ABT-888(Veliparib).cdx
csChFnd80/06272414332D

 18 20  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
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    8.1288    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
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 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 11  1  1  0  0  0
M  END
>  <Mol_ID> (1)
3

>  <Formula> (1)
C13H16N4O

>  <MolWeight> (1)
244.29234

>  <Cat> (1)
S1004

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

>  <Synonyms> (1)
NSC 737664

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

>  <Form> (1)
free base

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

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

$$$$
untitled.cdx
csChFnd80/06272414332D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    9.7079    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  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
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 14 15  1  0  0  0  0
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 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2)
8

>  <Formula> (2)
C19H25BN4O4

>  <MolWeight> (2)
384.2372

>  <Cat> (2)
S1013

>  <Name> (2)
Bortezomib (PS-341)

>  <Synonyms> (2)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (2)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (2)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/06272414332D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
  9 18  2  0  0  0  0
  3 19  1  0  0  0  0
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)
Apoptosis related,Caspase,E3 Ligase ,E3 ligase Ligand,TNF-alpha,VEGFR

>  <Form> (3)
free base

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

>  <URL> (3)
https://www.selleckchem.com/products/lenalidomide-s1029.html

$$$$
untitled.cdx
csChFnd80/06272414332D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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  2  0  0  0  0
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 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (4)
19

>  <Formula> (4)
C21H23N3O2

>  <MolWeight> (4)
349.42622

>  <Cat> (4)
S1030

>  <Name> (4)
Panobinostat (LBH589)

>  <Synonyms> (4)
NVP-LBH589

>  <Target> (4)
Apoptosis related,Autophagy,HDAC,HIV Protease

>  <Form> (4)
Free Base

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

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

$$$$
AR-42.cdx
csChFnd80/06272414332D

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

>  <Formula> (5)
C18H20N2O3

>  <MolWeight> (5)
312.363

>  <Cat> (5)
S2244

>  <Name> (5)
AR-42

>  <Synonyms> (5)
HDAC-42

>  <Target> (5)
HDAC

>  <Form> (5)
free base

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

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

$$$$
vorinostat.cdx
csChFnd80/06272414332D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (6)
31

>  <Formula> (6)
C14H20N2O3

>  <MolWeight> (6)
264.3202

>  <Cat> (6)
S1047

>  <Name> (6)
Vorinostat (SAHA)

>  <Synonyms> (6)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (6)
Autophagy,HDAC,HPV

>  <Form> (6)
free base

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

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

$$$$
untitled.cdx
csChFnd80/06272414332D

 28 30  0  0  0  0  0  0  0  0999 V2000
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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)

>  <Synonyms> (7)
SNDX-275

>  <Target> (7)
Apoptosis related,Autophagy,HDAC

>  <Form> (7)
free base

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

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

$$$$
AZD2281.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (8)
38

>  <Formula> (8)
C24H23FN4O3

>  <MolWeight> (8)
434.4628232

>  <Cat> (8)
S1060

>  <Name> (8)
Olaparib (AZD2281)

>  <Synonyms> (8)
Ku-0059436

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

>  <Form> (8)
free base

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

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

$$$$
untitled.cdx
csChFnd80/06272414332D

 22 23  0  0  0  0  0  0  0  0999 V2000
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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)
PXD101,NSC726630, PX-105684

>  <Target> (9)
Autophagy,HDAC

>  <Form> (9)
free base

>  <CAS> (9)
866323-14-0

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

$$$$
BSI-201.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (10)
53

>  <Formula> (10)
C7H5IN2O3

>  <MolWeight> (10)
292.03067

>  <Cat> (10)
S1087

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

>  <Synonyms> (10)
NSC-746045, IND-71677

>  <Target> (10)
PARP

>  <Form> (10)
free base

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

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

$$$$
untitled.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (11)
55

>  <Formula> (11)
C21H23N3O5

>  <MolWeight> (11)
397.42442

>  <Cat> (11)
S1090

>  <Name> (11)
Abexinostat (PCI-24781)

>  <Synonyms> (11)
CRA-024781

>  <Target> (11)
HDAC

>  <Form> (11)
free base

>  <CAS> (11)
783355-60-2

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

$$$$
LAQ824.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (12)
59

>  <Formula> (12)
C22H25N3O3

>  <MolWeight> (12)
379.4522

>  <Cat> (12)
S1095

>  <Name> (12)
Dacinostat (LAQ824)

>  <Synonyms> (12)
NVP-LAQ824

>  <Target> (12)
HDAC,p21

>  <Form> (12)
free base

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

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

$$$$

csChFnd80/06272414332D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
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 14  1  1  0  0  0  0
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 18 13  1  0  0  0  0
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 22 15  1  0  0  0  0
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 25 26  2  0  0  0  0
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 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (13)
60

>  <Formula> (13)
C19H21FN3O5P

>  <MolWeight> (13)
421.3593042

>  <Cat> (13)
S1098

>  <Name> (13)
Rucaparib (AG-014699) phosphate

>  <Synonyms> (13)
PF-01367338

>  <Target> (13)
PARP

>  <Form> (13)
Phosphate

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

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

$$$$
726169-73-9.cdx
csChFnd80/06272414332D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
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 18 23  2  0  0  0  0
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M  END
>  <Mol_ID> (14)
76

>  <Formula> (14)
C23H20N6O

>  <MolWeight> (14)
396.4445

>  <Cat> (14)
S1122

>  <Name> (14)
Mocetinostat (MGCD0103)

>  <Synonyms> (14)
MG0103

>  <Target> (14)
Apoptosis related,Autophagy,HDAC

>  <Form> (14)
free base

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

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

$$$$
ino-1001.cdx
csChFnd80/06272414332D

 10 10  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (15)
78

>  <Formula> (15)
C7H8N2O

>  <MolWeight> (15)
136.15122

>  <Cat> (15)
S1132

>  <Name> (15)
3-Aminobenzamide

>  <Synonyms> (15)
3-ABA , 3-amino Benzamide, 3-AB

>  <Target> (15)
Apoptosis related,PARP

>  <Form> (15)
free base

>  <CAS> (15)
3544-24-9

>  <URL> (15)
https://www.selleckchem.com/products/3-aminobenzamide.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/06272414332D

 51 56  0  0  0  0  0  0  0  0999 V2000
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    6.3452    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7734    5.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    6.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940    5.9339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1139    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583    4.6405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0463    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4642    4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    8.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 18 16  1  0  0  0  0
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 27 28  2  0  0  0  0
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 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
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 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
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 32 47  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)
110

>  <Formula> (16)
C35H46FN5O9S

>  <MolWeight> (16)
731.8312432

>  <Cat> (16)
S1183

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

>  <Synonyms> (16)
RG7227

>  <Target> (16)
COVID-19,HCV Protease

>  <Form> (16)
free base

>  <CAS> (16)
850876-88-9

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

$$$$
Ritonavir.cdx
csChFnd80/06272414332D

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 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (17)
111

>  <Formula> (17)
C37H48N6O5S2

>  <MolWeight> (17)
720.94422

>  <Cat> (17)
S1185

>  <Name> (17)
Ritonavir (ABT-538)

>  <Synonyms> (17)
ABT-538,A 84538, RTV, Norvir, Norvir Softgel

>  <Target> (17)
Apoptosis related,COVID-19,HIV Protease,P450 (e.g. CYP17)

>  <Form> (17)
free base

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

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/06272414332D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.5113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (18)
118

>  <Formula> (18)
C24H26N4O4

>  <MolWeight> (18)
434.48764

>  <Cat> (18)
S1194

>  <Name> (18)
CUDC-101

>  <Synonyms> (18)
N/A

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

>  <Form> (18)
free base

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

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

$$$$
Dutasteride.cdx
csChFnd80/06272414332D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    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
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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  2 18  2  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
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 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
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  9 37  1  1  0  0  0
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M  END
>  <Mol_ID> (19)
122

>  <Formula> (19)
C27H30F6N2O2

>  <MolWeight> (19)
528.5297192

>  <Cat> (19)
S1202

>  <Name> (19)
Dutasteride

>  <Synonyms> (19)
GI198745, GG-745

>  <Target> (19)
5-alpha Reductase

>  <Form> (19)
free base

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

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

$$$$
BMS-708163.cdx
csChFnd80/06272414332D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    5.0247    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8735    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.4688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0688    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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (20)
154

>  <Formula> (20)
C20H17ClF4N4O4S

>  <MolWeight> (20)
520.8849928

>  <Cat> (20)
S1262

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

>  <Synonyms> (20)
N/A

>  <Target> (20)
Beta Amyloid,Notch,Secretase

>  <Form> (20)
free base

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

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

$$$$
Carmofur.cdx
csChFnd80/06272414332D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (21)
166

>  <Formula> (21)
C11H16FN3O3

>  <MolWeight> (21)
257.2614432

>  <Cat> (21)
S1289

>  <Name> (21)
Carmofur

>  <Synonyms> (21)
HCFU

>  <Target> (21)
COVID-19,DNA/RNA Synthesis

>  <Form> (21)
free base

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

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

$$$$
Celastrol.cdx
csChFnd80/06272414332D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.9903    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
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (22)
167

>  <Formula> (22)
C29H38O4

>  <MolWeight> (22)
450.60962

>  <Cat> (22)
S1290

>  <Name> (22)
Celastrol (NSC 70931)

>  <Synonyms> (22)
Tripterine

>  <Target> (22)
Apoptosis related,Autophagy,Mitophagy,Proteasome

>  <Form> (22)
free base

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

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

$$$$
1.cdx
csChFnd80/06272414332D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (23)
205

>  <Formula> (23)
C18H16F2N4O2S

>  <MolWeight> (23)
390.4070464

>  <Cat> (23)
S2156

>  <Name> (23)
LY2886721

>  <Synonyms> (23)
N/A

>  <Target> (23)
BACE

>  <Form> (23)
free base

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

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

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/06272414332D

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>  <Mol_ID> (24)
238

>  <Formula> (24)
C37H48N4O5

>  <MolWeight> (24)
628.80082

>  <Cat> (24)
S1380

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

>  <Synonyms> (24)
ABT-378

>  <Target> (24)
COVID-19,HIV Protease

>  <Form> (24)
free base

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

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (25)
242

>  <Formula> (25)
C21H25N5O8S2

>  <MolWeight> (25)
539.5819

>  <Cat> (25)
S1386

>  <Name> (25)
Nafamostat mesilate (FUT-175)

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

>  <Target> (25)
Apoptosis related,COVID-19,SARS-CoV,Serine Protease

>  <Form> (25)
Dimesylate

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

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

$$$$
Droxinostat.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (26)
261

>  <Formula> (26)
C11H14ClNO3

>  <MolWeight> (26)
243.68676

>  <Cat> (26)
S1422

>  <Name> (26)
Droxinostat

>  <Synonyms> (26)
NS 41080

>  <Target> (26)
HDAC

>  <Form> (26)
free base

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

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

$$$$
A 922500.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (27)
265

>  <Formula> (27)
C26H24N2O4

>  <MolWeight> (27)
428.47976

>  <Cat> (27)
S2674

>  <Name> (27)
A922500

>  <Synonyms> (27)
DGAT-1 Inhibitor 4a

>  <Target> (27)
Acyltransferase,Transferase

>  <Form> (27)
free base

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

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

$$$$
Topiramate.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (28)
268

>  <Formula> (28)
C12H21NO8S

>  <MolWeight> (28)
339.36204

>  <Cat> (28)
S1438

>  <Name> (28)
Topiramate

>  <Synonyms> (28)
MCN 4853, RWJ 17021

>  <Target> (28)
Carbonic Anhydrase

>  <Form> (28)
free base

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

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

$$$$
VX-222.cdx
csChFnd80/06272414332D

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 22  9  1  0  0  0  0
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M  END
>  <Mol_ID> (29)
294

>  <Formula> (29)
C25H35NO4S

>  <MolWeight> (29)
445.6147

>  <Cat> (29)
S1480

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

>  <Synonyms> (29)
VCH-222

>  <Target> (29)
HCV Protease

>  <Form> (29)
free base

>  <CAS> (29)
1026785-59-0

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

$$$$
BMS-790052.cdx
csChFnd80/06272414332D

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1009119-64-5

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HDAC

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free base

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852475-26-4

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

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free base

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929016-96-6

>  <URL> (32)
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PARP

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934162-61-5

>  <URL> (33)
http://selleckchem.com/products/A-966492.html

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>  <URL> (34)
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   10.2791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7177    2.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3312    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 19 10  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
  2 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (35)
354

>  <Formula> (35)
C19H27N3O4

>  <MolWeight> (35)
361.43538

>  <Cat> (35)
S1594

>  <Name> (35)
Semagacestat (LY450139)

>  <Synonyms> (35)
N/A

>  <Target> (35)
Beta Amyloid,Notch,Secretase

>  <Form> (35)
free base

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

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

$$$$
ALLI (orlistat).cdx
csChFnd80/06272414332D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (36)
375

>  <Formula> (36)
C29H53NO5

>  <MolWeight> (36)
495.73482

>  <Cat> (36)
S1629

>  <Name> (36)
Orlistat (Ro 18-0647)

>  <Synonyms> (36)
Tetrahydrolipstatin,Ro 18-0647

>  <Target> (36)
Apoptosis related,Fatty Acid Synthase,Lipase

>  <Form> (36)
free base

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

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

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/06272414332D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (37)
391

>  <Formula> (37)
C13H12O2

>  <MolWeight> (37)
200.23318

>  <Cat> (37)
S1652

>  <Name> (37)
Monobenzone

>  <Synonyms> (37)
Benoquin

>  <Target> (37)
Tyrosinase

>  <Form> (37)
free base

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

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/06272414332D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (38)
418

>  <Formula> (38)
C16H31NaO4

>  <MolWeight> (38)
310.40471

>  <Cat> (38)
S1703

>  <Name> (38)
Divalproex Sodium

>  <Synonyms> (38)
N/A

>  <Target> (38)
HDAC

>  <Form> (38)
Sodium Salt

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

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

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/06272414332D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (39)
437

>  <Formula> (39)
C11H15NO5

>  <MolWeight> (39)
241.2405

>  <Cat> (39)
S1736

>  <Name> (39)
Methocarbamol

>  <Synonyms> (39)
AHR 85

>  <Target> (39)
Carbonic Anhydrase

>  <Form> (39)
free base

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

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/06272414332D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (40)
451

>  <Formula> (40)
C5H5N5S

>  <MolWeight> (40)
167.1917

>  <Cat> (40)
S1774

>  <Name> (40)
Thioguanine (NSC 752)

>  <Synonyms> (40)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (40)
DNA Methyltransferase

>  <Form> (40)
free base

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

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

$$$$
Amiloride hydrochloride.cdx
csChFnd80/06272414332D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (41)
467

>  <Formula> (41)
C6H9Cl2N7O

>  <MolWeight> (41)
266.08796

>  <Cat> (41)
S1811

>  <Name> (41)
Amiloride (MK-870) HCl

>  <Synonyms> (41)
MK-870 HCl

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

>  <Form> (41)
Hydrochloride

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

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

$$$$
Tanshinone IIA.cdx
csChFnd80/06272414332D

 22 25  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 22  1  0  0  0  0
M  END
>  <Mol_ID> (42)
505

>  <Formula> (42)
C19H18O3

>  <MolWeight> (42)
294.34442

>  <Cat> (42)
S2365

>  <Name> (42)
Tanshinone IIA

>  <Synonyms> (42)
Tanshinone B

>  <Target> (42)
Lipase

>  <Form> (42)
free base

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

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

$$$$
Aloin.cdx
csChFnd80/06272414332D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0  0  0  0
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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (43)
512

>  <Formula> (43)
C21H22O9

>  <MolWeight> (43)
418.39398

>  <Cat> (43)
S2375

>  <Name> (43)
Aloin

>  <Synonyms> (43)
Barbaloin, Barbalin

>  <Target> (43)
Tyrosinase

>  <Form> (43)
free base

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

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

$$$$
CEP-18770.cdx
csChFnd80/06272414332D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (44)
561

>  <Formula> (44)
C21H28BN3O5

>  <MolWeight> (44)
413.27512

>  <Cat> (44)
S1157

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

>  <Synonyms> (44)
N/A

>  <Target> (44)
Proteasome

>  <Form> (44)
free base

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

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

$$$$
PCI-34051.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (45)
563

>  <Formula> (45)
C17H16N2O3

>  <MolWeight> (45)
296.32054

>  <Cat> (45)
S2012

>  <Name> (45)
PCI-34051

>  <Synonyms> (45)
N/A

>  <Target> (45)
Apoptosis related,HDAC

>  <Form> (45)
free base

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

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

$$$$
CUDC-907.cdx
csChFnd80/06272414332D

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    2.0927    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3806    2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5986    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3550    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9880    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    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
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 19 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
 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 22  1  0  0  0  0
  8 36  1  0  0  0  0
M  END
>  <Mol_ID> (46)
568

>  <Formula> (46)
C23H24N8O4S

>  <MolWeight> (46)
508.55286

>  <Cat> (46)
S2759

>  <Name> (46)
Fimepinostat (CUDC-907)

>  <Synonyms> (46)
N/A

>  <Target> (46)
Apoptosis related,HDAC,PI3K

>  <Form> (46)
free base

>  <CAS> (46)
1339928-25-4

>  <URL> (46)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$
M344.cdx
csChFnd80/06272414332D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    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
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (47)
579

>  <Formula> (47)
C16H25N3O3

>  <MolWeight> (47)
307.388

>  <Cat> (47)
S2779

>  <Name> (47)
M344

>  <Synonyms> (47)
N/A

>  <Target> (47)
HDAC

>  <Form> (47)
free base

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

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

$$$$
Rimonabant.cdx
csChFnd80/06272414332D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  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
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 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
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 17 18  2  0  0  0  0
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 27 30  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <Mol_ID> (48)
590

>  <Formula> (48)
C22H21Cl3N4O

>  <MolWeight> (48)
463.78734

>  <Cat> (48)
S3021

>  <Name> (48)
Rimonabant (SR141716)

>  <Synonyms> (48)
SR141716

>  <Target> (48)
Acyltransferase,Bacterial,Cannabinoid Receptor,MmpL3,Transferase

>  <Form> (48)
free base

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

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

$$$$
PMSF.cdx
csChFnd80/06272414332D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (49)
594

>  <Formula> (49)
C7H7FO2S

>  <MolWeight> (49)
174.1926832

>  <Cat> (49)
S3025

>  <Name> (49)
PMSF

>  <Synonyms> (49)
Phenylmethylsulfonyl Fluoride, Benzylsulfonyl fluoride

>  <Target> (49)
Cysteine Protease,Serine Protease

>  <Form> (49)
free base

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

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

$$$$
Hydroxyecdysone.cdx
csChFnd80/06272414332D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  4 20  1  1  0  0  0
 12 21  1  1  0  0  0
  7 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  6  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 23 35  1  6  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (50)
599

>  <Formula> (50)
C27H44O7

>  <MolWeight> (50)
480.63406

>  <Cat> (50)
S2417

>  <Name> (50)
20-Hydroxyecdysone

>  <Synonyms> (50)
Ecdysterone, 20E, B-ecdysone, Commisterone, Crustecdysone

>  <Target> (50)
ADC Cytotoxin,Caspase

>  <Form> (50)
free base

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

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

$$$$
Atazanavir Sulfate.cdx
csChFnd80/06272414332D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.2167    6.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.8477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582   10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.8477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725   12.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   12.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268   10.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   15.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1148    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9148    1.4000    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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  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
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 13 26  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
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 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (51)
605

>  <Formula> (51)
C38H54N6O11S

>  <MolWeight> (51)
802.93396

>  <Cat> (51)
S1457

>  <Name> (51)
Atazanavir (BMS-232632) Sulfate

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

>  <Target> (51)
HIV Protease

>  <Form> (51)
Sulfate

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

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

$$$$
vildagliptin.cdx
csChFnd80/06272414332D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.8998    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    2.7310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    3.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    4.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    5.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    2.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    0.3847    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.0355    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    4.7076    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  1  0  0  0
  7 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
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 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
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 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
>  <Mol_ID> (52)
613

>  <Formula> (52)
C17H25N3O2

>  <MolWeight> (52)
303.3993

>  <Cat> (52)
S3033

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

>  <Synonyms> (52)
NVP-LAF 237

>  <Target> (52)
DPP

>  <Form> (52)
free base

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

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

$$$$
CI994.cdx
csChFnd80/06272414332D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (53)
615

>  <Formula> (53)
C15H15N3O2

>  <MolWeight> (53)
269.2985

>  <Cat> (53)
S2818

>  <Name> (53)
Tacedinaline (CI994)

>  <Synonyms> (53)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (53)
HDAC

>  <Form> (53)
free base

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

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

$$$$
Salidroside.cdx
csChFnd80/06272414332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (54)
623

>  <Formula> (54)
C14H20O7

>  <MolWeight> (54)
300.3044

>  <Cat> (54)
S2396

>  <Name> (54)
Salidroside

>  <Synonyms> (54)
Rhodioloside

>  <Target> (54)
Mitophagy,mTOR,PREP

>  <Form> (54)
free base

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

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

$$$$
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>  <Formula> (55)
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>  <MolWeight> (55)
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>  <Cat> (55)
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>  <Name> (55)
Dabigatran (BIBR-1048) etexilate

>  <Synonyms> (55)
BIBR-1048

>  <Target> (55)
Thrombin

>  <Form> (55)
free base

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

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

$$$$

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651

>  <Formula> (56)
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>  <MolWeight> (56)
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>  <Cat> (56)
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>  <Name> (56)
Givinostat (ITF2357)

