$$$$
S5584 Citronellol.cdx
csChFnd80/01212113242D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (257)
3990

>  <Formula> (257)
C10H20O

>  <MolWeight> (257)
156.2652

>  <Cat> (257)
S5584

>  <Name> (257)
Citronellol

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

>  <Target> (257)
Others

>  <Form> (257)
free base

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

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

$$$$
S5388 Betrixaban.cdx
csChFnd80/01212113242D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    4.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    2.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1319    4.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3448    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    7.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3442    6.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9844    7.0046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
>  <Mol_ID> (258)
4042

>  <Formula> (258)
C23H22ClN5O3

>  <MolWeight> (258)
451.90548

>  <Cat> (258)
S5388

>  <Name> (258)
Betrixaban

>  <Synonyms> (258)
PRT054021

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

>  <Form> (258)
free base

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

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

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (259)
4043

>  <Formula> (259)
C27H26ClN5O7

>  <MolWeight> (259)
567.97764

>  <Cat> (259)
S5389

>  <Name> (259)
Betrixaban maleate

>  <Synonyms> (259)
N/A

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

>  <Form> (259)
maleate

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

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

$$$$
S5394 Tizoxanide.cdx
csChFnd80/01212113242D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (260)
4056

>  <Formula> (260)
C10H7N3O4S

>  <MolWeight> (260)
265.24528

>  <Cat> (260)
S5394

>  <Name> (260)
 Tizoxanide

>  <Target> (260)
HCV Protease

>  <Form> (260)
free base

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

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

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/01212113242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (261)
4084

>  <Formula> (261)
C9H10O5

>  <MolWeight> (261)
198.1727

>  <Cat> (261)
S5550

>  <Name> (261)
Ethyl gallate

>  <Synonyms> (261)
N/A

>  <Target> (261)
NF-¦ÊB

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

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

$$$$
Edoxaban.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (262)
4102

>  <Formula> (262)
C31H40ClN7O8S2

>  <MolWeight> (262)
738.2744

>  <Cat> (262)
S7280

>  <Name> (262)
Edoxaban

>  <Synonyms> (262)
DU-176b

>  <Target> (262)
Factor Xa

>  <Form> (262)
Tosylate hydrate

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

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

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/01212113242D

 11 12  0  0  0  0  0  0  0  0999 V2000
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    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0758    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
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M  END
>  <Mol_ID> (263)
4114

>  <Formula> (263)
C8H6N2O

>  <MolWeight> (263)
146.14604

>  <Cat> (263)
S9360

>  <Name> (263)
4-Hydroxyquinazoline

>  <Form> (263)
free base

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

$$$$

csChFnd80/01212113242D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   10.1651    3.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 17 14  1  0  0  0  0
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 18 23  1  0  0  0  0
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 27 28  2  0  0  0  0
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 30 31  2  0  0  0  0
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 38 33  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  2  0  0  0  0
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M  END
>  <Mol_ID> (264)
4144

>  <Formula> (264)
C32H40O8

>  <MolWeight> (264)
552.6552

>  <Cat> (264)
S9410

>  <Name> (264)
Euphorbia factor L1

>  <CAS> (264)
76376-43-7

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/01212113242D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
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  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
 18  3  1  0  0  0  0
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 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
 19  6  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  2  0  0  0  0
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 22 13  1  0  0  0  0
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M  END
>  <Mol_ID> (265)
4153

>  <Formula> (265)
C20H20O8

>  <MolWeight> (265)
388.368

>  <Cat> (265)
S9421

>  <Name> (265)
Demethylnobiletin

>  <Form> (265)
free base

>  <CAS> (265)
2174-59-6

$$$$

csChFnd80/01212113242D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (266)
4241

>  <Formula> (266)
C16H11Cl2FO2

>  <MolWeight> (266)
325.1617432

>  <Cat> (266)
S7323

>  <Name> (266)
CHF 5074

>  <Synonyms> (266)
N/A

>  <Target> (266)
Gamma-secretase

>  <Form> (266)
Free Base

>  <CAS> (266)
749269-83-8

>  <URL> (266)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/01212113242D

 22 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (267)
4248

>  <Formula> (267)
C16H15FN4O

>  <MolWeight> (267)
298.3149032

>  <Cat> (267)
S8592

>  <Name> (267)
Pamiparib (BGB-290)