>  <Synonyms> (56)
N/A

>  <Target> (56)
HDAC

>  <Form> (56)
Chloride

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

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

$$$$
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>  <Mol_ID> (57)
652

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N/A

>  <Target> (57)
EGFR,PKA,PKC

>  <Form> (57)
free base

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

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

$$$$
AG14361.cdx
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PARP

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free base

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

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

$$$$
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   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (59)
656

>  <Formula> (59)
C14H19BCl2N2O4

>  <MolWeight> (59)
361.02866

>  <Cat> (59)
S2180

>  <Name> (59)
Ixazomib (MLN2238)

>  <Synonyms> (59)
N/A

>  <Target> (59)
Autophagy,Proteasome

>  <Form> (59)
Free Base

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

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

$$$$
MLN9708.cdx
csChFnd80/06272414332D

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 15 22  1  0  0  0  0
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 26 15  1  0  0  0  0
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 30 31  2  0  0  0  0
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 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (60)
660

>  <Formula> (60)
C20H23BCl2N2O9

>  <MolWeight> (60)
517.12162

>  <Cat> (60)
S2181

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

>  <Synonyms> (60)
N/A

>  <Target> (60)
Autophagy,Proteasome

>  <Form> (60)
free base

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

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

$$$$
Avasimibe.cdx
csChFnd80/06272414332D

 35 36  0  0  0  0  0  0  0  0999 V2000
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    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4825    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (61)
664

>  <Formula> (61)
C29H43NO4S

>  <MolWeight> (61)
501.72102

>  <Cat> (61)
S2187

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

>  <Synonyms> (61)
PD-148515

>  <Target> (61)
Acyltransferase,P450 (e.g. CYP17)

>  <Form> (61)
free base

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

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

$$$$
DAPT.cdx
csChFnd80/06272414332D

 31 32  0  0  0  0  0  0  0  0999 V2000
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 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (62)
676

>  <Formula> (62)
C23H26F2N2O4

>  <MolWeight> (62)
432.4603464

>  <Cat> (62)
S2215

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

>  <Synonyms> (62)
LY-374973

>  <Target> (62)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (62)
free base

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

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

$$$$
Arbutin.cdx
csChFnd80/06272414332D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
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 14  9  1  0  0  0  0
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  3 16  1  1  0  0  0
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 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
>  <Mol_ID> (63)
690

>  <Formula> (63)
C12H16O7

>  <MolWeight> (63)
272.25124

>  <Cat> (63)
S2263

>  <Name> (63)
Arbutin

>  <Synonyms> (63)
Uva,p-Arbutin, ¦Â-Arbutin

>  <Target> (63)
Tyrosinase

>  <Form> (63)
free base

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

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

$$$$
Baicalein.cdx
csChFnd80/06272414332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    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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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (64)
693

>  <Formula> (64)
C15H10O5

>  <MolWeight> (64)
270.2369

>  <Cat> (64)
S2268

>  <Name> (64)
Baicalein

>  <Synonyms> (64)
N/A

>  <Target> (64)
P450 (e.g. CYP17),PREP

>  <Form> (64)
free base

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

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

$$$$
Baicalin.cdx
csChFnd80/06272414332D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (65)
695

>  <Formula> (65)
C21H18O11

>  <MolWeight> (65)
446.36102

>  <Cat> (65)
S2269

>  <Name> (65)
Baicalin (NSC-661431)

>  <Synonyms> (65)
N/A

>  <Target> (65)
GABA Receptor,PREP

>  <Form> (65)
free base

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

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

$$$$
VX 765.cdx
csChFnd80/06272414332D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9517    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    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
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
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  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  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
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 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  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
 29 32  2  0  0  0  0
 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> (66)
697

>  <Formula> (66)
C24H33ClN4O6

>  <MolWeight> (66)
508.99502

>  <Cat> (66)
S2228

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

>  <Synonyms> (66)
N/A

>  <Target> (66)
Caspase

>  <Form> (66)
free base

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

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/06272414332D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
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  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (67)
699

>  <Formula> (67)
C20H18ClNO4

>  <MolWeight> (67)
371.81422

>  <Cat> (67)
S2271

>  <Name> (67)
Berberine chloride (NSC 646666)

>  <Synonyms> (67)
Natural Yellow 18 chloride

>  <Target> (67)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (67)
chloride

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

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

$$$$
Limonin.cdx
csChFnd80/06272414332D

 37 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (68)
731

>  <Formula> (68)
C26H30O8

>  <MolWeight> (68)
470.5116

>  <Cat> (68)
S2319

>  <Name> (68)
Limonin

>  <Synonyms> (68)
N/A

>  <Target> (68)
HIV Protease

>  <Form> (68)
free base

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

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

$$$$
Nobiletin.cdx
csChFnd80/06272414332D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (69)
741

>  <Formula> (69)
C21H22O8

>  <MolWeight> (69)
402.39458

>  <Cat> (69)
S2333

>  <Name> (69)
Nobiletin (NSC 76751)

>  <Synonyms> (69)
Hexamethoxyflavone

>  <Target> (69)
MMP

>  <Form> (69)
free base

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

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

$$$$
Parthenolide.cdx
csChFnd80/06272414332D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 12 16  2  0  0  0  0
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M  END
>  <Mol_ID> (70)
748

>  <Formula> (70)
C15H20O3

>  <MolWeight> (70)
248.3175

>  <Cat> (70)
S2341

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

>  <Synonyms> (70)
N/A

>  <Target> (70)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (70)
free base

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

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

$$$$
LY 411575.cdx
csChFnd80/06272414332D

 35 38  0  0  0  0  0  0  0  0999 V2000
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  9 35  1  6  0  0  0
M  END
>  <Mol_ID> (71)
784

>  <Formula> (71)
C26H23F2N3O4

>  <MolWeight> (71)
479.4753264

>  <Cat> (71)
S2714

>  <Name> (71)
LY411575

>  <Synonyms> (71)
N/A

>  <Target> (71)
Apoptosis related,Notch,Secretase

>  <Form> (71)
free base

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

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

$$$$
untitled.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (72)
827

>  <Formula> (72)
C19H18ClN3O5S

>  <MolWeight> (72)
435.88132

>  <Cat> (72)
S3002

>  <Name> (72)
Rivaroxaban (BAY 59-7939)

>  <Synonyms> (72)
BAY 59-7939

>  <Target> (72)
Factor Xa

>  <Form> (72)
free base

>  <CAS> (72)
366789-02-8

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

$$$$
MG132.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (73)
844

>  <Formula> (73)
C26H41N3O5

>  <MolWeight> (73)
475.62084

>  <Cat> (73)
S2619

>  <Name> (73)
MG132

>  <Synonyms> (73)
(S,R,S)-(-)-MG-132, Z-Leu-D-Leu-Leu-al

>  <Target> (73)
Proteasome

>  <Form> (73)
free base

>  <CAS> (73)
1211877-36-9

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

$$$$
WP1130.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (74)
848

>  <Formula> (74)
C19H18BrN3O

>  <MolWeight> (74)
384.26972

>  <Cat> (74)
S2243

>  <Name> (74)
Degrasyn (WP1130)

>  <Synonyms> (74)
N/A

>  <Target> (74)
Apoptosis related,Autophagy,Bcr-Abl,DUB

>  <Form> (74)
free base

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

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

$$$$
MK0752.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (75)
875

>  <Formula> (75)
C21H21ClF2O4S

>  <MolWeight> (75)
442.9038464

>  <Cat> (75)
S2660

>  <Name> (75)
MK-0752

>  <Synonyms> (75)
N/A

>  <Target> (75)
Beta Amyloid,Secretase

>  <Form> (75)
free base

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

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

$$$$
untitled.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (76)
885

>  <Formula> (76)
C25H27F4N3O3S

>  <MolWeight> (76)
525.5587928

>  <Cat> (76)
S1115

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

>  <Synonyms> (76)
N/A

>  <Target> (76)
Cysteine Protease

>  <Form> (76)
free base

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

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

$$$$
Curcumin.cdx
csChFnd80/06272414332D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (77)
894

>  <Formula> (77)
C21H20O6

>  <MolWeight> (77)
368.3799

>  <Cat> (77)
S1848

>  <Name> (77)
Curcumin

>  <Synonyms> (77)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (77)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (77)
free base

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

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

$$$$
YO 01027.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (78)
914

>  <Formula> (78)
C26H23F2N3O3

>  <MolWeight> (78)
463.4759264

>  <Cat> (78)
S2711

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

>  <Synonyms> (78)
DBZ

>  <Target> (78)
Notch,Secretase

>  <Form> (78)
free base

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

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

$$$$
Linagliptin.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (79)
934

>  <Formula> (79)
C25H28N8O2

>  <MolWeight> (79)
472.54222

>  <Cat> (79)
S3031

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

>  <Synonyms> (79)
GSK2118436

>  <Target> (79)
Autophagy,Ferroptosis

>  <Form> (79)
free base

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

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

$$$$
SCH727965.cdx
csChFnd80/06272414332D

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    7.8206   10.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852   10.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  7  1  6  0  0  0
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  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 12 19  1  0  0  0  0
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 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (80)
935

>  <Formula> (80)
C21H28N6O2

>  <MolWeight> (80)
396.48602

>  <Cat> (80)
S2768

>  <Name> (80)
Dinaciclib (SCH727965)

>  <Synonyms> (80)
PS-095760

>  <Target> (80)
Caspase,CDK

>  <Form> (80)
free base

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

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

$$$$
PAC1.cdx
csChFnd80/06272414332D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  1  4  2  0  0  0  0
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  3  9  1  0  0  0  0
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 13  3  1  0  0  0  0
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 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (81)
941

>  <Formula> (81)
C23H28N4O2

>  <MolWeight> (81)
392.49402

>  <Cat> (81)
S2738

>  <Name> (81)
PAC-1

>  <Synonyms> (81)
N/A

>  <Target> (81)
Caspase

>  <Form> (81)
free base

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

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

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/06272414332D

 26 28  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 20 16  1  0  0  0  0
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 24 14  1  0  0  0  0
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M  END
>  <Mol_ID> (82)
943

>  <Formula> (82)
C20H22ClN3O2

>  <MolWeight> (82)
371.86058

>  <Cat> (82)
S2627

>  <Name> (82)
Tubastatin A HCl

>  <Synonyms> (82)
TSA HCl

>  <Target> (82)
HDAC

>  <Form> (82)
Hydrochloride

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

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

$$$$
LY2811376.cdx
csChFnd80/06272414332D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (83)
1007

>  <Formula> (83)
C15H14F2N4S

>  <MolWeight> (83)
320.3602664

>  <Cat> (83)
S1528

>  <Name> (83)
LY2811376

>  <Synonyms> (83)
N/A

>  <Target> (83)
BACE,Beta Amyloid

>  <Form> (83)
free base

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

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

$$$$
Finasteride.cdx
csChFnd80/06272414332D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (84)
1009

>  <Formula> (84)
C23H36N2O2

>  <MolWeight> (84)
372.54414

>  <Cat> (84)
S1197

>  <Name> (84)
Finasteride

>  <Synonyms> (84)
MK-906

>  <Target> (84)
5-alpha Reductase

>  <Form> (84)
free base

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

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

$$$$
Tioxolone.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (85)
1017

>  <Formula> (85)
C7H4O3S

>  <MolWeight> (85)
168.16986

>  <Cat> (85)
S2603

>  <Name> (85)
Tioxolone

>  <Synonyms> (85)
Thioxolone

>  <Target> (85)
Carbonic Anhydrase

>  <Form> (85)
free base

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

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

$$$$
Brinzolamide.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (86)
1035

>  <Formula> (86)
C12H21N3O5S3

>  <MolWeight> (86)
383.50724

>  <Cat> (86)
S3178

>  <Name> (86)
Brinzolamide

>  <Synonyms> (86)
AL-4862

>  <Target> (86)
Carbonic Anhydrase

>  <Form> (86)
free base

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

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

$$$$
Triflusal.cdx
csChFnd80/06272414332D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (87)
1045

>  <Formula> (87)
C10H7F3O4

>  <MolWeight> (87)
248.1553896

>  <Cat> (87)
S3200

>  <Name> (87)
Triflusal

>  <Synonyms> (87)
UR1501

>  <Target> (87)
COX

>  <Form> (87)
free base

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

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

$$$$
carfilzomib(PR-171).cdx
csChFnd80/06272414332D

 52 55  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (88)
1056

>  <Formula> (88)
C40H57N5O7

>  <MolWeight> (88)
719.90988

>  <Cat> (88)
S2853

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

>  <Synonyms> (88)
N/A

>  <Target> (88)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (88)
free base

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

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

$$$$
Gambogic acid.cdx
csChFnd80/06272414332D

 46 51  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  6  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
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  3  5  1  1  0  0  0
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M  END
>  <Mol_ID> (89)
1092

>  <Formula> (89)
C38H44O8

>  <MolWeight> (89)
628.75116

>  <Cat> (89)
S2448

>  <Name> (89)
Gambogic Acid

>  <Synonyms> (89)
Guttatic Acid, Guttic Acid, Beta-Guttiferrin

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

>  <Form> (89)
free base

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

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

$$$$
U-104.cdx
csChFnd80/06272414332D

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  9 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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M  END
>  <Mol_ID> (90)
1095

>  <Formula> (90)
C13H12FN3O3S

>  <MolWeight> (90)
309.3160832

>  <Cat> (90)
S2866

>  <Name> (90)
U-104

>  <Synonyms> (90)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (90)
Carbonic Anhydrase

>  <Form> (90)
free base

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

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

$$$$
Camostat mesilate.cdx
csChFnd80/06272414332D

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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 17 20  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (91)
1097

>  <Formula> (91)
C21H26N4O8S

>  <MolWeight> (91)
494.51814

>  <Cat> (91)
S2874

>  <Name> (91)
Camostat Mesilate

>  <Synonyms> (91)
FOY-305, FOY-S980

>  <Target> (91)
COVID-19,Sodium Channel

>  <Form> (91)
Mesilate

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

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

$$$$
GW 441756.cdx
csChFnd80/06272414332D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
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  8 20  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (92)
1112

>  <Formula> (92)
C17H13N3O

>  <MolWeight> (92)
275.30462

>  <Cat> (92)
S2891

>  <Name> (92)
GW441756

>  <Synonyms> (92)
N/A

>  <Target> (92)
Apoptosis related,Caspase,Trk receptor

>  <Form> (92)
free base

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

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

$$$$

csChFnd80/06272414332D

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 10  6  1  0  0  0  0
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  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (93)
1164

>  <Formula> (93)
C18H25N3O2

>  <MolWeight> (93)
315.41

>  <Cat> (93)
S1540

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

>  <Synonyms> (93)
Onglyza,BMS-477118

>  <Target> (93)
DPP

>  <Form> (93)
Free Base

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

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

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/06272414332D

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    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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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 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (94)
1177

>  <Formula> (94)
C14H21Br2ClN2

>  <MolWeight> (94)
412.59094

>  <Cat> (94)
S2060

>  <Name> (94)
Bromhexine HCl

>  <Synonyms> (94)
N/A

>  <Target> (94)
Others

>  <Form> (94)
HCl

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

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

$$$$
Argatroban.cdx
csChFnd80/06272414332D

 36 38  0  0  0  0  0  0  0  0999 V2000
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   10.8867    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 22 23  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
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 14 33  1  6  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
  8 36  1  6  0  0  0
M  END
>  <Mol_ID> (95)
1183

>  <Formula> (95)
C23H36N6O5S

>  <MolWeight> (95)
508.63414

>  <Cat> (95)
S2069

>  <Name> (95)
Argatroban (MCI-9038)

>  <Synonyms> (95)
MCI-9038

>  <Target> (95)
Thrombin

>  <Form> (95)
free base

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

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

$$$$
Mecarbinate.cdx
csChFnd80/06272414332D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.1388    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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 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (96)
1184

>  <Formula> (96)
C13H15NO3

>  <MolWeight> (96)
233.2631

>  <Cat> (96)
S2074

>  <Name> (96)
Mecarbinate

>  <Synonyms> (96)
Dimecarbin

>  <Target> (96)
HCV Protease

>  <Form> (96)
free base

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

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

$$$$
Gabexate mesylate.cdx
csChFnd80/06272414332D

 28 27  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> (97)
1196

>  <Formula> (97)
C17H27N3O7S

>  <MolWeight> (97)
417.47718

>  <Cat> (97)
S2101

>  <Name> (97)
Gabexate Mesylate

>  <Synonyms> (97)
FOY

>  <Target> (97)
Serine Protease

>  <Form> (97)
Mesylate

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

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

$$$$
Pazopanib.cdx
csChFnd80/06272414332D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  2 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 27 28  2  0  0  0  0
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 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (98)
1216

>  <Formula> (98)
C21H23N7O2S

>  <MolWeight> (98)
437.51802

>  <Cat> (98)
S3012

>  <Name> (98)
Pazopanib

>  <Synonyms> (98)
GW786034

>  <Target> (98)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (98)
Free Base

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

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

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/06272414332D

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    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (99)
1220

>  <Formula> (99)
C25H35N3O6S

>  <MolWeight> (99)
505.6269

>  <Cat> (99)
S1639

>  <Name> (99)
Amprenavir (VX-478)

>  <Synonyms> (99)
141W94, VX-478, KVX-478

>  <Target> (99)
HIV Protease

>  <Form> (99)
free base

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

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

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/06272414332D

 46 48  0  0  0  0  0  0  0  0999 V2000
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    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 27 34  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (100)
1221

>  <Formula> (100)
C29H43N3O8S

>  <MolWeight> (100)
593.73202

>  <Cat> (100)
S1620

>  <Name> (100)
Darunavir Ethanolate

>  <Synonyms> (100)
TMC-114, UIC 94017

>  <Target> (100)
COVID-19,HIV Protease

>  <Form> (100)
Ethanolate

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

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

$$$$
BAY 11-7082.cdx
csChFnd80/06272414332D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    5.6187    1.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (101)
1225

>  <Formula> (101)
C10H9NO2S

>  <MolWeight> (101)
207.24896

>  <Cat> (101)
S2913

>  <Name> (101)
BAY 11-7082

>  <Synonyms> (101)
BAY 11-7821

>  <Target> (101)
Apoptosis related,DUB,I¦ÊB/IKK

>  <Form> (101)
free base

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

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

$$$$
Apoptosis Activator II.cdx
csChFnd80/06272414332D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (102)
1226

>  <Formula> (102)
C15H9Cl2NO2

>  <MolWeight> (102)
306.14346

>  <Cat> (102)
S2927

>  <Name> (102)
Apoptosis Activator 2

>  <Synonyms> (102)
N/A

>  <Target> (102)
Caspase

>  <Form> (102)
free base

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

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

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/06272414332D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 19 20  3  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 14  8  1  1  0  0  0
M  END
>  <Mol_ID> (103)
1231

>  <Formula> (103)
C20H24ClN5O2

>  <MolWeight> (103)
401.88986

>  <Cat> (103)
S2847

>  <Name> (103)
Cathepsin Inhibitor 1

>  <Synonyms> (103)
N/A

>  <Target> (103)
Cathepsin B,Cysteine Protease

>  <Form> (103)
free base

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

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

$$$$
PF-04171426.cdx
csChFnd80/06272414332D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.9975    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5690    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7860    4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3389    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4512    3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    6.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    8.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    5.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    8.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256    6.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256    8.0221    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
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7  8  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (104)
1244

>  <Formula> (104)
C15H24N4O4

>  <MolWeight> (104)
324.37546

>  <Cat> (104)
S2224

>  <Name> (104)
UK 383367

>  <Synonyms> (104)
N/A

>  <Target> (104)
Procollagen C Proteinase

>  <Form> (104)
free base

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

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

$$$$
methazolamide.cdx
csChFnd80/06272414332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5055    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.3272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (105)
1262

>  <Formula> (105)
C5H8N4O3S2

>  <MolWeight> (105)
236.27202

>  <Cat> (105)
S4039

>  <Name> (105)
Methazolamide

>  <Synonyms> (105)
CL 8490

>  <Target> (105)
Carbonic Anhydrase

>  <Form> (105)
free base

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

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

$$$$
JZL184.cdx
csChFnd80/06272414332D

 38 43  0  0  0  0  0  0  0  0999 V2000
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 16 20  2  0  0  0  0
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 21 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 24 26  2  0  0  0  0
 10 27  1  0  0  0  0
  4 10  1  0  0  0  0
 30 31  1  0  0  0  0
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 36 37  2  0  0  0  0
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 33 36  1  0  0  0  0
  9 30  1  0  0  0  0
M  END
>  <Mol_ID> (106)
1266

>  <Formula> (106)
C27H24N2O9

>  <MolWeight> (106)
520.48746

>  <Cat> (106)
S4904

>  <Name> (106)
JZL184

>  <Synonyms> (106)
N/A

>  <Target> (106)
Lipase

>  <Form> (106)
free base

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

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

$$$$
Deoxyarbutin.cdx
csChFnd80/06272414332D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (107)
1308

>  <Formula> (107)
C11H14O3

>  <MolWeight> (107)
194.22706

>  <Cat> (107)
S4132

>  <Name> (107)
Deoxyarbutin

>  <Synonyms> (107)
D-arbutin,D-Arb

>  <Target> (107)
Tyrosinase

>  <Form> (107)
free base

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

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

$$$$
sodium phenylbutyrate.cdx
csChFnd80/06272414332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (108)
1312

>  <Formula> (108)
C10H11NaO2

>  <MolWeight> (108)
186.18291

>  <Cat> (108)
S4125

>  <Name> (108)
Sodium Phenylbutyrate

>  <Synonyms> (108)
4-PBA, 4-Phenylbutyric acid, NaPB

>  <Target> (108)
HDAC

>  <Form> (108)
Sodium Salt

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

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

$$$$
Cyclandelate.cdx
csChFnd80/06272414332D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 19 20  2  0  0  0  0
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M  END
>  <Mol_ID> (109)
1339