>  <Synonyms> (267)
N/A

>  <Target> (267)
PARP

>  <Form> (267)
Free Base

>  <CAS> (267)
1446261-44-4

>  <URL> (267)
http://www.selleckchem.com/products/bgb-290.html

$$$$
S9052 Auraptene.cdx
csChFnd80/01212113242D

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495-02-3

$$$$
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Mulberroside A

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free base

>  <CAS> (269)
102841-42-9

$$$$
S9089 Magnoflorine.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (270)
4334

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342.40886

>  <Cat> (270)
S9089

>  <Name> (270)
Magnoflorine

>  <Form> (270)
free base

>  <CAS> (270)
88273

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/01212113242D

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free base

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26575-95-1

$$$$
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480-19-3

$$$$
S9162 Rubimaillin.cdx
csChFnd80/01212113242D

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55481-88-4

$$$$
S9276 Alisol B.cdx
csChFnd80/01212113242D

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>  <Formula> (274)
C30H48O4

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Alisol B

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free base

>  <CAS> (274)
18649-93-9

$$$$
S9284 Aloesin.cdx
csChFnd80/01212113242D

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>  <Name> (275)
Aloesin

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free base

>  <CAS> (275)
30861-27-9

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/01212113242D

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4-Butylresorcinol

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Tyrosinase

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18979-61-8

>  <URL> (276)
http://selleckchem.com/products/.html

$$$$
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csChFnd80/01212113242D

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M  END
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4606

>  <Formula> (277)
C36H62O8

>  <MolWeight> (277)
622.87268

>  <Cat> (277)
S9036

>  <Name> (277)
(20R)Ginsenoside Rh2

>  <Form> (277)
free base

>  <CAS> (277)
112246-15-8

$$$$
S9010 Bevirimat.cdx
csChFnd80/01212113242D

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M  END
>  <Mol_ID> (278)
4610

>  <Formula> (278)
C36H56O6

>  <MolWeight> (278)
584.82624

>  <Cat> (278)
S9010

>  <Name> (278)
Bevirimat

>  <Form> (278)
free base

>  <CAS> (278)
174022-42-5

$$$$
S9018 Luteoloside.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (279)
4614

>  <Formula> (279)
C21H20O11

>  <MolWeight> (279)
448.3769

>  <Cat> (279)
S9018

>  <Name> (279)
Luteoloside

>  <Form> (279)
free base

>  <CAS> (279)
1268798

$$$$
S9376 Benzylacetone.cdx
csChFnd80/01212113242D

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>  <Mol_ID> (280)
4644

>  <Formula> (280)
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>  <MolWeight> (280)
148.20168

>  <Cat> (280)
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free base

>  <CAS> (280)
2550-26-7

$$$$
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csChFnd80/01212113242D

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>  <Name> (281)
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>  <Synonyms> (281)
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>  <Target> (281)
Immunology & Inflammation related

>  <Form> (281)
free base

>  <CAS> (281)
260264-93-5

>  <URL> (281)
http://selleckchem.com/products/gi254023x.html

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>  <Formula> (282)
C49H55N9O7

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>  <Cat> (282)
S5652

>  <Name> (282)
Elbasvir

>  <Synonyms> (282)
MK8742

>  <Target> (282)
HCV Protease

>  <Form> (282)
free base

>  <CAS> (282)
1370468-36-2

>  <URL> (282)
http://selleckchem.com/products/elbasvir.html

$$$$

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>  <Formula> (283)
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>  <MolWeight> (283)
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>  <Cat> (283)
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>  <Name> (283)
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>  <Synonyms> (283)
N/A

>  <Target> (283)
Others

>  <Form> (283)
Free Base

>  <CAS> (283)
315705-75-0

>  <URL> (283)
http://www.selleckchem.com/products/jnj0966.html

$$$$

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4770

>  <Formula> (284)
C38H46F4N6O9S

>  <MolWeight> (284)
838.8652528

>  <Cat> (284)
S5720

>  <Name> (284)
Glecaprevir

>  <Synonyms> (284)
N/A

>  <Target> (284)
HCV Protease

>  <Form> (284)
Free Base

>  <CAS> (284)
1365970-03-1

>  <URL> (284)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/01212113242D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (285)
4791