>  <Formula> (109)
C17H24O3

>  <MolWeight> (109)
276.37066

>  <Cat> (109)
S4189

>  <Name> (109)
Cyclandelate

>  <Synonyms> (109)
BS 572,3,5,5-Trimethylcyclohexyl mandelate

>  <Target> (109)
Acyltransferase,Transferase

>  <Form> (109)
free base

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

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

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/06272414332D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (110)
1358

>  <Formula> (110)
C16H19N3O4S

>  <MolWeight> (110)
349.40476

>  <Cat> (110)
S2693

>  <Name> (110)
Resminostat

>  <Synonyms> (110)
RAS2410

>  <Target> (110)
HDAC

>  <Form> (110)
free base

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

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

$$$$
b-AP15.cdx
csChFnd80/06272414332D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (111)
1378

>  <Formula> (111)
C22H17N3O6

>  <MolWeight> (111)
419.38688

>  <Cat> (111)
S4920

>  <Name> (111)
b-AP15

>  <Synonyms> (111)
NSC687852

>  <Target> (111)
DUB

>  <Form> (111)
free base

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

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

$$$$
MDBN.cdx
csChFnd80/06272414332D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (112)
1393

>  <Formula> (112)
C9H7NO4

>  <MolWeight> (112)
193.15618

>  <Cat> (112)
S4921

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

>  <Synonyms> (112)
MDBN

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

>  <Form> (112)
free base

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

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

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/06272414332D

 36 38  0  0  0  0  0  0  0  0999 V2000
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   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    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
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
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 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (113)
1463

>  <Formula> (113)
C22H29FN3O9P

>  <MolWeight> (113)
529.4525242

>  <Cat> (113)
S2794

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

>  <Synonyms> (113)
PSI-7977

>  <Target> (113)
DNA/RNA Synthesis,HCV Protease

>  <Form> (113)
free base

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

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

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/06272414332D

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 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (114)
1471

>  <Formula> (114)
C36H53N7O6

>  <MolWeight> (114)
679.84932

>  <Cat> (114)
S1538

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

>  <Synonyms> (114)
LY-570310, MP-424,VX-950

>  <Target> (114)
COVID-19,HCV Protease

>  <Form> (114)
free base

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

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

$$$$
Doxycycline hyclate.cdx
csChFnd80/06272414332D

 74 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (115)
1473

>  <Formula> (115)
C46H58Cl2N4O18

>  <MolWeight> (115)
1025.87472

>  <Cat> (115)
S4163

>  <Name> (115)
Doxycycline Hyclate (WC2031)

>  <Synonyms> (115)
Doxycycline hydrochloride hemiethanolate hemihydrate

>  <Target> (115)
Antineoplastic and Immunosuppressive Antibiotics,MMP

>  <Form> (115)
hyclate

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

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

$$$$
Nelfinavir mesylate .cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (116)
1484

>  <Formula> (116)
C33H49N3O7S2

>  <MolWeight> (116)
663.88806

>  <Cat> (116)
S4282

>  <Name> (116)
Nelfinavir (AG 1343) Mesylate

>  <Synonyms> (116)
Viracept, AG1343

>  <Target> (116)
COVID-19,HIV Protease

>  <Form> (116)
Mesylate

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

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

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/06272414332D

 41 42  0  0  0  0  0  0  0  0999 V2000
    9.9779    8.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0444    6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2526    7.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2696    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (117)
1524

>  <Formula> (117)
C29H36N6O6

>  <MolWeight> (117)
564.63274

>  <Cat> (117)
S2229

>  <Name> (117)
Eltrombopag (SB497115) Olamine

>  <Synonyms> (117)
SB-497115-GR, Revolade, Promacta,Promacta Olamine

>  <Target> (117)
TpoR

>  <Form> (117)
diolamine

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

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

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (118)
1525

>  <Formula> (118)
C25H22N4O4

>  <MolWeight> (118)
442.46658

>  <Cat> (118)
S4502

>  <Name> (118)
Eltrombopag

>  <Synonyms> (118)
SB-497115

>  <Target> (118)
TpoR

>  <Form> (118)
Free Base

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

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

$$$$
S4002.cdx
csChFnd80/06272414332D

 34 34  0  0  0  0  0  0  0  0999 V2000
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    8.4660    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 21 14  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (119)
1526

>  <Formula> (119)
C16H20F6N5O6P

>  <MolWeight> (119)
523.3240802

>  <Cat> (119)
S4002

>  <Name> (119)
Sitagliptin phosphate monohydrate

>  <Synonyms> (119)
MK-0431

>  <Target> (119)
DPP

>  <Form> (119)
phosphate &monohydrate

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

>  <URL> (119)
https://www.selleckchem.com/products/sitagliptin-phosphate-monohydrate.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/06272414332D

 31 32  0  0  0  0  0  0  0  0999 V2000
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   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (120)
1532

>  <Formula> (120)
C21H28Cl2N6O2

>  <MolWeight> (120)
467.39202

>  <Cat> (120)
S1096

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

>  <Synonyms> (120)
N/A

>  <Target> (120)
HDAC

>  <Form> (120)
Dihydrochloride

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

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

$$$$
Acetazolamide.cdx
csChFnd80/06272414332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (121)
1539

>  <Formula> (121)
C4H6N4O3S2

>  <MolWeight> (121)
222.24544

>  <Cat> (121)
S4506

>  <Name> (121)
Acetazolamide

>  <Synonyms> (121)
Diamox

>  <Target> (121)
Carbonic Anhydrase

>  <Form> (121)
free base

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

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

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/06272414332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (122)
1575

>  <Formula> (122)
C12H18O2

>  <MolWeight> (122)
194.27012

>  <Cat> (122)
S4571

>  <Name> (122)
Hexylresorcinol

>  <Synonyms> (122)
4-Hexylresorcinol

>  <Target> (122)
Tyrosinase

>  <Form> (122)
free base

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

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

$$$$
S4591 Nitroxoline.cdx
csChFnd80/06272414332D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (123)
1592

>  <Formula> (123)
C9H6N2O3

>  <MolWeight> (123)
190.15554

>  <Cat> (123)
S4591

>  <Name> (123)
Nitroxoline

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

>  <Target> (123)
Cathepsin B,Cysteine Protease

>  <Form> (123)
free base

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

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

$$$$

csChFnd80/06272414332D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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> (124)
1637

>  <Formula> (124)
C20H29N2NaO11S

>  <MolWeight> (124)
528.50583

>  <Cat> (124)
S4666

>  <Name> (124)
Sivelestat sodium tetrahydrate

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

>  <Target> (124)
Serine Protease

>  <Form> (124)
sodium salt

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

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

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/06272414332D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (125)
1658

>  <Formula> (125)
C18H27N3O3

>  <MolWeight> (125)
333.42528

>  <Cat> (125)
S4697

>  <Name> (125)
Saxagliptin hydrate

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

>  <Target> (125)
DPP

>  <Form> (125)
hydrate

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

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

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/06272414332D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (126)
1659

>  <Formula> (126)
C22H30N6ORS

>  <MolWeight> (126)
426.5782

>  <Cat> (126)
S4636

>  <Name> (126)
Teneligliptin hydrobromide

>  <Synonyms> (126)
Teneligliptin hydrobromide anhydrous

>  <Target> (126)
DPP

>  <Form> (126)
hydrobromide

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

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

$$$$
Atazanavir.cdx
csChFnd80/06272414332D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (127)
1660

>  <Formula> (127)
C38H52N6O7

>  <MolWeight> (127)
704.85548

>  <Cat> (127)
S4662

>  <Name> (127)
Atazanavir

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

>  <Target> (127)
HIV Protease,P450 (e.g. CYP17),P-gp

>  <Form> (127)
free base

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

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

$$$$
S4715 Benzamide.cdx
csChFnd80/06272414332D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (128)
1672

>  <Formula> (128)
C7H7NO

>  <MolWeight> (128)
121.13658

>  <Cat> (128)
S4715

>  <Name> (128)
Benzamide

>  <Target> (128)
PARP

>  <Form> (128)
free base

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

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

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/06272414332D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (129)
1678

>  <Formula> (129)
C6H7NO2S

>  <MolWeight> (129)
157.19028

>  <Cat> (129)
S4725

>  <Name> (129)
Benzenesulfonamide

>  <Synonyms> (129)
Benzenesulphonamide, Benzosulfonamide, Phenyl sulfonamide, Benzene sulfonamide

>  <Target> (129)
Carbonic Anhydrase

>  <Form> (129)
free base

>  <CAS> (129)
98-10-2

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

$$$$
S4710 Picolinamide.cdx
csChFnd80/06272414332D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (130)
1681

>  <Formula> (130)
C6H6N2O

>  <MolWeight> (130)
122.12464

>  <Cat> (130)
S4710

>  <Name> (130)
Picolinamide

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

>  <Target> (130)
PARP

>  <Form> (130)
free base

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

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

$$$$
MK4827.cdx
csChFnd80/06272414332D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (131)
1686

>  <Formula> (131)
C19H20N4O

>  <MolWeight> (131)
320.3883

>  <Cat> (131)
S2741

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

>  <Target> (131)
Apoptosis related,PARP

>  <Form> (131)
Free Base

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

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

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/06272414332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (132)
1694

>  <Formula> (132)
C14H12O4

>  <MolWeight> (132)
244.24268

>  <Cat> (132)
S4739

>  <Name> (132)
Oxyresveratrol

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

>  <Target> (132)
Tyrosinase

>  <Form> (132)
free base

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

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

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/06272414332D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (133)
1717

>  <Formula> (133)
C7H5ClO3

>  <MolWeight> (133)
172.5658

>  <Cat> (133)
S3691

>  <Name> (133)
4-Chlorosalicylic acid

>  <Synonyms> (133)
4-Chloro-2-hydroxybenzoic acid, 4-chloro salicylic acid

>  <Target> (133)
Tyrosinase

>  <Form> (133)
free base

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

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

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/06272414332D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (134)
1718

>  <Formula> (134)
C6H7NO2

>  <MolWeight> (134)
125.12528

>  <Cat> (134)
S3692

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

>  <Synonyms> (134)
N/A

>  <Target> (134)
Cysteine Protease,DUB

>  <Form> (134)
free base

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

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

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/06272414332D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (135)
1720

>  <Formula> (135)
C7H11ClN2O2S

>  <MolWeight> (135)
222.69244

>  <Cat> (135)
S3697

>  <Name> (135)
Mafenide hydrochloride

>  <Synonyms> (135)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (135)
Carbonic Anhydrase

>  <Form> (135)
hydrochloride

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

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

$$$$
S3610 Cordycepin.cdx
csChFnd80/06272414332D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (136)
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>  <Formula> (136)
C10H13N5O3

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

>  <Name> (136)
Cordycepin

>  <Synonyms> (136)
3'-Deoxyadenosine

>  <Target> (136)
MMP

>  <Form> (136)
free base

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

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

$$$$
S3728 Grazoprevir.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (137)
1765

>  <Formula> (137)
C38H50N6O9S

>  <MolWeight> (137)
766.9034

>  <Cat> (137)
S3728

>  <Name> (137)
Grazoprevir

>  <Synonyms> (137)
MK5172

>  <Target> (137)
HCV Protease

>  <Form> (137)
free base

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

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

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/06272414332D

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>  <Mol_ID> (138)
1775

>  <Formula> (138)
C9H14N2O4S

>  <MolWeight> (138)
246.28346

>  <Cat> (138)
S3647

>  <Name> (138)
Mafenide Acetate

>  <Synonyms> (138)
N/A

>  <Target> (138)
Carbonic Anhydrase

>  <Form> (138)
acetate

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

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

$$$$
S3724 Velpatasvir.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (139)
1797

>  <Formula> (139)
C49H54N8O8

>  <MolWeight> (139)
883.00186

>  <Cat> (139)
S3724

>  <Name> (139)
Velpatasvir

>  <Synonyms> (139)
GS-5816,VEL

>  <Target> (139)
COVID-19,HCV Protease

>  <Form> (139)
free base

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

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

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/06272414332D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 38  1  1  0  0  0
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M  END
>  <Mol_ID> (140)
1811

>  <Formula> (140)
C27H45N5O5

>  <MolWeight> (140)
519.6767

>  <Cat> (140)
S3733

>  <Name> (140)
Boceprevir

>  <Synonyms> (140)
EBP 520, SCH 503034

>  <Target> (140)
COVID-19,HCV Protease

>  <Form> (140)
free base

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

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

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/06272414332D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   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
  5 10  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
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (141)
1838

>  <Formula> (141)
C11H12O5

>  <MolWeight> (141)
224.20998

>  <Cat> (141)
S3981

>  <Name> (141)
Sinapinic Acid

>  <Synonyms> (141)
Sinapic acid

>  <Target> (141)
ACE,HDAC

>  <Form> (141)
free base

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

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

$$$$
S3835 Loganin.cdx
csChFnd80/06272414332D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  1  0  0  0
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  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
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  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
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 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (142)
1860

>  <Formula> (142)
C17H26O10

>  <MolWeight> (142)
390.38234

>  <Cat> (142)
S3835

>  <Name> (142)
Loganin

>  <Synonyms> (142)
Loganoside

>  <Target> (142)
AChR,BACE,BChE

>  <Form> (142)
free base

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

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

$$$$
S3783 Echinacoside.cdx
csChFnd80/06272414332D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.6781    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4904   10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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
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 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
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 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (143)
1882

>  <Formula> (143)
C35H46O20

>  <MolWeight> (143)
786.72774

>  <Cat> (143)
S3783

>  <Name> (143)
Echinacoside

>  <Synonyms> (143)
N/A

>  <Target> (143)
Tyrosinase

>  <Form> (143)
free base

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

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

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/06272414332D

 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
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    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
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    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
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    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  6 14  2  0  0  0  0
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 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (144)
1922

>  <Formula> (144)
C16H18ClNO4

>  <MolWeight> (144)
323.77142

>  <Cat> (144)
S3800

>  <Name> (144)
Lycorine hydrochloride

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

>  <Target> (144)
ADC Cytotoxin,HCV Protease

>  <Form> (144)
hydrochloride

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

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

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/06272414332D

 58 65  0  0  0  0  0  0  0  0999 V2000
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   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 25  1  1  0  0  0
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 26 33  1  6  0  0  0
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 36 44  1  6  0  0  0
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 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
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 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (145)
1933

>  <Formula> (145)
C41H68O14

>  <MolWeight> (145)
784.97022

>  <Cat> (145)
S3901

>  <Name> (145)
Astragaloside IV

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

>  <Target> (145)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (145)
free base

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

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

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/06272414332D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (146)
1935

>  <Formula> (146)
C20H24O11

>  <MolWeight> (146)
440.39796

>  <Cat> (146)
S3781

>  <Name> (146)
Ginkgolide C

>  <Synonyms> (146)
BN-52022

>  <Target> (146)
MMP

>  <Form> (146)
free base

>  <CAS> (146)
15291-76-6

>  <URL> (146)
http://selleckchem.com/products/ginkgolide-c.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (147)
1957

>  <Formula> (147)
C28H62Cl8N8

>  <MolWeight> (147)
794.46948

>  <Cat> (147)
S3013

>  <Name> (147)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (147)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (147)
CXCR,HIV

>  <Form> (147)
Octahydrochloride

>  <CAS> (147)
155148-31-5

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

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (148)
1971

>  <Formula> (148)
C18H18N2O4

>  <MolWeight> (148)
326.34652

>  <Cat> (148)
S8043

>  <Name> (148)
Scriptaid

>  <Synonyms> (148)
GCK 1026

>  <Target> (148)
HDAC

>  <Form> (148)
free base

>  <CAS> (148)
287383-59-9

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

$$$$
Batimastat (BB-94).cdx
csChFnd80/06272414332D

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>  <Mol_ID> (149)
1977

>  <Formula> (149)
C23H31N3O4S2

>  <MolWeight> (149)
477.63994

>  <Cat> (149)
S7155

>  <Name> (149)
Batimastat (BB-94)

>  <Synonyms> (149)
N/A

>  <Target> (149)
MMP

>  <Form> (149)
free base

>  <CAS> (149)
130370-60-4

>  <URL> (149)
http://selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/06272414332D

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    3.6979    6.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8144    2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (150)
1978

>  <Formula> (150)
C20H28N4O4

>  <MolWeight> (150)
388.46072

>  <Cat> (150)
S7157

>  <Name> (150)
Ilomastat

>  <Synonyms> (150)
GM6001, Galardin

>  <Target> (150)
MMP

>  <Form> (150)
free base

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

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

$$$$
TCID.cdx
csChFnd80/06272414332D

 15 16  0  0  0  0  0  0  0  0999 V2000
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    4.9646    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (151)
1988

>  <Formula> (151)
C9H2Cl4O2

>  <MolWeight> (151)
283.92298

>  <Cat> (151)
S7140

>  <Name> (151)
TCID

>  <Synonyms> (151)
N/A

>  <Target> (151)
DUB

>  <Form> (151)
free base

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

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

$$$$
IU1.cdx
csChFnd80/06272414332D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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 12  8  1  0  0  0  0
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 10 15  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (152)
1990

>  <Formula> (152)
C18H21FN2O

>  <MolWeight> (152)
300.3705432

>  <Cat> (152)
S7134

>  <Name> (152)
IU1

>  <Synonyms> (152)
N/A

>  <Target> (152)
Autophagy,DUB

>  <Form> (152)
free base

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

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

$$$$
LDN-57444.cdx
csChFnd80/06272414332D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (153)
2000

>  <Formula> (153)
C17H11Cl3N2O3

>  <MolWeight> (153)
397.63984

>  <Cat> (153)
S7135

>  <Name> (153)
LDN-57444

>  <Synonyms> (153)
N/A

>  <Target> (153)
DUB

>  <Form> (153)
free base

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

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

$$$$
P005091(P5091) .cdx
csChFnd80/06272414332D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (154)
2004

>  <Formula> (154)
C12H7Cl2NO3S2

>  <MolWeight> (154)
348.22488

>  <Cat> (154)
S7132

>  <Name> (154)
P5091 (P005091)

>  <Synonyms> (154)
N/A

>  <Target> (154)
DUB

>  <Form> (154)
free base

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

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

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/06272414332D

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    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  3  1  0  0  0  0
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  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
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  5 11  1  0  0  0  0
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  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> (155)
2020

>  <Formula> (155)
C26H45NO6S

>  <MolWeight> (155)
499.7036

>  <Cat> (155)
S3865

>  <Name> (155)
Taurochenodeoxycholic acid

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

>  <Target> (155)
Caspase,TNF-alpha

>  <Form> (155)
free base

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

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

$$$$
S3903 Lycorine.cdx
csChFnd80/06272414332D

 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
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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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  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> (156)
2042

>  <Formula> (156)
C16H17NO4

>  <MolWeight> (156)
287.31048

>  <Cat> (156)
S3903

>  <Name> (156)
Lycorine

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

>  <Target> (156)
AChR

>  <Form> (156)
free base

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

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

$$$$
S4935 Asunaprevir.cdx
csChFnd80/06272414332D

 51 55  0  0  0  0  0  0  0  0999 V2000
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    7.9182    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1960    3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5593    5.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8844    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5756   11.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   13.1497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6938   13.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  1  0  0  0  0
 23 29  2  0  0  0  0
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 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
  4 23  1  0  0  0  0
  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
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  1 41  1  6  0  0  0
 40 42  1  1  0  0  0
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 50 51  1  0  0  0  0
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M  END
>  <Mol_ID> (157)
2113

>  <Formula> (157)
C35H46ClN5O9S

>  <MolWeight> (157)
748.28584

>  <Cat> (157)
S4935

>  <Name> (157)
Asunaprevir (BMS-650032)

>  <Synonyms> (157)
BMS-650032

>  <Target> (157)
HCV Protease

>  <Form> (157)
free base

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

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

$$$$
S5015 Simeprevir.cdx
csChFnd80/06272414332D

 55 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (158)
2115

>  <Formula> (158)
C38H47N5O7S2

>  <MolWeight> (158)
749.93908

>  <Cat> (158)
S5015

>  <Name> (158)
Simeprevir (TMC435)

>  <Synonyms> (158)
TMC-435350

>  <Target> (158)
HCV Protease

>  <Form> (158)
free base

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

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

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/06272414332D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
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  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (159)
2176

>  <Formula> (159)
C10H13N5O

>  <MolWeight> (159)
219.24312

>  <Cat> (159)
S4884

>  <Name> (159)
Trans-Zeatin

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

>  <Target> (159)
ERK,JNK,MMP,p38 MAPK

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

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

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/06272414332D

 24 24  0  0  0  0  0  0  0  0999 V2000
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 20 23  1  1  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (160)
2193

>  <Formula> (160)
C12H22O12

>  <MolWeight> (160)
358.29588

>  <Cat> (160)
S4964

>  <Name> (160)
Lactobionic acid

>  <Synonyms> (160)
Galactosylgluconic acid

>  <Target> (160)
MMP

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

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

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/06272414332D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 12  1  0  0  0  0
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 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (161)
2207

>  <Formula> (161)
C15H12O2

>  <MolWeight> (161)
224.25458

>  <Cat> (161)
S4937

>  <Name> (161)
4'-Hydroxychalcone

>  <Synonyms> (161)
P-Cinnamoylphenol

>  <Target> (161)
NF-¦ÊB

>  <Form> (161)
free base

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

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

$$$$
Sodium valproate.cdx
csChFnd80/06272414332D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (162)
2212

>  <Formula> (162)
C8H15NaO2

>  <MolWeight> (162)
166.19327

>  <Cat> (162)
S1168

>  <Name> (162)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (162)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (162)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (162)
Sodium salt