>  <Formula> (285)
C12H12N2

>  <MolWeight> (285)
184.23708

>  <Cat> (285)
S5752

>  <Name> (285)
Abametapir

>  <Synonyms> (285)
HA-44, BRN 0123183

>  <Target> (285)
Others

>  <Form> (285)
Free Base

>  <CAS> (285)
1762-34-1

>  <URL> (285)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/01212113242D

 19 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (286)
4859

>  <Formula> (286)
C15H16N2O2

>  <MolWeight> (286)
256.29974

>  <Cat> (286)
S8773

>  <Name> (286)
TH34

>  <Synonyms> (286)
N/A

>  <Target> (286)
HDAC

>  <Form> (286)
Free Base

>  <CAS> (286)
2196203-96-8

>  <URL> (286)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/01212113242D

 50 53  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (287)
4925

>  <Formula> (287)
C36H49N5O8S

>  <MolWeight> (287)
711.86796

>  <Cat> (287)
S9567

>  <Name> (287)
Indinavir Sulfate

>  <Synonyms> (287)
Crixivan, L-735524, MK-639

>  <Target> (287)
HIV Protease

>  <Form> (287)
Sulfate

>  <CAS> (287)
157810-81-6

>  <URL> (287)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/01212113242D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (288)
4979

>  <Formula> (288)
C10H10O2

>  <MolWeight> (288)
162.1852

>  <Cat> (288)
S6221

>  <Name> (288)
Methyl cinnamate

>  <Synonyms> (288)
N/A

>  <Target> (288)
Others

>  <Form> (288)
free base

>  <CAS> (288)
103-26-4

>  <URL> (288)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/01212113242D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (289)
5098

>  <Formula> (289)
C5H6O5

>  <MolWeight> (289)
146.09814

>  <Cat> (289)
S6237

>  <Name> (289)
2-Ketoglutaric acid

>  <Synonyms> (289)
alpha-ketoglutarate, alpha-ketoglutaric acid, 2-oxoglutaric acid

>  <Target> (289)
Others

>  <Form> (289)
free base

>  <CAS> (289)
328-50-7

>  <URL> (289)
http://www.selleck.cn/products/2-ketoglutaric-acid.html

$$$$

csChFnd80/01212113242D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0300    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8528    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2026    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1390    3.7412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6210    3.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0367    3.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4576    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    3.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4578    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (290)
5196

>  <Formula> (290)
C25H26N8O2S2

>  <MolWeight> (290)
534.65634

>  <Cat> (290)
S8778

>  <Name> (290)
UPGL00004

>  <Synonyms> (290)
N/A

>  <Target> (290)
Glutaminase

>  <Form> (290)
free base

>  <CAS> (290)
1890169-95-5

>  <URL> (290)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/01212113242D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (291)
5244

>  <Formula> (291)
C21H19ClNO4+

>  <MolWeight> (291)
384.83286

>  <Cat> (291)
S1292

>  <Name> (291)
Chelerythrine Chloride

>  <Synonyms> (291)
N/A

>  <Target> (291)
PKC

>  <Form> (291)
Chloride

>  <CAS> (291)
3895-92-9

>  <URL> (291)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/01212113242D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (292)
5317

>  <Formula> (292)
C21H20N4O

>  <MolWeight> (292)
344.4097

>  <Cat> (292)
S6417

>  <Name> (292)
GK921

>  <Synonyms> (292)
N/A

>  <Target> (292)
Glutaminase

>  <Form> (292)
Free Base

>  <CAS> (292)
1025015-40-0

>  <URL> (292)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/01212113242D

 31 36  0  0  0  0  0  0  0  0999 V2000
    3.7508    2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (293)
6662

>  <Formula> (293)
C25H25N3O2S

>  <MolWeight> (293)
431.5499

>  <Cat> (293)
S6501

>  <Name> (293)
NVP 231

>  <Synonyms> (293)
N/A

>  <Target> (293)
Others

>  <Form> (293)
free base

>  <CAS> (293)
362003-83-6

>  <URL> (293)
http://www.selleck.cn/products/nvp-231.html

$$$$

csChFnd80/01212113242D

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M  END
>  <Mol_ID> (294)
6767

>  <Formula> (294)
C25H34CaN3O9PS

>  <MolWeight> (294)
623.668921

>  <Cat> (294)
S6581

>  <Name> (294)
Fosamprenavir calcium salt

>  <Synonyms> (294)
N/A

>  <Target> (294)
HIV Protease

>  <Form> (294)
Calcium salt

>  <CAS> (294)
226700-81-8

>  <URL> (294)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/01212113242D

 35 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (295)
6785

>  <Formula> (295)
C24H23N7O4

>  <MolWeight> (295)
473.48392

>  <Cat> (295)
S6625

>  <Name> (295)
Temsavir (BMS-626529)

>  <Synonyms> (295)
N/A

>  <Target> (295)
HIV Protease

>  <Form> (295)
Free Base

>  <CAS> (295)
701213-36-7

>  <URL> (295)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/01212113242D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (296)
6807

>  <Formula> (296)
C11H9N3S

>  <MolWeight> (296)
215.27426

>  <Cat> (296)
S6716

>  <Name> (296)
NSC 185058

>  <Synonyms> (296)
N/A

>  <Target> (296)
Autophagy

>  <Form> (296)
Free Base

>  <CAS> (296)
39122-38-8

>  <URL> (296)
http://www.selleck.cn/products/nsc-185058.html

$$$$

csChFnd80/01212113242D

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 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (297)
6842

>  <Formula> (297)
C10H23BN2O6S

>  <MolWeight> (297)
310.17542

>  <Cat> (297)
S8455

>  <Name> (297)
Talabostat (Val-boroPro, PT-100)

>  <Synonyms> (297)
BXCL701, L-valinyl-L-boroproline

>  <Target> (297)
DPP-4

>  <Form> (297)
Free Base

>  <CAS> (297)
150080-09-4

>  <URL> (297)
http://www.selleck.cn/products/talabostat.html

$$$$

csChFnd80/01212113242D

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    6.1064    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9646    6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (298)
6917

>  <Formula> (298)
C17H16BrF4NO2

>  <MolWeight> (298)
422.2120528

>  <Cat> (298)
S8904

>  <Name> (298)
USP25/28 inhibitor AZ1

>  <Synonyms> (298)
N/A

>  <Target> (298)
DUB

>  <Form> (298)
Free Base

>  <CAS> (298)
2165322-94-9

>  <URL> (298)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

$$$$

csChFnd80/01212113242D

 14 16  0  0  0  0  0  0  0  0999 V2000
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  1 14  2  0  0  0  0
  2 11  2  0  0  0  0
M  END
>  <Mol_ID> (299)
7028

>  <Formula> (299)
C12H8N2

>  <MolWeight> (299)
180.20532

>  <Cat> (299)
S6830

>  <Name> (299)
o-Phenanthroline

>  <Synonyms> (299)
1,10-Phenanthroline, phen

>  <Target> (299)
MMP

>  <Form> (299)
Free Base

>  <CAS> (299)
66-71-7

>  <URL> (299)
http://www.selleckchem.com/products/o-phenanthroline.html

$$$$

csChFnd80/01212113242D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 28  1  0  0  0  0
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 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (300)
7042

>  <Formula> (300)
C26H27N3O2

>  <MolWeight> (300)
413.51148

>  <Cat> (300)
S0118

>  <Name> (300)
SBC-1107326

>  <Synonyms> (300)
N/A

>  <Target> (300)
PCSK9

>  <Form> (300)
Free Base

>  <CAS> (300)
1629166-02-4

>  <URL> (300)
http://www.selleckchem.com/products/sbc-1107326.html

$$$$

csChFnd80/01212113242D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (301)
7071

>  <Formula> (301)
C16H17F2N3O3S

>  <MolWeight> (301)
369.3862864

>  <Cat> (301)
S0769

>  <Name> (301)
MMP-9-IN-1

>  <Synonyms> (301)
OUN87710

>  <Target> (301)
MMP

>  <Form> (301)
Free Base

>  <CAS> (301)
502887-71-0

>  <URL> (301)
http://www.selleckchem.com/products/mmp-9-in-1.html

$$$$

csChFnd80/01212113242D

 32 32  0  0  0  0  0  0  0  0999 V2000
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 16 18  1  0  0  0  0
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 21 28  1  0  0  0  0
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 11 30  1  0  0  0  0
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M  END
>  <Mol_ID> (302)
7113

>  <Formula> (302)
C22H29N3O7

>  <MolWeight> (302)
447.48156

>  <Cat> (302)
S8892

>  <Name> (302)
JHU395

>  <Synonyms> (302)
N/A

>  <Target> (302)
Others

>  <Form> (302)
Free Base

>  <CAS> (302)
2079938-92-2

>  <URL> (302)
http://www.selleckchem.com/products/jhu395.html

$$$$

csChFnd80/01212113242D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (303)
7122