>  <CAS> (162)
1069-66-5

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

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/06272414332D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (163)
2230

>  <Formula> (163)
C18H21N5O2

>  <MolWeight> (163)
339.39164

>  <Cat> (163)
S2868

>  <Name> (163)
Alogliptin (SYR-322) benzoate

>  <Synonyms> (163)
SYR-322

>  <Target> (163)
DPP

>  <Form> (163)
benzoate

>  <CAS> (163)
850649-62-6

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

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/06272414332D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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850649-61-5

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1316214-52-4

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GPR

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885101-89-3

>  <URL> (166)
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M  END
>  <Mol_ID> (168)
2293

>  <Formula> (168)
C25H32N4O7S

>  <MolWeight> (168)
532.60918

>  <Cat> (168)
S7049

>  <Name> (168)
Oprozomib (ONX 0912)

>  <Synonyms> (168)
PR-047

>  <Target> (168)
Proteasome

>  <Form> (168)
free base

>  <CAS> (168)
935888-69-0

>  <URL> (168)
http://selleckchem.com/products/oprozomib-onx-0912.html

$$$$
AZD 2461.cdx
csChFnd80/06272414332D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (169)
2314

>  <Formula> (169)
C22H22FN3O3

>  <MolWeight> (169)
395.4267832

>  <Cat> (169)
S7029

>  <Name> (169)
AZD2461

>  <Synonyms> (169)
N/A

>  <Target> (169)
PARP

>  <Form> (169)
free base

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

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

$$$$
SBC-115076.cdx
csChFnd80/06272414332D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (170)
2317

>  <Formula> (170)
C31H33N3O5

>  <MolWeight> (170)
527.61082

>  <Cat> (170)
S7976

>  <Name> (170)
SBC-115076

>  <Synonyms> (170)
N/A

>  <Target> (170)
PCSK9

>  <Form> (170)
free base

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

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

$$$$
Dorzolamide HCL.cdx
csChFnd80/06272414332D

 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
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
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 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (171)
2341

>  <Formula> (171)
C10H17ClN2O4S3

>  <MolWeight> (171)
360.90098

>  <Cat> (171)
S1375

>  <Name> (171)
Dorzolamide HCl

>  <Synonyms> (171)
MK-507 (L-671152) HCl

>  <Target> (171)
Carbonic Anhydrase

>  <Form> (171)
Hydrochloride

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

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

$$$$
Sodium butyrate.cdx
csChFnd80/06272414332D

  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
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (172)
2367

>  <Formula> (172)
C4H7NaO2

>  <MolWeight> (172)
110.08695

>  <Cat> (172)
S1999

>  <Name> (172)
Sodium butyrate

>  <Synonyms> (172)
NaB, Butanoic acid sodium salt

>  <Target> (172)
Apoptosis related,Autophagy,HDAC

>  <Form> (172)
Sodium Salt

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

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

$$$$
Tranexamic acid.cdx
csChFnd80/06272414332D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (173)
2406

>  <Formula> (173)
C8H15NO2

>  <MolWeight> (173)
157.2102

>  <Cat> (173)
S1875

>  <Name> (173)
Tranexamic Acid

>  <Synonyms> (173)
Transamin

>  <Target> (173)
Others

>  <Form> (173)
free base

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

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

$$$$
P22077.cdx
csChFnd80/06272414332D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2618    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1985    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (174)
2415

>  <Formula> (174)
C12H7F2NO3S2

>  <MolWeight> (174)
315.3156864

>  <Cat> (174)
S7133

>  <Name> (174)
P22077

>  <Synonyms> (174)
N/A

>  <Target> (174)
DUB

>  <Form> (174)
free base

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

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

$$$$
PR-619.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (175)
2416

>  <Formula> (175)
C7H5N5S2

>  <MolWeight> (175)
223.2781

>  <Cat> (175)
S7130

>  <Name> (175)
PR-619

>  <Synonyms> (175)
N/A

>  <Target> (175)
Autophagy,DUB

>  <Form> (175)
free base

>  <CAS> (175)
2645-32-1

>  <URL> (175)
http://selleckchem.com/products/pr-619.html

$$$$
E-64.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (176)
2430

>  <Formula> (176)
C15H27N5O5

>  <MolWeight> (176)
357.40538

>  <Cat> (176)
S7379

>  <Name> (176)
E-64

>  <Synonyms> (176)
N/A

>  <Target> (176)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (176)
free base

>  <CAS> (176)
66701-25-5

>  <URL> (176)
http://selleckchem.com/products/e-64.html

$$$$
Xanthohumol.cdx
csChFnd80/06272414332D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (177)
2436

>  <Formula> (177)
C21H22O5

>  <MolWeight> (177)
354.39638

>  <Cat> (177)
S7889

>  <Name> (177)
Xanthohumol

>  <Synonyms> (177)
N/A

>  <Target> (177)
Acyltransferase,Apoptosis related,CMV,COX

>  <Form> (177)
free base

>  <CAS> (177)
6754-58-1

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

$$$$
AZD3839.cdx
csChFnd80/06272414332D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (178)
2437

>  <Formula> (178)
C24H16F3N5

>  <MolWeight> (178)
431.4125496

>  <Cat> (178)
S7731

>  <Name> (178)
AZD3839

>  <Synonyms> (178)
N/A

>  <Target> (178)
BACE

>  <Form> (178)
free base

>  <CAS> (178)
1227163-84-9

>  <URL> (178)
http://selleckchem.com/products/azd3839.html

$$$$
G007-LK.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (179)
2448

>  <Formula> (179)
C25H16ClN7O3S

>  <MolWeight> (179)
529.95764

>  <Cat> (179)
S7239

>  <Name> (179)
G007-LK

>  <Synonyms> (179)
N/A

>  <Target> (179)
PARP

>  <Form> (179)
free base

>  <CAS> (179)
1380672-07-0

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

$$$$
PF-03084014.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (180)
2476

>  <Formula> (180)
C27H41F2N5O

>  <MolWeight> (180)
489.6441464

>  <Cat> (180)
S8018

>  <Name> (180)
Nirogacestat (PF-03084014)

>  <Synonyms> (180)
PF-3084014

>  <Target> (180)
Apoptosis related,Secretase

>  <Form> (180)
free base

>  <CAS> (180)
1290543-63-3

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

$$$$
VR23.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (181)
2487

>  <Formula> (181)
C19H16ClN5O6S

>  <MolWeight> (181)
477.87824

>  <Cat> (181)
S7933

>  <Name> (181)
VR23

>  <Synonyms> (181)
N/A

>  <Target> (181)
Proteasome

>  <Form> (181)
free base

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

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

$$$$
S3944 Valproic acid.cdx
csChFnd80/06272414332D

 10  9  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (182)
2507

>  <Formula> (182)
C8H16O2

>  <MolWeight> (182)
144.21144

>  <Cat> (182)
S3944

>  <Name> (182)
Valproic acid (VPA)

>  <Synonyms> (182)
2-Propylvaleric Acid, Valproate

>  <Target> (182)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (182)
free base

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

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

$$$$
WT161.cdx
csChFnd80/06272414332D

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free base

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1206731-57-8

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

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NSC 405020

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N/A

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MMP

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free base

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7497-07-6

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

$$$$
SKI II (SphK-I2).cdx
csChFnd80/06272414332D

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SphK-I2

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SPHK

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free base

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312636-16-1

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

$$$$
RGFP966.cdx
csChFnd80/06272414332D

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RGFP966

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N/A

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HDAC

>  <Form> (186)
free base

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

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

$$$$
bentiromide.cdx
csChFnd80/06272414332D

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N/A

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

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

$$$$
terfenadine.cdx
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>  <Mol_ID> (188)
2635

>  <Formula> (188)
C32H41NO2

>  <MolWeight> (188)
471.67344

>  <Cat> (188)
S4353

>  <Name> (188)
Terfenadine

>  <Synonyms> (188)
N/A

>  <Target> (188)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (188)
Free Base

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

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

$$$$
Tasisulam (LY573636).cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (189)
2649

>  <Formula> (189)
C11H6BrCl2NO3S2

>  <MolWeight> (189)
415.11024

>  <Cat> (189)
S7326

>  <Name> (189)
Tasisulam

>  <Synonyms> (189)
LY573636

>  <Target> (189)
Caspase

>  <Form> (189)
free base

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

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

$$$$
RG2833 (RGFP109).cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (190)
2662

>  <Formula> (190)
C20H25N3O2

>  <MolWeight> (190)
339.4314

>  <Cat> (190)
S7292

>  <Name> (190)
RG2833 (RGFP109)

>  <Synonyms> (190)
N/A

>  <Target> (190)
HDAC

>  <Form> (190)
free base

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

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

$$$$
FLI-06.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (191)
2689

>  <Formula> (191)
C25H30N2O5

>  <MolWeight> (191)
438.5161

>  <Cat> (191)
S7399

>  <Name> (191)
FLI-06

>  <Synonyms> (191)
N/A

>  <Target> (191)
Notch

>  <Form> (191)
free base

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

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

$$$$
Atglistatin.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (192)
2691

>  <Formula> (192)
C17H21N3O

>  <MolWeight> (192)
283.36814

>  <Cat> (192)
S7364

>  <Name> (192)
Atglistatin

>  <Synonyms> (192)
N/A

>  <Target> (192)
Lipase

>  <Form> (192)
free base

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

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

$$$$
LM-3229 ME 0328.cdx
csChFnd80/06272414332D

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    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
>  <Mol_ID> (193)
2693

>  <Formula> (193)
C19H19N3O2

>  <MolWeight> (193)
321.37306

>  <Cat> (193)
S7438

>  <Name> (193)
ME0328

>  <Synonyms> (193)
N/A

>  <Target> (193)
PARP

>  <Form> (193)
free base

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

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

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/06272414332D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5530    4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6787    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3160    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5284    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (194)
2694

>  <Formula> (194)
C17H30N2O5

>  <MolWeight> (194)
342.4305

>  <Cat> (194)
S7393

>  <Name> (194)
Aloxistatin (E64d)

>  <Synonyms> (194)
E-64d

>  <Target> (194)
COVID-19,Cysteine Protease

>  <Form> (194)
free base

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

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

$$$$
LM-3267.cdx
csChFnd80/06272414332D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 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
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (195)
2714

>  <Formula> (195)
C19H23N3O3

>  <MolWeight> (195)
341.40422

>  <Cat> (195)
S7473

>  <Name> (195)
Nexturastat A

>  <Synonyms> (195)
N/A

>  <Target> (195)
HDAC

>  <Form> (195)
free base

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

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

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/06272414332D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    2.1000    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
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  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
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (196)
2726

>  <Formula> (196)
C15H26N2O5

>  <MolWeight> (196)
314.37734

>  <Cat> (196)
S7392

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

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

>  <Target> (196)
COVID-19,Cysteine Protease

>  <Form> (196)
free base

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

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

$$$$
Trelagliptin.cdx
csChFnd80/06272414332D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  6  8  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  1  0  0  0
  8  9  3  0  0  0  0
M  END
>  <Mol_ID> (197)
2728

>  <Formula> (197)
C18H20FN5O2

>  <MolWeight> (197)
357.3821032

>  <Cat> (197)
S7513

>  <Name> (197)
Trelagliptin

>  <Synonyms> (197)
SYR-472

>  <Target> (197)
DPP

>  <Form> (197)
free base

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

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

$$$$
Z-FA-FMK.cdx
csChFnd80/06272414332D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.4710    2.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4710    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    2.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    2.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    2.1053    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8387    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    7.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (198)
2743

>  <Formula> (198)
C21H23FN2O4

>  <MolWeight> (198)
386.4167232

>  <Cat> (198)
S7391

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

>  <Synonyms> (198)
(1S)-Z-FA-FMK

>  <Target> (198)
Cysteine Protease

>  <Form> (198)
free base

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

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

$$$$
ML323.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (199)
2750

>  <Formula> (199)
C23H24N6

>  <MolWeight> (199)
384.47686

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S7529

>  <Name> (199)
ML323

>  <Synonyms> (199)
N/A

>  <Target> (199)
DUB

>  <Form> (199)
free base

>  <CAS> (199)
1572414-83-5

>  <URL> (199)
http://selleckchem.com/products/ml323.html

$$$$
AZD9668.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (200)
2754

>  <Formula> (200)
C24H20F3N5O4S

>  <MolWeight> (200)
531.5069096

>  <Cat> (200)
S7218

>  <Name> (200)
Alvelestat (AZD9668)

>  <Synonyms> (200)
Avelestat

>  <Target> (200)
Serine Protease

>  <Form> (200)
free base

>  <CAS> (200)
848141-11-7

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

$$$$
PF-04620110.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (201)
2767

>  <Formula> (201)
C21H24N4O4

>  <MolWeight> (201)
396.43966

>  <Cat> (201)
S7192

>  <Name> (201)
PF-04620110

>  <Synonyms> (201)
N/A

>  <Target> (201)
Acyltransferase,Transferase

>  <Form> (201)
free base

>  <CAS> (201)
1109276-89-2

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

$$$$
PI-1840.cdx
csChFnd80/06272414332D

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   14.8525    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4220    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5991    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1685    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8143    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (202)
2771

>  <Formula> (202)
C22H26N4O3

>  <MolWeight> (202)
394.46684

>  <Cat> (202)
S7462

>  <Name> (202)
PI-1840

>  <Synonyms> (202)
N/A

>  <Target> (202)
Proteasome

>  <Form> (202)
free base

>  <CAS> (202)
1401223-22-0

>  <URL> (202)
http://selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/06272414332D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    5.0820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (203)
2773

>  <Formula> (203)
C8H11ClFNO2S

>  <MolWeight> (203)
239.6948432

>  <Cat> (203)
S7378

>  <Name> (203)
AEBSF HCl

>  <Synonyms> (203)
N/A

>  <Target> (203)
Serine Protease

>  <Form> (203)
Hydrochloride

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

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

$$$$
MALT1 inhibitor.cdx
csChFnd80/06272414332D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    7.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    8.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    9.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   11.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    9.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   10.6731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  6  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (204)
2774

>  <Formula> (204)
C19H17Cl3N4O3

>  <MolWeight> (204)
455.72228

>  <Cat> (204)
S7429

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

>  <Synonyms> (204)
N/A

>  <Target> (204)
MALT

>  <Form> (204)
free base

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

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

$$$$
TAPI-1.cdx
csChFnd80/06272414332D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (205)
2775

>  <Formula> (205)
C26H37N5O5

>  <MolWeight> (205)
499.60248

>  <Cat> (205)
S7434

>  <Name> (205)
TAPI-1

>  <Synonyms> (205)
N/A

>  <Target> (205)
Immunology & Inflammation related,MMP

>  <Form> (205)
free base

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

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

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/06272414332D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (206)
2779

>  <Formula> (206)
C20H38N6O4R

>  <MolWeight> (206)
426.55352

>  <Cat> (206)
S7380

>  <Name> (206)
Leupeptin Hemisulfate

>  <Synonyms> (206)
N/A

>  <Target> (206)
Cathepsin B,Cysteine Protease,Serine Protease

>  <Form> (206)
sulfate

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

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

$$$$
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>  <Mol_ID> (207)
2781

>  <Formula> (207)
C25H21F3N4O3S

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514.5194496

>  <Cat> (207)
S7324

>  <Name> (207)
TMP269

>  <Synonyms> (207)
N/A

>  <Target> (207)
HDAC

>  <Form> (207)
free base

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

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

$$$$
Pepstatin A.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (208)
2789

>  <Formula> (208)
C34H63N5O9

>  <MolWeight> (208)
685.89212

>  <Cat> (208)
S7381

>  <Name> (208)
Pepstatin A

>  <Synonyms> (208)
Pepstatin

>  <Target> (208)
Autophagy,Cysteine Protease,HIV Protease

>  <Form> (208)
free base

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

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

$$$$
SB-3CT.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (209)
2793

>  <Formula> (209)
C15H14O3S2

>  <MolWeight> (209)
306.39986

>  <Cat> (209)
S7430

>  <Name> (209)
SB-3CT

>  <Synonyms> (209)
N/A

>  <Target> (209)
MMP

>  <Form> (209)
free base

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

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

$$$$
PD 151746 .cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (210)
2798

>  <Formula> (210)
C11H8FNO2S

>  <MolWeight> (210)
237.2501232

>  <Cat> (210)
S7424

>  <Name> (210)
PD 151746

>  <Synonyms> (210)
N/A

>  <Target> (210)
Cysteine Protease

>  <Form> (210)
free base

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

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

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/06272414332D

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 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (211)
2802

>  <Formula> (211)
C23H34N3Na2O10P

>  <MolWeight> (211)
589.483461

>  <Cat> (211)
S7382

>  <Name> (211)
Phosphoramidon Disodium Salt

>  <Synonyms> (211)
N/A

>  <Target> (211)
RAAS

>  <Form> (211)
Disodium Salt

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

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

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/06272414332D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (212)
2813

>  <Formula> (212)
C15H22N2O3

>  <MolWeight> (212)
278.34678

>  <Cat> (212)
S7595

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

>  <Synonyms> (212)
N/A

>  <Target> (212)
HDAC

>  <Form> (212)
free base

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

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

$$$$
Z-DEVD-FMK.cdx
csChFnd80/06272414332D

 47 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (213)
2823

>  <Formula> (213)
C31H42FN3O12

>  <MolWeight> (213)
667.6764832

>  <Cat> (213)
S7312

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

>  <Synonyms> (213)
Caspase-3 Inhibitor

>  <Target> (213)
Caspase

>  <Form> (213)
free base

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

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

$$$$
Tasquinimod .cdx
csChFnd80/06272414332D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (214)
2829

>  <Formula> (214)
C20H17F3N2O4

>  <MolWeight> (214)
406.3551896

>  <Cat> (214)
S7617

>  <Name> (214)
Tasquinimod

>  <Synonyms> (214)
ABR-215050

>  <Target> (214)
HDAC

>  <Form> (214)
free base

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

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

$$$$
Anacardic Acid.cdx
csChFnd80/06272414332D

 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
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    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
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    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> (215)
2831

>  <Formula> (215)
C22H36O3

>  <MolWeight> (215)
348.51944

>  <Cat> (215)
S7582

>  <Name> (215)
Anacardic Acid

>  <Synonyms> (215)
6-pentadecylsalicylic Acid

>  <Target> (215)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (215)
free base

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

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

$$$$
MG 101.cdx
csChFnd80/06272414332D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
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 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> (216)
2835

>  <Formula> (216)
C20H37N3O4

>  <MolWeight> (216)
383.52548

>  <Cat> (216)
S7386

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

>  <Synonyms> (216)
Calpain inhibitor-1, Ac-LLnL-CHO

>  <Target> (216)
Cysteine Protease

>  <Form> (216)
Oxalate

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

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

$$$$
Splitomicin.cdx
csChFnd80/06272414332D

 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
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
  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> (217)
2836

>  <Formula> (217)
C13H10O2

>  <MolWeight> (217)
198.2173

>  <Cat> (217)
S7593

>  <Name> (217)
Splitomicin

>  <Synonyms> (217)
N/A

>  <Target> (217)
HDAC

>  <Form> (217)
free base

>  <CAS> (217)
5690-03-9

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

$$$$
GSK650394.cdx
csChFnd80/06272414332D

 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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1957    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 10  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (218)
2844

>  <Formula> (218)
C25H22N2O2

>  <MolWeight> (218)
382.45438

>  <Cat> (218)
S7209

>  <Name> (218)
GSK650394

>  <Synonyms> (218)
N/A

>  <Target> (218)
SGK

>  <Form> (218)
free base

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

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

$$$$
Heparin sodium.cdx
csChFnd80/06272414332D

 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
    3.3214    3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7202    7.3223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   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
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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (219)
2848

>  <Formula> (219)
C33H47N3O39R4S6-8

>  <MolWeight> (219)
1302.11298

>  <Cat> (219)
S1346

>  <Name> (219)
Heparin sodium

>  <Synonyms> (219)
N/A

>  <Target> (219)
Autophagy,Factor Xa,Thrombin

>  <Form> (219)
Sodium salt

>  <CAS> (219)
9041-08-1

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

$$$$
PJ34.cdx
csChFnd80/06272414332D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 18 19  1  0  0  0  0
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 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (220)
2853

>  <Formula> (220)
C17H18ClN3O2

>  <MolWeight> (220)
331.79672

>  <Cat> (220)
S7300

>  <Name> (220)
PJ34 HCl

>  <Synonyms> (220)
N/A

>  <Target> (220)
PARP

>  <Form> (220)
Hydrochloride

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

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

$$$$
3469-LCZ696.cdx
csChFnd80/06272414332D

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A   66
5/2H2O
M  END
>  <Mol_ID> (221)
2866

>  <Formula> (221)
C48H58N6Na3O8R+3

>  <MolWeight> (221)
915.97883

>  <Cat> (221)
S7678

>  <Name> (221)
Sacubitril/valsartan (LCZ696)

>  <Synonyms> (221)
Sacubitril, Valsartan

>  <Target> (221)
Angiotensin Receptor,Apoptosis related,Neprilysin

>  <Form> (221)
Sodium salt hydrate

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

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

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (222)
2869

>  <Formula> (222)
C49H54F2N8O6

>  <MolWeight> (222)
888.9998664

>  <Cat> (222)
S7579

>  <Name> (222)
Ledipasvir (GS5885)