>  <Formula> (303)
C16H10ClF3N2O

>  <MolWeight> (303)
338.7116096

>  <Cat> (303)
S0076

>  <Name> (303)
ABX464

>  <Target> (303)
Anti-infection

>  <Form> (303)
free base

>  <CAS> (303)
1258453-75-6

>  <URL> (303)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/01212113242D

 34 34  0  0  0  0  0  0  0  0999 V2000
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 10 27  2  0  0  0  0
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 11 20  1  0  0  0  0
 16 12  1  1  0  0  0
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 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (304)
7168

>  <Formula> (304)
C21H30N3NaO8S

>  <MolWeight> (304)
507.53297

>  <Cat> (304)
S0475

>  <Name> (304)
GC376

>  <Target> (304)
3C-Like Protease

>  <Form> (304)
free base

>  <CAS> (304)
1416992-39-6

>  <URL> (304)
http://www.selleckchem.com/products/gc376-sodium.html

$$$$

csChFnd80/01212113242D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  0  0  0  0
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M  END
>  <Mol_ID> (305)
7179

>  <Formula> (305)
C23H40N2O3

>  <MolWeight> (305)
392.5753

>  <Cat> (305)
S0752

>  <Name> (305)
AUDA

>  <Target> (305)
Epoxide Hydrolase

>  <Form> (305)
free base

>  <CAS> (305)
479413-70-2

>  <URL> (305)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/01212113242D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (306)
7209

>  <Formula> (306)
C7H7NO2

>  <MolWeight> (306)
137.13598

>  <Cat> (306)
S3220

>  <Name> (306)
Trigonelline

>  <Target> (306)
Phospholipase (e.g. 

>  <Form> (306)
free base

>  <CAS> (306)
535-83-1

>  <URL> (306)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/01212113242D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 14 18  1  0  0  0  0
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 14 24  1  1  0  0  0
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 17 20  1  0  0  0  0
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 18 23  1  6  0  0  0
 21 25  1  0  0  0  0
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 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (307)
7212

>  <Formula> (307)
C26H34O6

>  <MolWeight> (307)
442.54456

>  <Cat> (307)
S3224

>  <Name> (307)
Cinobufagin

>  <Target> (307)
ATM/ATR

>  <Form> (307)
free base

>  <CAS> (307)
470-37-1

>  <URL> (307)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/01212113242D

 28 33  0  0  0  0  0  0  0  0999 V2000
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 24  2  1  1  0  0  0
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  4 28  2  0  0  0  0
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  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
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 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (308)
7220

>  <Formula> (308)
C24H32O4

>  <MolWeight> (308)
384.50848

>  <Cat> (308)
S3238

>  <Name> (308)
Resibufogenin

>  <Target> (308)
RIP kinase

>  <Form> (308)
free base

>  <CAS> (308)
465-39-4

>  <URL> (308)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/01212113242D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  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
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  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  3 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (309)
7229

>  <Formula> (309)
C20H23NO4

>  <MolWeight> (309)
341.40092

>  <Cat> (309)
S3249

>  <Name> (309)
Corypalmine

>  <Target> (309)
PREP

>  <Form> (309)
free base

>  <CAS> (309)
27313-86-6, 13063-54-2

>  <URL> (309)
http://www.selleckchem.com/products/corypalmine.html

$$$$

csChFnd80/01212113242D

 42 46  0  0  0  0  0  0  0  0999 V2000
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 28 31  1  0  0  0  0
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 33 34  1  0  0  0  0
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 36 39  1  1  0  0  0
 33 32  1  1  0  0  0
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 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (310)
7245

>  <Formula> (310)
C27H30O15

>  <MolWeight> (310)
594.5181

>  <Cat> (310)
S3267

>  <Name> (310)
Kaempferol-3-O-rutinoside

>  <Target> (310)
Apoptosis related

>  <Form> (310)
free base

>  <CAS> (310)
17650-84-9

>  <URL> (310)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/01212113242D

 30 35  0  0  0  0  0  0  0  0999 V2000
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 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
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 24 25  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (311)
7246

>  <Formula> (311)
C23H23NO6

>  <MolWeight> (311)
409.43182

>  <Cat> (311)
S3269

>  <Name> (311)
Acetylcorynoline

>  <Target> (311)
Anti-infection

>  <Form> (311)
free base

>  <CAS> (311)
18797-80-3

>  <URL> (311)
http://www.selleckchem.com/products/acetylcorynoline.html

$$$$

csChFnd80/01212113242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7791    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    7.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
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  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (312)
7252