>  <Synonyms> (222)
N/A

>  <Target> (222)
COVID-19,HCV Protease

>  <Form> (222)
free base

>  <CAS> (222)
1256388-51-8

>  <URL> (222)
http://selleckchem.com/products/ledipasvir-gs5885.html

$$$$
CAY10603.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (223)
2883

>  <Formula> (223)
C22H30N4O6

>  <MolWeight> (223)
446.4968

>  <Cat> (223)
S7596

>  <Name> (223)
CAY10603

>  <Synonyms> (223)
BML-281

>  <Target> (223)
HDAC

>  <Form> (223)
free base

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

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

$$$$
LMK-235.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (224)
2887

>  <Formula> (224)
C15H22N2O4

>  <MolWeight> (224)
294.34618

>  <Cat> (224)
S7569

>  <Name> (224)
LMK-235

>  <Synonyms> (224)
N/A

>  <Target> (224)
HDAC

>  <Form> (224)
free base

>  <CAS> (224)
1418033-25-6

>  <URL> (224)
http://selleckchem.com/products/lmk-235.html

$$$$
HPOB.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (225)
2895

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C17H18N2O4

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HPOB

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N/A

>  <Target> (225)
HDAC

>  <Form> (225)
free base

>  <CAS> (225)
1429651-50-2

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

$$$$
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csChFnd80/06272414332D

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M  END
>  <Mol_ID> (226)
2899

>  <Formula> (226)
C23H21N5O3S

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447.50954

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S7555

>  <Name> (226)
Domatinostat (4SC-202)

>  <Synonyms> (226)
N/A

>  <Target> (226)
HDAC

>  <Form> (226)
free base

>  <CAS> (226)
910462-43-0

>  <URL> (226)
http://selleckchem.com/products/4sc-202.html

$$$$
XEN445.cdx
csChFnd80/06272414332D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (227)
2913

>  <Formula> (227)
C18H17F3N2O3R

>  <MolWeight> (227)
366.3343896

>  <Cat> (227)
S7457

>  <Name> (227)
XEN445

>  <Synonyms> (227)
N/A

>  <Target> (227)
Lipase

>  <Form> (227)
free base

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

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

$$$$
Calpeptin.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (228)
2922

>  <Formula> (228)
C20H30N2O4

>  <MolWeight> (228)
362.4632

>  <Cat> (228)
S7396

>  <Name> (228)
Calpeptin

>  <Synonyms> (228)
N/A

>  <Target> (228)
Apoptosis related,Cysteine Protease

>  <Form> (228)
free base

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

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

$$$$
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csChFnd80/06272414332D

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M  END
>  <Mol_ID> (229)
2951

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>  <Mol_ID> (234)
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BPTES

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N/A

>  <Target> (234)
Glutaminase

>  <Form> (234)
free base

>  <CAS> (234)
314045-39-1

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

$$$$
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csChFnd80/06272414332D

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>  <Mol_ID> (235)
2999

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C39H52N4O6

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

>  <Synonyms> (235)
N/A

>  <Target> (235)
Secretase

>  <Form> (235)
free base

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

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

$$$$
NVP-TNKS656.cdx
csChFnd80/06272414332D

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>  <Mol_ID> (236)
3033

>  <Formula> (236)
C27H34N4O5

>  <MolWeight> (236)
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>  <Cat> (236)
S7238

>  <Name> (236)
NVP-TNKS656

>  <Synonyms> (236)
N/A

>  <Target> (236)
PARP

>  <Form> (236)
free base

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

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

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/06272414332D

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C21H28FN3O7

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>  <Cat> (237)
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>  <Name> (237)
Z-VAD(OH)-FMK (Caspase Inhibitor VI)

>  <Synonyms> (237)
N/A

>  <Target> (237)
Caspase

>  <Form> (237)
free base

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

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

$$$$
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csChFnd80/06272414332D

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    6.0791    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5039    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2076    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.6024    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
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  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 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 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
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (238)
3054

>  <Formula> (238)
C26H25F2N3O6

>  <MolWeight> (238)
513.4900064

>  <Cat> (238)
S7311

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

>  <Synonyms> (238)
Quinoline-Val-Asp-Difluorophenoxymethylketone

>  <Target> (238)
Caspase,HIV

>  <Form> (238)
free base

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

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

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/06272414332D

 30 31  0  0  0  0  0  0  0  0999 V2000
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    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (239)
3117

>  <Formula> (239)
C20H22N2O7S

>  <MolWeight> (239)
434.46288

>  <Cat> (239)
S8136

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

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

>  <Target> (239)
Serine Protease

>  <Form> (239)
Free Base

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

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

$$$$
FPS-ZM1.cdx
csChFnd80/06272414332D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 11  1  0  0  0  0
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M  END
>  <Mol_ID> (240)
3118

>  <Formula> (240)
C20H22ClNO

>  <MolWeight> (240)
327.84778

>  <Cat> (240)
S8185

>  <Name> (240)
FPS-ZM1

>  <Synonyms> (240)
N/A

>  <Target> (240)
Beta Amyloid,Gamma-secretase

>  <Form> (240)
free base

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

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

$$$$
IMR-1.cdx
csChFnd80/06272414332D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 12  8  1  0  0  0  0
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M  END
>  <Mol_ID> (241)
3149

>  <Formula> (241)
C15H15NO5S2

>  <MolWeight> (241)
353.4133

>  <Cat> (241)
S8280

>  <Name> (241)
IMR-1

>  <Synonyms> (241)
N/A

>  <Target> (241)
Notch

>  <Form> (241)
free base

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

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

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/06272414332D

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   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (242)
3161

>  <Formula> (242)
C26H27F4N3O7

>  <MolWeight> (242)
569.5020928

>  <Cat> (242)
S7775

>  <Name> (242)
Emricasan (IDN-6556)

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

>  <Target> (242)
Antiviral,Caspase

>  <Form> (242)
free base

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

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

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/06272414332D

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  8  9  1  0  0  0  0
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 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (243)
3164

>  <Formula> (243)
C26H28N4O4S

>  <MolWeight> (243)
492.58992

>  <Cat> (243)
S7625

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

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

>  <Target> (243)
Apoptosis related,PARP

>  <Form> (243)
4-?methylbenzen

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

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

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/06272414332D

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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (244)
3166

>  <Formula> (244)
C13H7Cl2N3O

>  <MolWeight> (244)
292.12018

>  <Cat> (244)
S8323

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

>  <Synonyms> (244)
N/A

>  <Target> (244)
HDAC

>  <Form> (244)
free base

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

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

$$$$
Epoxomicin.cdx
csChFnd80/06272414332D

 39 39  0  0  0  0  0  0  0  0999 V2000
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 37 38  2  0  0  0  0
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  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (245)
3175

>  <Formula> (245)
C28H50N4O7

>  <MolWeight> (245)
554.7192

>  <Cat> (245)
S7038

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

>  <Synonyms> (245)
Aids010837

>  <Target> (245)
Apoptosis related,Proteasome

>  <Form> (245)
free base

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

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

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/06272414332D

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   13.3368    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    2.0927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  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 18  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  2  0  0  0  0
 18 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (246)
3176

>  <Formula> (246)
C19H18F5N5O5S

>  <MolWeight> (246)
523.433736

>  <Cat> (246)
S8173

>  <Name> (246)
Verubecestat (MK-8931) Trifluoroacetate

>  <Synonyms> (246)
MK-8931

>  <Target> (246)
BACE

>  <Form> (246)
Trifluoroacetat

>  <CAS> (246)
2095432-65-6

>  <URL> (246)
http://selleckchem.com/products/verubecestat-mk-8931.html

$$$$
Shikonin.cdx
csChFnd80/06272414332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    2.1000    0.0000 C   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
  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
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (247)
3192

>  <Formula> (247)
C16H16O5

>  <MolWeight> (247)
288.29524

>  <Cat> (247)
S8279

>  <Name> (247)
Shikonin (C.I. 75535)

>  <Synonyms> (247)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (247)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (247)
free base

>  <CAS> (247)
54952-43-1

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

$$$$

csChFnd80/06272414332D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5509    2.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    4.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    4.2159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7633    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1260    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9049    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7633    4.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2317    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9720    4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    2.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  2  0  0  0  0
  7  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 14  6  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 18 11  1  0  0  0  0
 12 17  1  0  0  0  0
 21 13  1  0  0  0  0
 14 22  1  0  0  0  0
 24 15  2  0  0  0  0
 23 16  1  0  0  0  0
 17 19  1  0  0  0  0
 20 18  1  0  0  0  0
 19 20  1  0  0  0  0
 22 21  2  0  0  0  0
 25 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (248)
3236

>  <Formula> (248)
C20H25N3O2

>  <MolWeight> (248)
339.4314

>  <Cat> (248)
S1073

>  <Name> (248)
BML-210 (CAY10433)

>  <Synonyms> (248)
N/A

>  <Target> (248)
HDAC

>  <Form> (248)
Free Base

>  <CAS> (248)
537034-17-6

>  <URL> (248)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
BGP-15.cdx
csChFnd80/06272414332D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.2476    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8849    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8849    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3098    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7347    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7347    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9471    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1595    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3720    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5844    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1595    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (249)
3241

>  <Formula> (249)
C14H24Cl2N4O2

>  <MolWeight> (249)
351.27196

>  <Cat> (249)
S8370

>  <Name> (249)
BGP-15 2HCl

>  <Synonyms> (249)
N/A

>  <Target> (249)
PARP

>  <Form> (249)
dihydrochloride

>  <CAS> (249)
66611-37-8

>  <URL> (249)
http://selleckchem.com/products/bgp-15.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/06272414332D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6746    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3119    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3119    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8033    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7401    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (250)
3248

>  <Formula> (250)
C19H31N3O6

>  <MolWeight> (250)
397.46594

>  <Cat> (250)
S7420

>  <Name> (250)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (250)
Cathepsin B Inhibitor IV

>  <Target> (250)
Cathepsin B,Cysteine Protease

>  <Form> (250)
free base

>  <CAS> (250)
147859-80-1

>  <URL> (250)
http://selleckchem.com/products/ca-074-methyl-ester.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/06272414332D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.1900    5.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6149    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6149    5.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    6.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6756    4.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (251)
3267

>  <Formula> (251)
C26H28N4O

>  <MolWeight> (251)
412.52672

>  <Cat> (251)
S8193

>  <Name> (251)
Lanabecestat (AZD3293)

>  <Synonyms> (251)
LY3314814

>  <Target> (251)
BACE

>  <Form> (251)
free base

>  <CAS> (251)
1383982-64-6

>  <URL> (251)
http://selleckchem.com/products/azd3293-ly3314814.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/06272414332D

 15 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (252)
3273

>  <Formula> (252)
C10H9NaO4

>  <MolWeight> (252)
216.16583

>  <Cat> (252)
S4740

>  <Name> (252)
Sodium ferulate

>  <Synonyms> (252)
Ferulic acid sodium salt

>  <Target> (252)
5-HT Receptor

>  <Form> (252)
Sodium salt

>  <CAS> (252)
24276-84-4

>  <URL> (252)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
LY3039478.cdx
csChFnd80/06272414332D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (253)
3275

>  <Formula> (253)
C22H23F3N4O4

>  <MolWeight> (253)
464.4376296

>  <Cat> (253)
S7169

>  <Name> (253)
Crenigacestat (LY3039478)

>  <Target> (253)
Gamma-secretase,Notch

>  <Form> (253)
free base

>  <CAS> (253)
1421438-81-4

>  <URL> (253)
http://selleckchem.com/products/ly3039478.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/06272414332D

 26 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (254)
3296

>  <Formula> (254)
C14H17Cl2N5O4S

>  <MolWeight> (254)
422.28688

>  <Cat> (254)
S8457

>  <Name> (254)
UK-371804 HCl

>  <Synonyms> (254)
UK-371804 HCl

>  <Target> (254)
Serine Protease

>  <Form> (254)
hydrochloride

>  <CAS> (254)
256476-36-5

>  <URL> (254)
http://selleckchem.com/products/uk-371804-hcl.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/06272414332D

 33 35  0  0  0  0  0  0  0  0999 V2000
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1140964-99-3

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http://selleckchem.com/products/e7449.html

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1262417-51-5

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

>  <Target> (259)
Caspase

>  <Form> (259)
free base

>  <CAS> (259)
169332-60-9

>  <URL> (259)
http://selleckchem.com/products/ac-devd-cho.html

$$$$
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>  <Name> (260)
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>  <Target> (260)
BACE

>  <Form> (260)
free base

>  <CAS> (260)
1286770-55-5

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

$$$$
Omarigliptin (MK-3102).cdx
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Omarigliptin (MK-3102)

>  <Synonyms> (261)
N/A

>  <Target> (261)
DPP

>  <Form> (261)
free base

>  <CAS> (261)
1226781-44-7

>  <URL> (261)
http://selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
TMP195.cdx
csChFnd80/06272414332D

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HDAC

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free base

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1314891-22-9

>  <URL> (262)
http://selleckchem.com/products/tmp195.html

$$$$
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    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (264)
3406

>  <Formula> (264)
C24H27N3O2

>  <MolWeight> (264)
389.49008

>  <Cat> (264)
S8420

>  <Name> (264)
R-IMPP

>  <Synonyms> (264)
N/A

>  <Target> (264)
PCSK9

>  <Form> (264)
free base

>  <CAS> (264)
2133832-83-2

>  <URL> (264)
http://selleckchem.com/products/r-impp.html

$$$$
ACY-738.cdx
csChFnd80/06272414332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  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
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  7  1  0  0  0  0
M  END
>  <Mol_ID> (265)
3431

>  <Formula> (265)
C14H14N4O2

>  <MolWeight> (265)
270.28656

>  <Cat> (265)
S8648

>  <Name> (265)
ACY-738

>  <Synonyms> (265)
N/A

>  <Target> (265)
HDAC

>  <Form> (265)
free base

>  <CAS> (265)
1375465-91-0

>  <URL> (265)
http://selleckchem.com/products/acy-738.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/06272414332D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (266)
3491

>  <Formula> (266)
C6H6O4

>  <MolWeight> (266)
142.10944

>  <Cat> (266)
S5174

>  <Name> (266)
Kojic acid

>  <Synonyms> (266)
N/A

>  <Target> (266)
Fungal,Tyrosinase

>  <Form> (266)
free base

>  <CAS> (266)
501-30-4

>  <URL> (266)
http://selleckchem.com/products/kojic-acid.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/06272414332D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
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 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (267)
3517

>  <Formula> (267)
C22H24N2O8

>  <MolWeight> (267)
444.43456

>  <Cat> (267)
S5159

>  <Name> (267)
Doxycycline

>  <Synonyms> (267)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (267)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,MMP

>  <Form> (267)
free base

>  <CAS> (267)
564-25-0

>  <URL> (267)
http://selleckchem.com/products/doxycycline.html

$$$$
NGP 555.cdx
csChFnd80/06272414332D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8205    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.5912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    6.4746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    6.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0659    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6353    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  9  2  0  0  0  0
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 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (268)
3520

>  <Formula> (268)
C23H23FN4S

>  <MolWeight> (268)
406.5189232

>  <Cat> (268)
S8603

>  <Name> (268)
NGP 555

>  <Synonyms> (268)
N/A

>  <Target> (268)
Secretase

>  <Form> (268)
free base

>  <CAS> (268)
1304630-27-0

>  <URL> (268)
http://selleckchem.com/products/npg-555.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/06272414332D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4221    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (269)
3522

>  <Formula> (269)
C25H39NO3

>  <MolWeight> (269)
401.58206

>  <Cat> (269)
S4930

>  <Name> (269)
Cetilistat

>  <Synonyms> (269)
ATL962

>  <Target> (269)
Lipase

>  <Form> (269)
free base

>  <CAS> (269)
282526-98-1

>  <URL> (269)
http://selleckchem.com/products/cetilistat.html

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (270)
3534

>  <Formula> (270)
C22H26FN5O6

>  <MolWeight> (270)
475.4701432

>  <Cat> (270)
S5063

>  <Name> (270)
Trelagliptin succinate

>  <Synonyms> (270)
SYR472

>  <Target> (270)
DPP

>  <Form> (270)
succinate

>  <CAS> (270)
1029877-94-8

>  <URL> (270)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/06272414332D

 56 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (271)
3562

>  <Formula> (271)
C40H52Cl2N8O6

>  <MolWeight> (271)
811.79688

>  <Cat> (271)
S5062

>  <Name> (271)
Daclatasvir Dihydrochloride

>  <Synonyms> (271)
N/A

>  <Target> (271)
HCV Protease

>  <Form> (271)
dihydrochloride

>  <CAS> (271)
1009119-65-6

>  <URL> (271)
https://www.selleckchem.com/products/daclatasvir-dihydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (272)
3564

>  <Formula> (272)
C23H38N6O6S

>  <MolWeight> (272)
526.64942

>  <Cat> (272)
S5074

>  <Name> (272)
Argatroban Monohydrate

>  <Synonyms> (272)
Argatroban hydrate, Argipidine,MCI-9038 Monohydrate

>  <Target> (272)
Thrombin

>  <CAS> (272)
141396-28-3

>  <URL> (272)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/06272414332D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4915    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7253    4.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9335    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (273)
3567

>  <Formula> (273)
C16H15F6N5O

>  <MolWeight> (273)
407.3136192

>  <Cat> (273)
S5079

>  <Name> (273)
Sitagliptin

>  <Synonyms> (273)
MK-0431

>  <Target> (273)
DPP

>  <Form> (273)
free base

>  <CAS> (273)
486460-32-6

>  <URL> (273)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/06272414332D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.8839    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  0  0  0  0
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 16  2  1  0  0  0  0
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 11  3  1  0  0  0  0
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 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
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 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
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 30 11  1  0  0  0  0
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M  END
>  <Mol_ID> (274)
3622

>  <Formula> (274)
C20H20FKN6O5

>  <MolWeight> (274)
482.5067032

>  <Cat> (274)
S5245

>  <Name> (274)
Raltegravir potassium

>  <Synonyms> (274)
MK-0518 potassium

>  <Target> (274)
Integrase

>  <Form> (274)
potassium salt

>  <CAS> (274)
871038-72-1

>  <URL> (274)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/06272414332D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (275)
3625

>  <Formula> (275)
C10H13FN2O5

>  <MolWeight> (275)
260.2190232

>  <Cat> (275)
S5307

>  <Name> (275)
PSI-6206 (GS-331007)

>  <Synonyms> (275)
RO-2433

>  <Target> (275)
HCV Protease

>  <Form> (275)
free base

>  <CAS> (275)
863329-66-2

>  <URL> (275)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/06272414332D

 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (276)
3626

>  <Formula> (276)
C50H67N7O8

>  <MolWeight> (276)
894.10908

>  <Cat> (276)
S5403

>  <Name> (276)
Ombitasvir (ABT-267)

>  <Synonyms> (276)
N/A

>  <Target> (276)
HCV Protease

>  <Form> (276)
free base

>  <CAS> (276)
1258226-87-7

>  <URL> (276)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (277)
3627

>  <Formula> (277)
C40H43N7O7S

>  <MolWeight> (277)
765.87712

>  <Cat> (277)
S5404

>  <Name> (277)
Paritaprevir (ABT-450)

>  <Synonyms> (277)
N/A

>  <Target> (277)
HCV Protease

>  <Form> (277)
free base

>  <CAS> (277)
1216941-48-8

>  <URL> (277)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (278)
3658

>  <Formula> (278)
C26H27N3O5S

>  <MolWeight> (278)
493.57468

>  <Cat> (278)
S5402

>  <Name> (278)
Dasabuvir (ABT-333)

>  <Synonyms> (278)
N/A

>  <Target> (278)
HCV Protease

>  <Form> (278)
free base

>  <CAS> (278)
1132935-63-7

>  <URL> (278)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/06272414332D

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    9.4889    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    4.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137    2.1134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0640    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 13  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (279)
3668

>  <Formula> (279)
C13H11N2NaO2

>  <MolWeight> (279)
250.22841

>  <Cat> (279)
S5252

>  <Name> (279)
Ozagrel sodium

>  <Synonyms> (279)
KCT-0809, Cataclot, Xanbo

>  <Target> (279)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (279)
sodium

>  <CAS> (279)
189224-26-8

>  <URL> (279)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5250 Darunavir.cdx
csChFnd80/06272414332D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    3.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
  5  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
  6  4  1  0  0  0  0
 26  4  1  0  0  0  0
  4 39  1  1  0  0  0
 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 12 11  1  0  0  0  0
 11 24  1  6  0  0  0
 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 29  2  0  0  0  0
 25 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (280)
3684

>  <Formula> (280)
C27H37N3O7S

>  <MolWeight> (280)
547.66358

>  <Cat> (280)
S5250

>  <Name> (280)
Darunavir

>  <Synonyms> (280)
TMC114,DRV

>  <Target> (280)
COVID-19,HIV Protease

>  <Form> (280)
free base

>  <CAS> (280)
206361-99-1

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

$$$$
S5286 Ramatroban.cdx
csChFnd80/06272414332D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611    5.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    4.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9694    5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (281)
3689

>  <Formula> (281)
C21H21FN2O4S

>  <MolWeight> (281)
416.4658432

>  <Cat> (281)
S5286

>  <Name> (281)
Ramatroban

>  <Synonyms> (281)
BAY u 3405

>  <Target> (281)
Prostaglandin Receptor

>  <Form> (281)
free base

>  <CAS> (281)
116649-85-5

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

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/06272414332D

 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> (282)
3814

>  <Formula> (282)
C12H9ClO2S

>  <MolWeight> (282)
252.71666

>  <Cat> (282)
S5438

>  <Name> (282)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (282)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (282)
HDAC

>  <Form> (282)
free base

>  <CAS> (282)
1623-93-4

>  <URL> (282)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5465 Morroniside.cdx
csChFnd80/06272414332D

 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> (283)
3834

>  <Formula> (283)
C17H26O11

>  <MolWeight> (283)
406.38174

>  <Cat> (283)
S5465

>  <Name> (283)
Morroniside

>  <Synonyms> (283)
N/A

>  <Target> (283)
MMP,Pyroptosis

>  <Form> (283)
free base

>  <CAS> (283)
25406-64-8

>  <URL> (283)
http://selleckchem.com/products/morroniside.html

$$$$
S5543 1, 10-Phenanthroline monohydrate.cdx
csChFnd80/06272414332D

 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> (284)
3863

>  <Formula> (284)
C12H10N2O

>  <MolWeight> (284)
198.2206

>  <Cat> (284)
S5543

>  <Name> (284)
1, 10-Phenanthroline monohydrate

>  <Synonyms> (284)
Phenanthroline monohydrate

>  <Target> (284)
MMP

>  <Form> (284)
hydrate

>  <CAS> (284)
5144-89-8

>  <URL> (284)
http://selleckchem.com/products/1-10-phenanthroline-monohydrate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/06272414332D

 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> (285)
3886

>  <Formula> (285)
C7H4O6

>  <MolWeight> (285)
184.10306

>  <Cat> (285)
S5579

>  <Name> (285)
Chelidonic acid

>  <Synonyms> (285)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (285)
Caspase,Decarboxylase,Immunology & Inflammation related,Interleukins,NF-¦ÊB

>  <Form> (285)
free base

>  <CAS> (285)
99-32-1

>  <URL> (285)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5584 Citronellol.cdx
csChFnd80/06272414332D

 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> (286)
3890

>  <Formula> (286)
C10H20O

>  <MolWeight> (286)
156.2652

>  <Cat> (286)
S5584

>  <Name> (286)
Citronellol

>  <Synonyms> (286)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (286)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (286)
free base

>  <CAS> (286)
106-22-9

>  <URL> (286)
http://selleckchem.com/products/citronellol.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/06272414332D

 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> (287)
3939

>  <Formula> (287)
C23H22ClN5O3

>  <MolWeight> (287)
451.90548

>  <Cat> (287)
S5388

>  <Name> (287)
Betrixaban

>  <Synonyms> (287)
PRT054021

>  <Target> (287)
Factor Xa

>  <Form> (287)
free base

>  <CAS> (287)
330942-05-7

>  <URL> (287)
https://www.selleckchem.com/products/betrixaban.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/06272414332D

 40 41  0  0  0  0  0  0  0  0999 V2000
    9.7129    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    8.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    4.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.9051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.8048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9264    4.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    4.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7809    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7809    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5687    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3519    6.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9942    7.0086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9264    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5286    4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5286    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9465    4.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    0.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9465    2.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (288)
3940

>  <Formula> (288)
C27H26ClN5O7

>  <MolWeight> (288)
567.97764

>  <Cat> (288)
S5389

>  <Name> (288)
Betrixaban maleate

>  <Synonyms> (288)
N/A

>  <Target> (288)
Factor Xa

>  <Form> (288)
maleate

>  <CAS> (288)
936539-80-9

>  <URL> (288)
https://www.selleckchem.com/products/betrixaban-maleate.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/06272414332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (289)
3953

>  <Formula> (289)
C10H7N3O4S

>  <MolWeight> (289)
265.24528

>  <Cat> (289)
S5394

>  <Name> (289)
Tizoxanide

>  <Synonyms> (289)
Desacetyl-nitazoxanide

>  <Target> (289)
HCV Protease

>  <Form> (289)
free base

>  <CAS> (289)
173903-47-4

>  <URL> (289)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/06272414332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    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
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M  END
>  <Mol_ID> (290)
3980

>  <Formula> (290)
C9H10O5

>  <MolWeight> (290)
198.1727

>  <Cat> (290)
S5550

>  <Name> (290)
Ethyl gallate

>  <Synonyms> (290)
Phyllemblin, gallic acid ethyl ester

>  <Target> (290)
Bcl-2,Caspase

>  <CAS> (290)
831-61-8

>  <URL> (290)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$
Edoxaban.cdx
csChFnd80/06272414332D

 49 51  0  0  0  0  0  0  0  0999 V2000
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 39 40  2  0  0  0  0
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 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (291)
3994

>  <Formula> (291)
C31H40ClN7O8S2

>  <MolWeight> (291)
738.2744

>  <Cat> (291)
S7280

>  <Name> (291)
Edoxaban tosylate Monohydrate

>  <Synonyms> (291)
DU-176b

>  <Target> (291)
Factor Xa

>  <Form> (291)
Tosylate hydrate

>  <CAS> (291)
1229194-11-9

>  <URL> (291)
http://selleckchem.com/products/edoxaban.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/06272414332D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (292)
4006

>  <Formula> (292)
C8H6N2O

>  <MolWeight> (292)
146.14604

>  <Cat> (292)
S9360

>  <Name> (292)
4-Hydroxyquinazoline

>  <Synonyms> (292)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (292)
PARP

>  <Form> (292)
free base

>  <CAS> (292)
491-36-1

>  <URL> (292)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$

csChFnd80/06272414332D

 41 45  0  0  0  0  0  0  0  0999 V2000
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 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  6  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (293)
4036

>  <Formula> (293)
C32H40O8

>  <MolWeight> (293)
552.6552

>  <Cat> (293)
S9410

>  <Name> (293)
Euphorbia factor L1

>  <Target> (293)
Apoptosis related

>  <CAS> (293)
76376-43-7

>  <URL> (293)
https://www.selleckchem.com/products/euphorbia-factor-l1.html

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/06272414332D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8400    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9260    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9260    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    1.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    6.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    6.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  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
  7  4  1  0  0  0  0
 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
 13 12  2  0  0  0  0
 22 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 23 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (294)
4045

>  <Formula> (294)
C20H20O8

>  <MolWeight> (294)
388.368

>  <Cat> (294)
S9421

>  <Name> (294)
Demethylnobiletin

>  <Synonyms> (294)
5-Demethylnobiletin

>  <Target> (294)
Leukotriene,Lipoxygenase

>  <Form> (294)
free base

>  <CAS> (294)
2174-59-6

>  <URL> (294)
https://www.selleckchem.com/products/demethylnobiletin.html

$$$$

csChFnd80/06272414332D

 14 13  0  0  0  0  0  0  0  0999 V2000
   10.9527    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674    1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (295)
4103

>  <Formula> (295)
C8H16N2O4

>  <MolWeight> (295)
204.22364

>  <Cat> (295)
S5905

>  <Name> (295)
Suberohydroxamic acid

>  <Synonyms> (295)
suberic bishydroxamic acid

>  <Target> (295)
HDAC

>  <Form> (295)
Free Base

>  <CAS> (295)
38937-66-5

>  <URL> (295)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/06272414332D

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3023    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5812    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4349    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7937    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.0679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.3291    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  3  0  0  0  0
 23 27  1  6  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (296)
4107

>  <Formula> (296)
C19H25N7O2

>  <MolWeight> (296)
383.4475

>  <Cat> (296)
S5909

>  <Name> (296)
Anagliptin

>  <Synonyms> (296)
N/A

>  <Target> (296)
DPP

>  <Form> (296)
Free Base

>  <CAS> (296)
739366-20-2

>  <URL> (296)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/06272414332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 F   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
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (297)
4132

>  <Formula> (297)
C16H11Cl2FO2

>  <MolWeight> (297)
325.1617432

>  <Cat> (297)
S7323

>  <Name> (297)
Itanapraced (CHF 5074)

>  <Synonyms> (297)
CSP-1103

>  <Target> (297)
Secretase,Secretase

>  <Form> (297)
Free Base

>  <CAS> (297)
749269-83-8

>  <URL> (297)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/06272414332D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3668    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0120    2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2654    5.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    5.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0080    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  1 20  1  1  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (298)
4139

>  <Formula> (298)
C16H15FN4O

>  <MolWeight> (298)
298.3149032

>  <Cat> (298)
S8592

>  <Name> (298)
Pamiparib (BGB-290)

>  <Synonyms> (298)
N/A

>  <Target> (298)
PARP

>  <Form> (298)
Free Base

>  <CAS> (298)
1446261-44-4

>  <URL> (298)
http://www.selleckchem.com/products/bgb-290.html

$$$$
S9052 Auraptene.cdx
csChFnd80/06272414332D

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.3382    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7644    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9767    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (299)
4188

>  <Formula> (299)
C19H22O3

>  <MolWeight> (299)
298.37618

>  <Cat> (299)
S9052

>  <Name> (299)
Auraptene

>  <Synonyms> (299)
7-geranyloxycoumarin

>  <Target> (299)
Immunology & Inflammation related,Interleukins,MMP

>  <Form> (299)
free base

>  <CAS> (299)
495-02-3

>  <URL> (299)
https://www.selleckchem.com/products/auraptene.html

$$$$
S9075 Mulberroside A.cdx
csChFnd80/06272414332D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    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
    9.6995    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
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3992    6.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3992    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8242    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    4.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8242    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1868    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 38  1  0  0  0  0
 30 29  1  1  0  0  0
 25 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (300)
4210

>  <Formula> (300)
C26H32O14

>  <MolWeight> (300)
568.52388

>  <Cat> (300)
S9075

>  <Name> (300)
Mulberroside A

>  <Synonyms> (300)
FM74212

>  <Target> (300)
Caspase,ERK,Interleukins,JNK,NF-¦ÊB,p38 MAPK,TNF-alpha

>  <Form> (300)
free base

>  <CAS> (300)
102841-42-9

>  <URL> (300)
https://www.selleckchem.com/products/mulberroside-a.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/06272414332D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2747    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 26  1  6  0  0  0
 10  4  1  0  0  0  0
  6  4  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6  8  1  0  0  0  0
 16  6  1  0  0  0  0
 12  7  2  0  0  0  0
 15  7  1  0  0  0  0
 18  9  1  0  0  0  0
 11  9  2  0  0  0  0
 14 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 12  1  0  0  0  0
 20 11  1  0  0  0  0
 13 15  1  0  0  0  0
 23 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (301)
4224

>  <Formula> (301)
C20H24NO4+

>  <MolWeight> (301)
342.40886

>  <Cat> (301)
S9089

>  <Name> (301)
Magnoflorine

>  <Synonyms> (301)
Escholin, Thalictrin

>  <Target> (301)
Tyrosinase

>  <Form> (301)
free base

>  <CAS> (301)
2141-09-5

>  <URL> (301)
https://www.selleckchem.com/products/magnoflorine.html

$$$$
S9095 Senegenin.cdx
csChFnd80/06272414332D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.6534    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6534    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8658    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0782    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2906    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0782    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5570    4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3568    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358    7.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8658    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2286    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5913    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8036    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8036    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8036    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    4.9000    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12  7  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  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
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 27 20  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  0  0  0  0
 17 29  2  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 34 16  1  0  0  0  0
  1 34  1  0  0  0  0
 34 35  1  1  0  0  0
 20 36  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 16 39  1  6  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (302)
4230

>  <Formula> (302)
C30H45ClO6

>  <MolWeight> (302)
537.1277

>  <Cat> (302)
S9095

>  <Name> (302)
Senegenin

>  <Synonyms> (302)
Tenuigenin

>  <Target> (302)
Immunology & Inflammation related

>  <Form> (302)
free base

>  <CAS> (302)
2469-34-3

>  <URL> (302)
https://www.selleckchem.com/products/senegenin.html

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/06272414332D

 40 44  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.7725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747    3.8725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    5.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.0366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4214    7.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3026    6.1682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6853    6.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0043    5.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7137    4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575    8.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.2725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.8725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8012    4.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7731    7.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    7.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6825    3.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652    3.9926    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  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
 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
 20 22  1  0  0  0  0
 16 23  1  6  0  0  0
 15 24  2  0  0  0  0
 11 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
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  2  0  0  0  0
 18 31  1  0  0  0  0
 26 32  1  1  0  0  0
 19 33  1  0  0  0  0
 20 33  1  0  0  0  0
 10 34  1  6  0  0  0
 27 35  1  1  0  0  0
  7 36  1  6  0  0  0
 19 37  1  6  0  0  0
 31 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (303)
4231

>  <Formula> (303)
C32H50O5

>  <MolWeight> (303)
514.7364

>  <Cat> (303)
S9097

>  <Name> (303)
Alisol B Acetate

>  <Target> (303)
Caspase

>  <Form> (303)
free base

>  <CAS> (303)
26575-95-1

>  <URL> (303)
https://www.selleckchem.com/products/alisol-b-acetate.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/06272414332D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    8.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    4.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9362    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.0000    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (304)
4243

>  <Formula> (304)
C16H12O7

>  <MolWeight> (304)
316.26228

>  <Cat> (304)
S9111

>  <Name> (304)
Isorhamnetin

>  <Synonyms> (304)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (304)
Tyrosinase

>  <Form> (304)
free base

>  <CAS> (304)
480-19-3

>  <URL> (304)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9162 Rubimaillin.cdx
csChFnd80/06272414332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.7915    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    6.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044    5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    8.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    6.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232    3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295    1.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    7.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    0.0000    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
  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  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (305)
4282

>  <Formula> (305)
C17H16O4

>  <MolWeight> (305)
284.30654

>  <Cat> (305)
S9162

>  <Name> (305)
Rubimaillin

>  <Synonyms> (305)
Mollugin

>  <Target> (305)
Acyltransferase

>  <CAS> (305)
55481-88-4

>  <URL> (305)
https://www.selleckchem.com/products/rubimaillin.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/06272414332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    5.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    3.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7930    6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    7.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    2.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112    7.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    9.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    1.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7082    2.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8307    4.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    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
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (306)
4364

>  <Formula> (306)
C10H13N5O5

>  <MolWeight> (306)
283.24072

>  <Cat> (306)
S9275

>  <Name> (306)
Isoguanosine

>  <Synonyms> (306)
Crotonoside

>  <Target> (306)
FLT3,HDAC

>  <Form> (306)
free base

>  <CAS> (306)
1818-71-9

>  <URL> (306)
https://www.selleckchem.com/products/isoguanosine.html

$$$$
S9276 Alisol B.cdx
csChFnd80/06272414332D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    7.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    6.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5049    4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28  6  1  0  0  0  0
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 18  9  1  0  0  0  0
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M  END
>  <Mol_ID> (307)
4366

>  <Formula> (307)
C30H48O4

>  <MolWeight> (307)
472.69972

>  <Cat> (307)
S9276

>  <Name> (307)
Alisol B

>  <Target> (307)
Bcl-2,Caspase

>  <Form> (307)
free base

>  <CAS> (307)
18649-93-9

>  <URL> (307)
https://www.selleckchem.com/products/alisol-b.html

$$$$
S9284 Aloesin.cdx
csChFnd80/06272414332D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    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  2  2  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  6 13  1  0  0  0  0
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  8 15  1  0  0  0  0
  8 16  1  1  0  0  0
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 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
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 15 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  1  0  0  0
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 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (308)
4373

>  <Formula> (308)
C19H22O9

>  <MolWeight> (308)
394.37258

>  <Cat> (308)
S9284

>  <Name> (308)
Aloesin

>  <Synonyms> (308)
Aloe resin B

>  <Target> (308)
Tyrosinase

>  <Form> (308)
free base

>  <CAS> (308)
30861-27-9

>  <URL> (308)
https://www.selleckchem.com/products/aloesin.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/06272414332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.1979    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
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 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (309)
4455

>  <Formula> (309)
C10H14O2

>  <MolWeight> (309)
166.21696

>  <Cat> (309)
S4997

>  <Name> (309)
4-Butylresorcinol

>  <Synonyms> (309)
4-n-Butylresorcinol, Rucinol

>  <Target> (309)
Tyrosinase

>  <CAS> (309)
18979-61-8

>  <URL> (309)
https://www.selleckchem.com/products/4-butylresorcinol.html

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/06272414332D

 48 52  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  1  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 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 35  1  6  0  0  0
 27 36  1  0  0  0  0
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 38 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 13  1  1  1  0  0  0
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 27 48  1  6  0  0  0
M  END
>  <Mol_ID> (310)
4492

>  <Formula> (310)
C36H62O8

>  <MolWeight> (310)
622.87268

>  <Cat> (310)
S9036

>  <Name> (310)
(20R)Ginsenoside Rh2

>  <Synonyms> (310)
FG73845

>  <Target> (310)
Immunology & Inflammation related

>  <Form> (310)
free base

>  <CAS> (310)
112246-15-8

>  <URL> (310)
https://www.selleckchem.com/products/20r-ginsenoside-rh2.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/06272414332D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 16 14  1  0  0  0  0
 15 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (311)
4493

>  <Formula> (311)
C16H10O7

>  <MolWeight> (311)
314.2464

>  <Cat> (311)
S9042

>  <Name> (311)
Wedelolactone

>  <Synonyms> (311)
FW73945

>  <Target> (311)
Caspase,I¦ÊB/IKK

>  <Form> (311)
free base

>  <CAS> (311)
524-12-9

>  <URL> (311)
https://www.selleckchem.com/products/wedelolactone.html

$$$$
S9010 Bevirimat.cdx
csChFnd80/06272414332D

 46 50  0  0  0  0  0  0  0  0999 V2000
   14.6143    6.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8120    5.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3726    5.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8807    7.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8120    4.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9061    6.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726    4.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2119    6.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2998    7.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461    8.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143    3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3403    5.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    3.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119    3.5335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3726    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    5.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4486    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    4.1914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2119    2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119    5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    3.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9700    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    2.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5676    4.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    5.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    3.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    3.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    4.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726    6.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072    2.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505    0.8206    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 43  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 44  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 17 20  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  6  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  6  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  2  0  0  0  0
M  END
>  <Mol_ID> (312)
4496

>  <Formula> (312)
C36H56O6

>  <MolWeight> (312)
584.82624

>  <Cat> (312)
S9010

>  <Name> (312)
Bevirimat

>  <Synonyms> (312)
MPC-4326, PA-457, YK-FH312

>  <Target> (312)
HIV Protease

>  <Form> (312)
free base

>  <CAS> (312)
174022-42-5

>  <URL> (312)
https://www.selleckchem.com/products/bevirimat.html

$$$$
S9018 Luteoloside.cdx
csChFnd80/06272414332D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4002    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
    8.4871    1.4002    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
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5002    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
   10.9119    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    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
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    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
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5499    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    6.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4991    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 21  1  6  0  0  0
 16 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 12  1  1  0  0  0
  7 12  1  0  0  0  0
  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (313)
4499

>  <Formula> (313)
C21H20O11

>  <MolWeight> (313)
448.3769

>  <Cat> (313)
S9018

>  <Name> (313)
Luteoloside

>  <Synonyms> (313)
Cynaroside, Luteolin 7-¦Â-D-Glucopyranoside

>  <Target> (313)
3C-Like Protease,ADC Cytotoxin,Enterovirus

>  <Form> (313)
free base

>  <CAS> (313)
5373-11-5

>  <URL> (313)
https://www.selleckchem.com/products/luteoloside.html

$$$$
S9376 Benzylacetone.cdx
csChFnd80/06272414332D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4385    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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
M  END
>  <Mol_ID> (314)
4529

>  <Formula> (314)
C10H12O

>  <MolWeight> (314)
148.20168

>  <Cat> (314)
S9376

>  <Name> (314)
Benzylacetone

>  <Synonyms> (314)
4-Phenyl-2-butanone, Methyl 2-phenylethyl ketone

>  <Target> (314)
Tyrosinase

>  <Form> (314)
free base

>  <CAS> (314)
2550-26-7

>  <URL> (314)
https://www.selleckchem.com/products/benzylacetone.html

$$$$
GI254023X.cdx
csChFnd80/06272414332D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  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    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   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
    6.0622    1.4000    0.0000 O   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
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
 10  9  1  1  0  0  0
 10 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
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  6  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (315)
4554

>  <Formula> (315)
C21H33N3O4

>  <MolWeight> (315)
391.50442

>  <Cat> (315)
S8660

>  <Name> (315)
GI254023X

>  <Synonyms> (315)
GI 4023, SRI028594

>  <Target> (315)
Immunology & Inflammation related

>  <Form> (315)
free base

>  <CAS> (315)
260264-93-5

>  <URL> (315)
http://selleckchem.com/products/gi254023x.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/06272414332D

 67 75  0  0  0  0  0  0  0  0999 V2000
    7.0473    6.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    7.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    8.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907    9.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   10.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    8.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    7.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (316)
4555

>  <Formula> (316)
C49H55N9O7

>  <MolWeight> (316)
882.0171

>  <Cat> (316)
S5652

>  <Name> (316)
Elbasvir

>  <Synonyms> (316)
MK8742

>  <Target> (316)
HCV Protease

>  <Form> (316)
free base

>  <CAS> (316)
1370468-36-2

>  <URL> (316)
http://selleckchem.com/products/elbasvir.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/06272414332D

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M  END
>  <Mol_ID> (317)
4574

>  <Formula> (317)
C20H21N3O2

>  <MolWeight> (317)
335.39964

>  <Cat> (317)
S8049

>  <Name> (317)
Tubastatin A

>  <Target> (317)
Apoptosis related,Autophagy,HDAC

>  <CAS> (317)
1252003-15-8

>  <URL> (317)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/06272414332D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (318)
4621

>  <Formula> (318)
C5H3N3

>  <MolWeight> (318)
105.09742

>  <Cat> (318)
S5611

>  <Name> (318)
2-cyano-Pyrimidine

>  <Synonyms> (318)
N/A

>  <Target> (318)
Cysteine Protease

>  <Form> (318)
Free Base

>  <CAS> (318)
14080-23-0

>  <URL> (318)
http://www.selleckchem.com/products/2-cyano-pyrimidine.html

$$$$

csChFnd80/06272414332D

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M  END
>  <Mol_ID> (319)
4644