>  <Formula> (312)
C12H16O4

>  <MolWeight> (312)
224.25304

>  <Cat> (312)
S3275

>  <Name> (312)
Senkyunolide I

>  <Target> (312)
ERK

>  <Form> (312)
free base

>  <CAS> (312)
94596-28-8

>  <URL> (312)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/01212113242D

 49 54  0  0  0  0  0  0  0  0999 V2000
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 29 25  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
 16 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  3 37  1  1  0  0  0
 17 38  1  1  0  0  0
 25 39  1  1  0  0  0
 26 40  1  1  0  0  0
 32 41  1  1  0  0  0
  2 42  1  6  0  0  0
  4 43  1  6  0  0  0
 15 44  1  6  0  0  0
 19 45  1  6  0  0  0
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 27 47  1  6  0  0  0
 31 48  1  6  0  0  0
 16 49  1  6  0  0  0
M  END
>  <Mol_ID> (313)
7262

>  <Formula> (313)
C36H58O10

>  <MolWeight> (313)
650.83972

>  <Cat> (313)
S3287

>  <Name> (313)
Rosamultin

>  <Target> (313)
HIV Protease

>  <Form> (313)
free base

>  <CAS> (313)
88515-58-6

>  <URL> (313)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/01212113242D

 45 51  0  0  0  0  0  0  0  0999 V2000
    1.6648    9.1239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13  7  1  0  0  0  0
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 26 27  1  0  0  0  0
  2 28  2  0  0  0  0
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 11 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  2  0  0  0  0
  4 34  1  6  0  0  0
 13 35  1  6  0  0  0
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M  END
>  <Mol_ID> (314)
7263

>  <Formula> (314)
C30H40O6

>  <MolWeight> (314)
496.635

>  <Cat> (314)
S3288

>  <Name> (314)
Absinthin

>  <Target> (314)
MMP

>  <Form> (314)
free base

>  <CAS> (314)
1362-42-1

>  <URL> (314)
http://www.selleckchem.com/products/absinthin.html

$$$$

csChFnd80/01212113242D

 37 39  0  0  0  0  0  0  0  0999 V2000
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 18 21  1  0  0  0  0
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 27 21  1  0  0  0  0
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 30 35  1  0  0  0  0
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M  END
>  <Mol_ID> (315)
7300

>  <Formula> (315)
C28H23Cl5N2O2

>  <MolWeight> (315)
596.75942

>  <Cat> (315)
S6851

>  <Name> (315)
RA-190

>  <Target> (315)
Proteasome

>  <Form> (315)
free base

>  <CAS> (315)
1617495-03-0

>  <URL> (315)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/01212113242D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   12.1282    4.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  9  2  0  0  0  0
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  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
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 10  5  1  0  0  0  0
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  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
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M  END
>  <Mol_ID> (316)
7326

>  <Formula> (316)
C22H26N2O4

>  <MolWeight> (316)
382.45284

>  <Cat> (316)
S7394

>  <Name> (316)
MDL-28170

>  <Target> (316)
Cysteine Protease

>  <Form> (316)
free base

>  <CAS> (316)
88191-84-8

>  <URL> (316)
http://www.selleckchem.com/products/mdl-28170.html

$$$$

csChFnd80/01212113242D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (317)
7334

>  <Formula> (317)
C6H9N3O3

>  <MolWeight> (317)
171.15396

>  <Cat> (317)
S8620

>  <Name> (317)
6-Diazo-5-oxo-L-norleucine

>  <Target> (317)
Glutaminase

>  <Form> (317)
free base

>  <CAS> (317)
157-03-9

>  <URL> (317)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/01212113242D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (318)
7337

>  <Formula> (318)
C18H18F2N2O4

>  <MolWeight> (318)
364.3433264

>  <Cat> (318)
S8824

>  <Name> (318)
EMD638683

>  <Target> (318)
Serine/threonin kina

>  <Form> (318)
free base

>  <CAS> (318)
1181770-72-8

>  <URL> (318)
http://www.selleckchem.com/products/emd638683.html

$$$$

csChFnd80/01212113242D

 18 20  0  0  0  0  0  0  0  0999 V2000
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7364

>  <Formula> (319)
C15H12O3

>  <MolWeight> (319)
240.25398

>  <Cat> (319)
S9634

>  <Name> (319)
Phenoxodiol (Haginin E)