>  <Formula> (319)
C16H16N4O2S2

>  <MolWeight> (319)
360.45384

>  <Cat> (319)
S5696

>  <Name> (319)
JNJ0966

>  <Synonyms> (319)
N/A

>  <Target> (319)
MMP

>  <Form> (319)
Free Base

>  <CAS> (319)
315705-75-0

>  <URL> (319)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/06272414332D

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HCV Protease

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1365970-03-1

>  <URL> (320)
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1762-34-1

>  <URL> (321)
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4478-93-7

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537672-41-6

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2196203-96-8

>  <URL> (324)
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   10.9227    7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5503    9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    7.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    9.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    9.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    5.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    5.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (325)
4802

>  <Formula> (325)
C36H49N5O8S

>  <MolWeight> (325)
711.86796

>  <Cat> (325)
S9567

>  <Name> (325)
Indinavir Sulfate

>  <Synonyms> (325)
Crixivan, L-735524, MK-639

>  <Target> (325)
COVID-19,HIV Protease

>  <Form> (325)
Sulfate

>  <CAS> (325)
157810-81-6

>  <URL> (325)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/06272414332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (326)
4848

>  <Formula> (326)
C10H10O2

>  <MolWeight> (326)
162.1852

>  <Cat> (326)
S6221

>  <Name> (326)
Methyl cinnamate

>  <Synonyms> (326)
N/A

>  <Target> (326)
AMPK,CaMK,Tyrosinase

>  <Form> (326)
free base

>  <CAS> (326)
103-26-4

>  <URL> (326)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/06272414332D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (327)
4955

>  <Formula> (327)
C5H6O5

>  <MolWeight> (327)
146.09814

>  <Cat> (327)
S6237

>  <Name> (327)
2-Ketoglutaric acid

>  <Synonyms> (327)
alpha-ketoglutarate, alpha-ketoglutaric acid, 2-oxoglutaric acid

>  <Target> (327)
Tyrosinase

>  <Form> (327)
free base

>  <CAS> (327)
328-50-7

>  <URL> (327)
http://www.selleck.cn/products/2-ketoglutaric-acid.html

$$$$

csChFnd80/06272414332D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (328)
4980

>  <Formula> (328)
C2H4O3

>  <MolWeight> (328)
76.05136

>  <Cat> (328)
S6272

>  <Name> (328)
Glycolic acid

>  <Synonyms> (328)
dicarbonous acid, hydroxyacetic acid, hydroacetic acid

>  <Target> (328)
Tyrosinase

>  <Form> (328)
free base

>  <CAS> (328)
79-14-1

>  <URL> (328)
http://www.selleck.cn/products/glycolic-acid.html

$$$$

csChFnd80/06272414332D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.3623    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8225    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    2.1543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8149    2.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2026    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9026    1.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2719    1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4126    3.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1390    3.7412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6210    3.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0367    3.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4576    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    3.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4578    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (329)
5041

>  <Formula> (329)
C25H26N8O2S2

>  <MolWeight> (329)
534.65634

>  <Cat> (329)
S8778

>  <Name> (329)
UPGL00004

>  <Synonyms> (329)
N/A

>  <Target> (329)
Glutaminase

>  <Form> (329)
free base

>  <CAS> (329)
1890169-95-5

>  <URL> (329)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/06272414332D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 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
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 19 20  1  0  0  0  0
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  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> (330)
5089

>  <Formula> (330)
C21H19ClNO4+

>  <MolWeight> (330)
384.83286

>  <Cat> (330)
S1292

>  <Name> (330)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (330)
Broussonpapyrine chloride

>  <Target> (330)
PKC

>  <Form> (330)
Chloride

>  <CAS> (330)
3895-92-9

>  <URL> (330)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/06272414332D

 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
  5  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  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
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 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> (331)
5158

>  <Formula> (331)
C21H20N4O

>  <MolWeight> (331)
344.4097

>  <Cat> (331)
S6417

>  <Name> (331)
GK921

>  <Synonyms> (331)
N/A

>  <Target> (331)
Glutaminase

>  <Form> (331)
Free Base

>  <CAS> (331)
1025015-40-0

>  <URL> (331)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/06272414332D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (332)
5186

>  <Formula> (332)
C17H18F2N2O

>  <MolWeight> (332)
304.3344264

>  <Cat> (332)
S2132

>  <Name> (332)
SR-4370

>  <Synonyms> (332)
N/A

>  <Target> (332)
HDAC

>  <Form> (332)
Free Base

>  <CAS> (332)
1816294-67-3

>  <URL> (332)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/06272414332D

 27 28  0  0  0  0  0  0  0  0999 V2000
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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
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (333)
5224

>  <Formula> (333)
C19H28Cl2N4O2

>  <MolWeight> (333)
415.35722

>  <Cat> (333)
S8769

>  <Name> (333)
Tinostamustine(EDO-S101)

>  <Synonyms> (333)
N/A

>  <Target> (333)
HDAC

>  <Form> (333)
Free Base

>  <CAS> (333)
1236199-60-2

>  <URL> (333)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/06272414332D

 31 36  0  0  0  0  0  0  0  0999 V2000
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    6.1717    2.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4236    2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  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 11  1  0  0  0  0
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 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 10  1  0  0  0  0
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 21 16  1  0  0  0  0
 16  6  1  0  0  0  0
 20  5  1  0  0  0  0
 18 22  1  0  0  0  0
 22  1  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 25  2  0  0  0  0
M  END
>  <Mol_ID> (334)
6483

>  <Formula> (334)
C25H25N3O2S

>  <MolWeight> (334)
431.5499

>  <Cat> (334)
S6501

>  <Name> (334)
NVP 231

>  <Synonyms> (334)
N/A

>  <Target> (334)
Caspase,Others

>  <Form> (334)
free base

>  <CAS> (334)
362003-83-6

>  <URL> (334)
http://www.selleck.cn/products/nvp-231.html

$$$$

csChFnd80/06272414332D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   12.2230    0.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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6484

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C22H19ClN2O6S

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LX2343

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N/A

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BACE

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free base

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333745-53-2

>  <URL> (335)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/06272414332D

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6549

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C21H24N4O4

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SKLB-23bb

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N/A

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HDAC

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free base

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1815580-06-3

>  <URL> (336)
http://www.selleck.cn/products/sklb-23bb.html

$$$$

csChFnd80/06272414332D

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C25H34CaN3O9PS

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S6581

>  <Name> (337)
Fosamprenavir calcium salt

>  <Synonyms> (337)
GW433908G

>  <Target> (337)
HIV Protease

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Calcium salt

>  <CAS> (337)
226700-81-8

>  <URL> (337)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

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TpoR

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Free Base

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570406-98-3

>  <URL> (338)
http://www.selleck.cn/products/avatrombopag.html

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>  <Synonyms> (339)
N/A

>  <Target> (339)
HIV Protease

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Free Base

>  <CAS> (339)
701213-36-7

>  <URL> (339)
http://www.selleck.cn/products/temsavir-bms-626529.html

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N/A

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Autophagy

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39122-38-8

>  <URL> (340)
http://www.selleck.cn/products/nsc-185058.html

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6650

>  <Formula> (341)
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517.5432296

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S6748

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ML364

>  <Synonyms> (341)
N/A

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DUB

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Free Base

>  <CAS> (341)
1991986-30-1

>  <URL> (341)
http://www.selleck.cn/products/ml364.html

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>  <CAS> (342)
150080-09-4

>  <URL> (342)
http://www.selleck.cn/products/talabostat.html

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 24 25  0  0  0  0  0  0  0  0999 V2000
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6699

>  <Formula> (343)
C19H23N3O2

>  <MolWeight> (343)
325.40482

>  <Cat> (343)
S6548

>  <Name> (343)
NKL 22

>  <Synonyms> (343)
N/A

>  <Target> (343)
HDAC

>  <Form> (343)
Free Base

>  <CAS> (343)
537034-15-4

>  <URL> (343)
http://www.selleck.cn/products/nkl-22.html

$$$$

csChFnd80/06272414332D

 25 25  0  0  0  0  0  0  0  0999 V2000
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 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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>  <Mol_ID> (344)
6724

>  <Formula> (344)
C21H38N2OS

>  <MolWeight> (344)
366.60422

>  <Cat> (344)
S6687

>  <Name> (344)
SIS17

>  <Synonyms> (344)
N/A

>  <Target> (344)
HDAC

>  <Form> (344)
Free Base

>  <CAS> (344)
2374313-54-7

>  <URL> (344)
http://www.selleck.cn/products/sis17.html

$$$$

csChFnd80/06272414332D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (345)
6733

>  <Formula> (345)
C17H16BrF4NO2

>  <MolWeight> (345)
422.2120528

>  <Cat> (345)
S8904

>  <Name> (345)
USP25/28 inhibitor AZ1

>  <Synonyms> (345)
N/A

>  <Target> (345)
DUB

>  <Form> (345)
Free Base

>  <CAS> (345)
2165322-94-9

>  <URL> (345)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

$$$$

csChFnd80/06272414332D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (346)
6791

>  <Formula> (346)
C15H14FN3O2

>  <MolWeight> (346)
287.2889632

>  <Cat> (346)
S8962

>  <Name> (346)
BRD3308

>  <Synonyms> (346)
N/A

>  <Target> (346)
HDAC

>  <Form> (346)
Free Base

>  <CAS> (346)
1550053-02-5

>  <URL> (346)
http://www.selleckchem.com/products/brd3308.html

$$$$

csChFnd80/06272414332D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (347)
6838

>  <Formula> (347)
C12H8N2

>  <MolWeight> (347)
180.20532

>  <Cat> (347)
S6830

>  <Name> (347)
o-Phenanthroline

>  <Synonyms> (347)
1,10-Phenanthroline, phen

>  <Target> (347)
MMP

>  <Form> (347)
Free Base

>  <CAS> (347)
66-71-7

>  <URL> (347)
http://www.selleckchem.com/products/o-phenanthroline.html

$$$$

csChFnd80/06272414332D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 30 31  1  0  0  0  0
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>  <Mol_ID> (348)
6852

>  <Formula> (348)
C26H27N3O2

>  <MolWeight> (348)
413.51148

>  <Cat> (348)
S0118

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Free Base

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1629166-02-4

>  <URL> (348)
http://www.selleckchem.com/products/sbc-1107326.html

$$$$

csChFnd80/06272414332D

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6881

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C16H17F2N3O3S

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OUN87710

>  <Target> (349)
MMP

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Free Base

>  <CAS> (349)
502887-71-0

>  <URL> (349)
http://www.selleckchem.com/products/mmp-9-in-1.html

$$$$

csChFnd80/06272414332D

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6889

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C21H22ClNO

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S4922

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>  <Synonyms> (350)
N/A

>  <Target> (350)
DUB,SUMO

>  <Form> (350)
Free Base

>  <CAS> (350)
157654-67-6

>  <URL> (350)
http://www.selleckchem.com/products/nsc-632839.html

$$$$

csChFnd80/06272414332D

 32 32  0  0  0  0  0  0  0  0999 V2000
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6921

>  <Formula> (351)
C22H29N3O7

>  <MolWeight> (351)
447.48156

>  <Cat> (351)
S8892

>  <Name> (351)
JHU395

>  <Synonyms> (351)
N/A

>  <Target> (351)
Glutaminase

>  <Form> (351)
Free Base

>  <CAS> (351)
2079938-92-2

>  <URL> (351)
http://www.selleckchem.com/products/jhu395.html

$$$$

csChFnd80/06272414332D

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6930

>  <Formula> (352)
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>  <MolWeight> (352)
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S0076

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HIV

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free base

>  <CAS> (352)
1258453-75-6

>  <URL> (352)
http://www.selleckchem.com/products/abx464.html

$$$$

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  8  9  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 22  1  0  0  0  0
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 21 25  1  0  0  0  0
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 25 27  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (353)
6948

>  <Formula> (353)
C23H33N5O2

>  <MolWeight> (353)
411.54042

>  <Cat> (353)
S0194

>  <Name> (353)
Balicatib

>  <Synonyms> (353)
AAE-581

>  <Target> (353)
Cysteine Protease

>  <Form> (353)
free base

>  <CAS> (353)
354813-19-7

>  <URL> (353)
http://www.selleckchem.com/products/balicatib.html

$$$$

csChFnd80/06272414332D

 21 24  0  0  0  0  0  0  0  0999 V2000
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  6 13  1  0  0  0  0
  8 13  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
>  <Mol_ID> (354)
6968

>  <Formula> (354)
C17H9NO3

>  <MolWeight> (354)
275.25826

>  <Cat> (354)
S0399

>  <Name> (354)
SJB2-043

>  <Synonyms> (354)
N/A

>  <Target> (354)
DUB

>  <Form> (354)
free base

>  <CAS> (354)
63388-44-3

>  <URL> (354)
http://www.selleckchem.com/products/sjb2-043.html

$$$$

csChFnd80/06272414332D

 34 34  0  0  0  0  0  0  0  0999 V2000
    9.6996    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1245    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583    5.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9120    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4984    2.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
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  1 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  2  0  0  0  0
  6 22  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 27  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 16 12  1  1  0  0  0
 12 22  1  0  0  0  0
 21 13  1  1  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (355)
6976

>  <Formula> (355)
C21H30N3NaO8S

>  <MolWeight> (355)
507.53297

>  <Cat> (355)
S0475

>  <Name> (355)
GC376

>  <Synonyms> (355)
N/A

>  <Target> (355)
3C-Like Protease

>  <Form> (355)
free base

>  <CAS> (355)
1416992-39-6

>  <URL> (355)
http://www.selleckchem.com/products/gc376-sodium.html

$$$$

csChFnd80/06272414332D

 32 34  0  0  0  0  0  0  0  0999 V2000
    5.2325    2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    4.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    5.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6861    7.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5137    2.6074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3055    3.3050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7261    6.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    4.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (356)
6983

>  <Formula> (356)
C22H22F3N3O4

>  <MolWeight> (356)
449.4229896

>  <Cat> (356)
S0709

>  <Name> (356)
Tubastatin A TFA

>  <Synonyms> (356)
Tubastatin A trifluoroacetate salt

>  <Target> (356)
Apoptosis related,Autophagy,HDAC

>  <Form> (356)
trifluoroacetate

>  <CAS> (356)
1239262-52-2

>  <URL> (356)
http://www.selleckchem.com/products/tubastatin-a-tfa.html

$$$$

csChFnd80/06272414332D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.7462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
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  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  3  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (357)
6984

>  <Formula> (357)
C14H10F2N6

>  <MolWeight> (357)
300.2662064

>  <Cat> (357)
S0722

>  <Name> (357)
Cruzain-IN-1

>  <Synonyms> (357)
ML920

>  <Target> (357)
Cysteine Protease

>  <Form> (357)
free base

>  <CAS> (357)
1199523-24-4

>  <URL> (357)
http://www.selleckchem.com/products/cruzain-in-1.html

$$$$

csChFnd80/06272414332D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    1.4049    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    3.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6595    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0844    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2968    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7217    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9341    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1465    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3590    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5714    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7838    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10  1  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (358)
6986

>  <Formula> (358)
C23H40N2O3

>  <MolWeight> (358)
392.5753

>  <Cat> (358)
S0752

>  <Name> (358)
AUDA

>  <Synonyms> (358)
N/A

>  <Target> (358)
Epoxide Hydrolase,Interleukins,MMP,p38 MAPK,TGF-beta/Smad,TNF-alpha

>  <Form> (358)
free base

>  <CAS> (358)
479413-70-2

>  <URL> (358)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/06272414332D

 10 10  0  0  0  0  0  0  0  0999 V2000
    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 N   0  3  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
    2.4249    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    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
  3  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
M  END
>  <Mol_ID> (359)
7016

>  <Formula> (359)
C7H7NO2

>  <MolWeight> (359)
137.13598

>  <Cat> (359)
S3220

>  <Name> (359)
Trigonelline

>  <Synonyms> (359)
Trigenolline

>  <Target> (359)
Akt,Anti-infection,Microtubule Associated,Phospholipase (e.g. PLA),PI3K

>  <Form> (359)
free base

>  <CAS> (359)
535-83-1

>  <URL> (359)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/06272414332D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2310    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    5.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4759    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5563    3.7817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    7.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5078    4.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9405    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7996    7.9908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    5.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    7.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6884    6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    5.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    9.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777    5.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    8.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   10.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    9.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3125    6.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6175    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  1  1  1  0  0  0
 13  2  1  1  0  0  0
  2 29  1  0  0  0  0
 26  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  2  0  0  0  0
  6 32  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 12 22  1  1  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (360)
7019

>  <Formula> (360)
C26H34O6

>  <MolWeight> (360)
442.54456

>  <Cat> (360)
S3224

>  <Name> (360)
Cinobufagin

>  <Synonyms> (360)
Cinobufagine

>  <Target> (360)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (360)
free base

>  <CAS> (360)
470-37-1

>  <URL> (360)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/06272414332D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.2310    0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9875    2.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5564    0.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    3.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5079    1.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    4.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    3.6340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6885    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    6.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    5.9023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3126    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  8  1  1  1  0  0  0
 24  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (361)
7026

>  <Formula> (361)
C24H32O4

>  <MolWeight> (361)
384.50848

>  <Cat> (361)
S3238

>  <Name> (361)
Resibufogenin

>  <Synonyms> (361)
Bufogenin, Recibufogenin

>  <Target> (361)
Akt,Apoptosis related,Bcl-2,Caspase,CDK,GSK-3,Mixed Lineage Kinase,PI3K,RIP kinase,ROS,Wnt/beta-catenin

>  <Form> (361)
free base

>  <CAS> (361)
465-39-4

>  <URL> (361)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/06272414332D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8951    0.0000 H   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  1  0  0  0
M  END
>  <Mol_ID> (362)
7034

>  <Formula> (362)
C20H23NO4

>  <MolWeight> (362)
341.40092

>  <Cat> (362)
S3249

>  <Name> (362)
Corypalmine

>  <Synonyms> (362)
(R)-(+)-Corypalmine

>  <Target> (362)
PREP

>  <Form> (362)
free base

>  <CAS> (362)
27313-86-6, 13063-54-2

>  <URL> (362)
http://www.selleckchem.com/products/corypalmine.html

$$$$

csChFnd80/06272414332D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786   13.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   14.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  6 10  1  6  0  0  0
  2 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  1  0  0  0
 33 32  1  1  0  0  0
 35 40  1  6  0  0  0
 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (363)
7049

>  <Formula> (363)
C27H30O15

>  <MolWeight> (363)
594.5181

>  <Cat> (363)
S3267

>  <Name> (363)
Kaempferol-3-O-rutinoside

>  <Synonyms> (363)
Nicotiflorin, Nikotoflorin, Kaempferol 3-O-¦Â-rutinoside

>  <Target> (363)
Apoptosis related,Bcl-2,Caspase,JAK,STAT

>  <Form> (363)
free base

>  <CAS> (363)
17650-84-9

>  <URL> (363)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/06272414332D

 30 35  0  0  0  0  0  0  0  0999 V2000
    2.3278    6.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   10.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   12.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770    1.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535    0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    4.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    6.5227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    6.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8712    5.8506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4840    5.8415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7071    7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    4.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    4.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    7.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4840    8.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1991    5.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    9.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   10.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    9.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373    1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    5.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   12.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  9  7  1  6  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 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
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (364)
7050

>  <Formula> (364)
C23H23NO6

>  <MolWeight> (364)
409.43182

>  <Cat> (364)
S3269

>  <Name> (364)
Acetylcorynoline

>  <Synonyms> (364)
N/A

>  <Target> (364)
Anti-infection,Apoptosis related,Proteasome

>  <Form> (364)
free base

>  <CAS> (364)
18797-80-3

>  <URL> (364)
http://www.selleckchem.com/products/acetylcorynoline.html

$$$$

csChFnd80/06272414332D

 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
    0.0000    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2126    5.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    5.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    3.6374    5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  1  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (365)
7056

>  <Formula> (365)
C12H16O4

>  <MolWeight> (365)
224.25304

>  <Cat> (365)
S3275

>  <Name> (365)
Senkyunolide I

>  <Synonyms> (365)
SEI, SENI

>  <Target> (365)
Apoptosis related,Bcl-2,Caspase,ERK,Nrf2

>  <Form> (365)
free base

>  <CAS> (365)
94596-28-8

>  <URL> (365)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/06272414332D

 49 54  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    6.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496   14.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6496   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   16.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    9.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143   11.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   13.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   15.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 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
 24 46  1  6  0  0  0
 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> (366)
7066

>  <Formula> (366)
C36H58O10

>  <MolWeight> (366)
650.83972

>  <Cat> (366)
S3287

>  <Name> (366)
Rosamultin

>  <Synonyms> (366)
N/A

>  <Target> (366)
Apoptosis related,HIV Protease

>  <Form> (366)
free base

>  <CAS> (366)
88515-58-6

>  <URL> (366)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/06272414332D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    9.7096    6.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    7.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
  4  2  1  0  0  0  0
  4 23  1  1  0  0  0
M  END
>  <Mol_ID> (367)
7100

>  <Formula> (367)
C20H20N2O

>  <MolWeight> (367)
304.3856

>  <Cat> (367)
S6845

>  <Name> (367)
GRL0617

>  <Synonyms> (367)
N/A

>  <Target> (367)
DUB,SARS-CoV

>  <Form> (367)
free base

>  <CAS> (367)
1093070-16-6

>  <URL> (367)
http://www.selleckchem.com/products/grl0617.html

$$$$

csChFnd80/06272414332D

 37 39  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
    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
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 22 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 22  1  0  0  0  0
 25 33  1  0  0  0  0
 24 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
M  END
>  <Mol_ID> (368)
7103

>  <Formula> (368)
C28H23Cl5N2O2

>  <MolWeight> (368)
596.75942

>  <Cat> (368)
S6851

>  <Name> (368)
RA-190

>  <Synonyms> (368)
N/A

>  <Target> (368)
Autophagy,p53,Proteasome

>  <Form> (368)
free base

>  <CAS> (368)
1617495-03-0

>  <URL> (368)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/06272414332D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496   10.4903    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
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 12 33  3  0  0  0  0
 11 34  2  0  0  0  0
M  END
>  <Mol_ID> (369)
7112

>  <Formula> (369)
C25H28Cl2N4O3

>  <MolWeight> (369)
503.42082

>  <Cat> (369)
S6877

>  <Name> (369)
EOAI3402143

>  <Synonyms> (369)
N/A

>  <Target> (369)
Apoptosis related,DUB

>  <Form> (369)
free base

>  <CAS> (369)
1699750-95-2

>  <URL> (369)
http://www.selleckchem.com/products/eoai3402143.html

$$$$

csChFnd80/06272414332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2224    3.5508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658    7.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030    4.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8224    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0511    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4344    6.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (370)
7113

>  <Formula> (370)
C17H12FN3

>  <MolWeight> (370)
277.2956832

>  <Cat> (370)
S6878

>  <Name> (370)
GSK2643943A

>  <Synonyms> (370)
N/A

>  <Target> (370)
DUB

>  <Form> (370)
free base

>  <CAS> (370)
2449301-27-1

>  <URL> (370)
http://www.selleckchem.com/products/gsk2643943a.html

$$$$

csChFnd80/06272414332D

 27 31  0  0  0  0  0  0  0  0999 V2000
   12.5734    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2734    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6403    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5150    3.3629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1859    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1389    6.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4115    3.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204    3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  2  0  0  0  0
 20 25  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  3  0  0  0  0
 19 26  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (371)
7115

>  <Formula> (371)
C20H11N5OS

>  <MolWeight> (371)
369.39924

>  <Cat> (371)
S6882

>  <Name> (371)
HI-TOPK-032

>  <Synonyms> (371)
N/A

>  <Target> (371)
Apoptosis related,Caspase,ERK,p53,PARP,TOPK

>  <Form> (371)
free base

>  <CAS> (371)
487020-03-1

>  <URL> (371)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

csChFnd80/06272414332D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   10.8642    0.2815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 24  3  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 25  2  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (372)
7123

>  <Formula> (372)
C20H12N2OS4

>  <MolWeight> (372)
424.58208

>  <Cat> (372)
S6898

>  <Name> (372)
RCM-1

>  <Synonyms> (372)
Robert Costa Memorial drug-1

>  <Target> (372)
FOXM1,Interleukins,STAT,Wnt/beta-catenin

>  <Form> (372)
free base

>  <CAS> (372)
339163-65-4

>  <URL> (372)
http://www.selleckchem.com/products/rcm-1.html

$$$$

csChFnd80/06272414332D

 29 30  0  0  0  0  0  0  0  0999 V2000
    9.6996    2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3462    6.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9176    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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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   14.5532    4.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
 10  5  1  0  0  0  0
  8  6  1  0  0  0  0
  6 16  1  0  0  0  0
  8  7  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
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 18 20  2  0  0  0  0
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 20 22  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (373)
7129

>  <Formula> (373)
C22H26N2O4

>  <MolWeight> (373)
382.45284

>  <Cat> (373)
S7394

>  <Name> (373)
MDL-28170

>  <Synonyms> (373)
Calpain Inhibitor III

>  <Target> (373)
Cysteine Protease

>  <Form> (373)
free base

>  <CAS> (373)
88191-84-8

>  <URL> (373)
http://www.selleckchem.com/products/mdl-28170.html

$$$$

csChFnd80/06272414332D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8517    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (374)
7137

>  <Formula> (374)
C6H9N3O3

>  <MolWeight> (374)
171.15396

>  <Cat> (374)
S8620

>  <Name> (374)
6-Diazo-5-oxo-L-norleucine

>  <Synonyms> (374)
Diazooxonorleucine, 6-Diazo-5-oxo-L-nor-Leucine, L-6-Diazo-5-oxonorleucine, DON

>  <Target> (374)
Glutaminase

>  <Form> (374)
free base

>  <CAS> (374)
157-03-9

>  <URL> (374)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/06272414332D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (375)
7140

>  <Formula> (375)
C18H18F2N2O4

>  <MolWeight> (375)
364.3433264

>  <Cat> (375)
S8824

>  <Name> (375)
EMD638683

>  <Synonyms> (375)
N/A

>  <Target> (375)
SGK

>  <Form> (375)
free base

>  <CAS> (375)
1181770-72-8

>  <URL> (375)
http://www.selleckchem.com/products/emd638683.html

$$$$

csChFnd80/06272414332D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   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
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   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
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (376)
7167

>  <Formula> (376)
C15H12O3

>  <MolWeight> (376)
240.25398

>  <Cat> (376)
S9634

>  <Name> (376)
Phenoxodiol (Haginin E)

>  <Synonyms> (376)
Idronoxil, Dehydroequol, NV 06, PXD

>  <Target> (376)
Apoptosis related,Caspase,IAP,Topoisomerase

>  <Form> (376)
free base

>  <CAS> (376)
81267-65-4

>  <URL> (376)
http://www.selleckchem.com/products/phenoxodiol.html

$$$$

csChFnd80/06272414332D

 80 89  0  0  0  0  0  0  0  0999 V2000
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   13.8465    6.9454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584    5.6604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    8.9056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   15.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0466   11.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   16.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6589   12.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   19.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4242   15.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   17.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2263   13.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8485    9.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0808   13.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1547   10.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (377)
7169

>  <Formula> (377)
C57H65F5N10O8

>  <MolWeight> (377)
1113.180216

>  <Cat> (377)
S9641

>  <Name> (377)
Pibrentasvir (ABT-530)

>  <Synonyms> (377)
N/A

>  <Target> (377)
HCV Protease

>  <Form> (377)
free base

>  <CAS> (377)
1353900-92-1

>  <URL> (377)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$

csChFnd80/06272414332D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
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  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
 10 15  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (378)
7191

>  <Formula> (378)
C22H22N2O2

>  <MolWeight> (378)
346.42228

>  <Cat> (378)
S0515

>  <Name> (378)
PLpro inhibitor

>  <Synonyms> (378)
N/A

>  <Target> (378)
DUB,SARS-CoV

>  <Form> (378)
Free Base

>  <CAS> (378)
1093070-14-4

>  <URL> (378)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/06272414332D

 69 76  0  0  0  0  0  0  0  0999 V2000
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   11.0338    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0624    7.6178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.2671    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4781    7.6281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4731    6.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6773    5.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    6.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.9631    6.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5338   11.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5480   12.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9631    9.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3803    6.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3888    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1117   15.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3227   16.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  1  0  0  0  0
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  6  7  1  0  0  0  0
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  3  6  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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  5  4  1  0  0  0  0
 28 44  1  1  0  0  0
 17 22  1  0  0  0  0
 27 45  1  1  0  0  0
 18 19  1  0  0  0  0
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  5  6  1  0  0  0  0
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 20 23  1  6  0  0  0
 31 51  1  1  0  0  0
 43 52  1  6  0  0  0
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 24 25  1  0  0  0  0
 38 54  1  6  0  0  0
  9 12  2  0  0  0  0
 42 55  1  6  0  0  0
 10 14  1  0  0  0  0
 40 56  1  6  0  0  0
 13 11  1  0  0  0  0
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 17 58  1  6  0  0  0
 13 14  1  0  0  0  0
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 24 29  1  0  0  0  0
  5 60  1  6  0  0  0
 25 26  1  0  0  0  0
  6 61  1  6  0  0  0
 26 27  1  0  0  0  0
  1 62  1  0  0  0  0
 27 28  1  0  0  0  0
  1 63  1  0  0  0  0
 28 29  1  0  0  0  0
 19 64  1  0  0  0  0
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 29 30  1  6  0  0  0
 61 66  1  0  0  0  0
  1  4  1  0  0  0  0
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 31 32  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
>  <Mol_ID> (379)
7235

>  <Formula> (379)
C47H76O16

>  <MolWeight> (379)
897.09674

>  <Cat> (379)
S9262

>  <Name> (379)
Raddeanin A

>  <Synonyms> (379)
Raddeanin R3, NSC382873

>  <Target> (379)
HDAC

>  <Form> (379)
Free Base

>  <CAS> (379)
89412-79-3

>  <URL> (379)
https://www.selleckchem.com/products/raddeanin-a.html

$$$$

csChFnd80/06272414332D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    9.2200    9.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7291    5.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9453    6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    3.6273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    2.2273    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8715    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 23  5  1  0  0  0  0
  5  6  1  0  0  0  0
 26  6  1  0  0  0  0
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 18  9  1  0  0  0  0
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 15 10  1  0  0  0  0
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 15 13  1  6  0  0  0
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  5 38  1  6  0  0  0
M  END
>  <Mol_ID> (380)
7249

>  <Formula> (380)
C30H48O6

>  <MolWeight> (380)
504.69852

>  <Cat> (380)
S9386

>  <Name> (380)
Polygalacic acid

>  <Synonyms> (380)
N/A

>  <Target> (380)
COX,MMP

>  <Form> (380)
Free Base

>  <CAS> (380)
22338-71-2

>  <URL> (380)
https://www.selleckchem.com/products/polygalacic-acid.html

$$$$

csChFnd80/06272414332D

 78 87  0  0  0  0  0  0  0  0999 V2000
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   10.9091    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6968    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9091    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1839    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6087    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.7632    8.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9714    3.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9714    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3069    8.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0946    8.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0946    6.7324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.7317    8.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0946    5.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6087    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6087    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5466    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9714    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.7632    4.8998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 24 20  1  1  0  0  0
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 29 32  1  6  0  0  0
 33 34  1  0  0  0  0
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 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 33 19  1  1  0  0  0
 34 39  1  6  0  0  0
 36 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  1  0  0  0
 43 42  1  0  0  0  0
 44 45  1  0  0  0  0
 72 44  1  0  0  0  0
 54 45  1  0  0  0  0
 52 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 75  1  0  0  0  0
 75 48  1  0  0  0  0
 48 74  1  0  0  0  0
 50 49  1  0  0  0  0
 49 74  1  0  0  0  0
 62 50  1  0  0  0  0
 77 51  1  0  0  0  0
 56 51  1  0  0  0  0
 52 54  1  0  0  0  0
 56 52  1  0  0  0  0
 52 53  1  1  0  0  0
 54 62  1  0  0  0  0
 54 55  1  6  0  0  0
 72 56  1  0  0  0  0
 56 57  1  6  0  0  0
 58 72  1  0  0  0  0
 58 77  1  0  0  0  0
 60 58  1  0  0  0  0
 58 59  1  6  0  0  0
 69 60  1  0  0  0  0
 60 61  1  6  0  0  0
 62 75  1  0  0  0  0
 62 63  1  1  0  0  0
 64 65  1  0  0  0  0
 69 64  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 70  1  6  0  0  0
 67 68  1  0  0  0  0
 69 68  1  6  0  0  0
 69 71  1  0  0  0  0
 77 71  1  0  0  0  0
 72 73  1  1  0  0  0
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 75 76  1  6  0  0  0
 77 78  1  6  0  0  0
M  END
>  <Mol_ID> (381)
7253

>  <Formula> (381)
C50H83NO21

>  <MolWeight> (381)
1034.18812

>  <Cat> (381)
S9444

>  <Name> (381)
Tomatine

>  <Synonyms> (381)
Lycopersicin

>  <Target> (381)
Fungal

>  <Form> (381)
Free Base

>  <CAS> (381)
17406-45-0

>  <URL> (381)
https://www.selleckchem.com/products/tomatine.html

$$$$

csChFnd80/06272414332D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   10.4042   11.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7538   15.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2539   13.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994   10.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343   11.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392   13.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2091   13.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5141   12.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0140   15.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3188   14.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  5 34  1  0  0  0  0
  6 33  1  0  0  0  0
  7 33  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (382)
7301

>  <Formula> (382)
C24H21N3O6S

>  <MolWeight> (382)
479.50504

>  <Cat> (382)
S0341

>  <Name> (382)
T-26c

>  <Synonyms> (382)
N/A

>  <Target> (382)
MMP

>  <Form> (382)
Free Base

>  <CAS> (382)
869296-13-9

>  <URL> (382)
https://www.selleckchem.com/products/t-26c.html

$$$$

csChFnd80/06272414332D

 22 25  0  0  0  0  0  0  0  0999 V2000
    8.7886    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0918    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    5.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339    4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.2052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6293    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584    7.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1248    8.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (383)
7303

>  <Formula> (383)
C16H11N3O3

>  <MolWeight> (383)
293.27684

>  <Cat> (383)
S0354

>  <Name> (383)
Alsterpaullone

>  <Synonyms> (383)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (383)
Apoptosis related,Caspase,CDK,GSK-3

>  <Form> (383)
Free Base

>  <CAS> (383)
237430-03-4

>  <URL> (383)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/06272414332D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.9265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493    7.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    6.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    5.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8458    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    6.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    7.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    5.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    3.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    0.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1185    3.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5399    0.6104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7549    2.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5250    1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    4.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 23 26  2  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 14 21  1  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (384)
7304

>  <Formula> (384)
C22H26N4O3

>  <MolWeight> (384)
394.46684

>  <Cat> (384)
S0359

>  <Name> (384)
T863 (DGAT-3)

>  <Synonyms> (384)
N/A

>  <Target> (384)
Acyltransferase,Transferase

>  <Form> (384)
Free Base

>  <CAS> (384)
701232-20-4

>  <URL> (384)
https://www.selleckchem.com/products/dgat-3.html

$$$$

csChFnd80/06272414332D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (385)
7342

>  <Formula> (385)
C19H15N3O5

>  <MolWeight> (385)
365.3395

>  <Cat> (385)
S0884

>  <Name> (385)
RA-9

>  <Synonyms> (385)
N/A

>  <Target> (385)
Apoptosis related,DUB

>  <Form> (385)
Free Base

>  <CAS> (385)
919091-63-7

>  <URL> (385)
https://www.selleckchem.com/products/ra-9.html

$$$$

csChFnd80/06272414332D

 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> (386)
7344

>  <Formula> (386)
C18H16O5

>  <MolWeight> (386)
312.31664

>  <Cat> (386)
S0913

>  <Name> (386)
4',5,7-Trimethoxyflavone

>  <Synonyms> (386)
5,?7,?4'-?Trimethoxyflavone, TMF

>  <Target> (386)
Apoptosis related,Caspase,PARP

>  <Form> (386)
Free Base

>  <CAS> (386)
5631-70-9

>  <URL> (386)
https://www.selleckchem.com/products/4-5-7-trimethoxyflavone.html

$$$$

csChFnd80/06272414332D

 29 31  0  0  0  0  0  0  0  0999 V2000
   13.3371    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5495    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4697    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0371    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6371    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 29  2  0  0  0  0
  4  7  1  0  0  0  0
 11  5  1  6  0  0  0
  5 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (387)
7354

>  <Formula> (387)
C22H33N3O4

>  <MolWeight> (387)
403.51512

>  <Cat> (387)
S1313

>  <Name> (387)
GSK3117391

>  <Synonyms> (387)
GSK3117391A, HDAC-IN-3

>  <Target> (387)
HDAC

>  <Form> (387)
Free Base

>  <CAS> (387)
1018673-42-1

>  <URL> (387)
https://www.selleckchem.com/products/gsk3117391.html

$$$$

csChFnd80/06272414332D

 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> (388)
7389

>  <Formula> (388)
C13H20O3

>  <MolWeight> (388)
224.2961

>  <Cat> (388)
S3088

>  <Name> (388)
(¡À)-Methyl Jasmonate

>  <Synonyms> (388)
MeJA, Methyl jasmonate, Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate

>  <Target> (388)
Caspase

>  <Form> (388)
Free Base

>  <CAS> (388)
39924-52-2

>  <URL> (388)
https://www.selleckchem.com/products/methyl-jasmonate.html

$$$$

csChFnd80/06272414332D

 38 36  0  0  0  0  0  0  0  0999 V2000
    1.6170    0.7420    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    5.3669    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.0623    9.5445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.7443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.2445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.0319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   10.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    7.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    7.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    2.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    8.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    5.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    2.0322    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3621    1.3319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4496    0.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.7443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.3443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    5.3443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.6443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 27  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  2  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 29  2  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  2  0  0  0  0
 33  9  1  1  0  0  0
 34 10  1  1  0  0  0
 35 11  1  1  0  0  0
 36 12  1  1  0  0  0
 37 13  1  6  0  0  0
 38 14  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (389)
7445

>  <Formula> (389)
C6H16K2O24P6

>  <MolWeight> (389)
736.216006

>  <Cat> (389)
S3326

>  <Name> (389)
Phytic acid dipotassium salt

>  <Synonyms> (389)
Phytic acid potassium, IP6 (PS)

>  <Target> (389)
BACE

>  <Form> (389)
Dipotassium salt

>  <CAS> (389)
129832-03-7

>  <URL> (389)
https://www.selleckchem.com/products/phytic-acid-dipotassium-salt.html

$$$$

csChFnd80/06272414332D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2189    2.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887    2.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    2.1718    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0099    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4313    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6421    2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4308    0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    4.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    5.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (390)
7547

>  <Formula> (390)
C18H26ClN3

>  <MolWeight> (390)
319.87214

>  <Cat> (390)
S6999

>  <Name> (390)
Chloroquine (NSC-187208)

>  <Synonyms> (390)
Aralen, CHQ, CQ

>  <Target> (390)
Autophagy,COVID-19,HIV Protease,TLR

>  <Form> (390)
Free Base

>  <CAS> (390)
54-05-7

>  <URL> (390)
http://www.selleckchem.com/products/chloroquine.html

$$$$

csChFnd80/06272414332D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.1792   14.5497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    1.2984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    8.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    6.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4793    1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    9.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   12.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793    4.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3793    2.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9793    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    8.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   12.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 31  2  0  0  0  0
 14  7  1  1  0  0  0
  7 21  1  0  0  0  0
 15  8  1  1  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  1  0  0  0  0
 11 23  2  0  0  0  0
 11 26  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 33  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 18 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 31  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
>  <Mol_ID> (391)
7608

>  <Formula> (391)
C24H30ClN7O4S

>  <MolWeight> (391)
548.0575

>  <Cat> (391)
S4429

>  <Name> (391)
Edoxaban

>  <Synonyms> (391)
DU-176b, Savaysa

>  <Target> (391)
Factor Xa

>  <Form> (391)
Free Base

>  <CAS> (391)
480449-70-5

>  <URL> (391)
https://www.selleckchem.com/products/edoxaban-du-176b.html

$$$$

csChFnd80/06272414332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    1.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1890    1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3661    2.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9661    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5204    3.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (392)
7629

>  <Formula> (392)
C12H18N6O3

>  <MolWeight> (392)
294.30972

>  <Cat> (392)
S9631

>  <Name> (392)
Puromycin aminonucleoside

>  <Synonyms> (392)
NSC 3056, PAN, Stylomycin aminonucleoside, ARDMA, SAN

>  <Target> (392)
Aminopeptidase,Apoptosis related,DPP

>  <Form> (392)
Free Base

>  <CAS> (392)
58-60-6

>  <URL> (392)
http://www.selleckchem.com/products/puromycin-aminonucleoside.html

$$$$

csChFnd80/06272414332D

 43 43  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3544    9.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    7.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    9.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5497   10.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   10.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3139    8.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 27  1  0  0  0  0
  3 27  2  0  0  0  0
  4 29  2  0  0  0  0
  5 31  2  0  0  0  0
  6 35  2  0  0  0  0
  7 39  1  0  0  0  0
  8 38  2  0  0  0  0
  9 39  2  0  0  0  0
 10 41  2  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 26 12  1  1  0  0  0
 12 29  1  0  0  0  0
 30 13  1  1  0  0  0
 13 35  1  0  0  0  0
 14 31  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 33 16  1  6  0  0  0
 16 41  1  0  0  0  0
 17 40  1  0  0  0  0
 17 43  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (393)
7658

>  <Formula> (393)
C23H38N10O10

>  <MolWeight> (393)
614.60882

>  <Cat> (393)
S4513

>  <Name> (393)
RGD peptide (GRGDNP)

>  <Synonyms> (393)
N/A

>  <Target> (393)
Apoptosis related,Caspase,Integrin

>  <Form> (393)
Free Base

>  <CAS> (393)
114681-65-1

>  <URL> (393)
http://www.selleckchem.com/products/rgd-peptide-grgdnp-.html

$$$$

csChFnd80/06272414332D

 63 62  0  0  0  0  0  0  0  0999 V2000
   20.6118   13.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745   12.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   11.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   14.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8866   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4616   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9489   16.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1613   17.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0990   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9745    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3115   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   14.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   19.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0368   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5240   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   21.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5863   21.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    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
  1 55  1  0  0  0  0
  1 58  1  0  0  0  0
  2 56  1  0  0  0  0
  2 59  1  0  0  0  0
  3 57  1  0  0  0  0
  3 60  1  0  0  0  0
  4 58  2  0  0  0  0
  5 59  2  0  0  0  0
  6 60  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 31  1  0  0  0  0
 12 23  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
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 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
 32 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 37 47  1  0  0  0  0
 38 48  1  0  0  0  0
 39 49  1  0  0  0  0
 40 50  1  0  0  0  0
 41 53  1  0  0  0  0
 42 54  1  0  0  0  0
 43 58  1  0  0  0  0
 44 59  1  0  0  0  0
 45 60  1  0  0  0  0
 46 47  2  0  0  0  0
 48 61  1  0  0  0  0
 49 62  1  0  0  0  0
 50 63  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (394)
7673

>  <Formula> (394)
C57H104O6

>  <MolWeight> (394)
885.43206

>  <Cat> (394)
S3590

>  <Name> (394)
Triolein

>  <Synonyms> (394)
N/A

>  <Target> (394)
Interleukins,MMP,