>  <Target> (319)
Caspase

>  <Form> (319)
free base

>  <CAS> (319)
81267-65-4

>  <URL> (319)
http://www.selleckchem.com/products/phenoxodiol.html

$$$$

csChFnd80/01212113242D

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M  END
>  <Mol_ID> (320)
7366

>  <Formula> (320)
C57H65F5N10O8

>  <MolWeight> (320)
1113.180216

>  <Cat> (320)
S9641

>  <Name> (320)
Pibrentasvir (ABT-530)

>  <Target> (320)
HCV Protease

>  <Form> (320)
free base

>  <CAS> (320)
1353900-92-1

>  <URL> (320)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$

csChFnd80/01212113242D

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M  END
>  <Mol_ID> (321)
7448

>  <Formula> (321)
C30H48O6

>  <MolWeight> (321)
504.69852

>  <Cat> (321)
S9386

>  <Name> (321)
Polygalacic acid

>  <Synonyms> (321)
N/A

>  <Target> (321)
others

>  <Form> (321)
Free Base

>  <CAS> (321)
22338-71-2

>  <URL> (321)
https://www.selleckchem.com/products/polygalacic-acid.html

$$$$

csChFnd80/01212113242D

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M  END
>  <Mol_ID> (322)
7452

>  <Formula> (322)
C50H83NO21

>  <MolWeight> (322)
1034.18812

>  <Cat> (322)
S9444

>  <Name> (322)
Tomatine

>  <Synonyms> (322)
lycopersicin

>  <Target> (322)
Anti-infection

>  <Form> (322)
Free Base

>  <CAS> (322)
17406-45-0

>  <URL> (322)
https://www.selleckchem.com/products/tomatine.html

$$$$

csChFnd80/01212113242D

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M  END
>  <Mol_ID> (323)
7501

>  <Formula> (323)
C24H21N3O6S

>  <MolWeight> (323)
479.50504

>  <Cat> (323)
S0341

>  <Name> (323)
T-26c

>  <Synonyms> (323)
N/A

>  <Target> (323)
MMP

>  <Form> (323)
Free Base

>  <CAS> (323)
869296-13-9

>  <URL> (323)
https://www.selleckchem.com/products/t-26c.html

$$$$

csChFnd80/01212113242D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (324)
7503

>  <Formula> (324)
C16H11N3O3

>  <MolWeight> (324)
293.27684

>  <Cat> (324)
S0354

>  <Name> (324)
Alsterpaullone

>  <Synonyms> (324)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (324)
CDK. GSK-3. apoptosis related. Caspase

>  <Form> (324)
Free Base

>  <CAS> (324)
237430-03-4

>  <URL> (324)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/01212113242D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (325)
7504

>  <Formula> (325)
C22H26N4O3

>  <MolWeight> (325)
394.46684

>  <Cat> (325)
S0359

>  <Name> (325)
T863 (DGAT-3)

>  <Synonyms> (325)
N/A

>  <Target> (325)
Acyltransferase. Transferase.

>  <Form> (325)
Free Base

>  <CAS> (325)
701232-20-4

>  <URL> (325)
https://www.selleckchem.com/products/dgat-3.html

$$$$

csChFnd80/01212113242D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (326)
7544

>  <Formula> (326)
C18H16O5

>  <MolWeight> (326)
312.31664

>  <Cat> (326)
S0913

>  <Name> (326)
4',5,7-Trimethoxyflavone

>  <Synonyms> (326)
5,?7,?4'-Trimethoxyflavone, TMF

>  <Target> (326)
apoptosis related. Caspase. PARP.

>  <Form> (326)
Free Base

>  <CAS> (326)
5631-70-9

>  <URL> (326)
https://www.selleckchem.com/products/4-5-7-trimethoxyflavone.html

$$$$

csChFnd80/01212113242D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.7093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    6.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    3.3394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2417    1.9923    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6716    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    4.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    8.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
>  <Mol_ID> (327)
7590

>  <Formula> (327)
C13H20O3

>  <MolWeight> (327)
224.2961

>  <Cat> (327)
S3088

>  <Name> (327)
(¡À)-Methyl Jasmonate

>  <Synonyms> (327)
MeJA, Methyl jasmonate, Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)

>  <Target> (327)
Caspase

>  <Form> (327)
Free Base

>  <CAS> (327)
39924-52-2

>  <URL> (327)
https://www.selleckchem.com/products/methyl-jasmonate.html

$$$$
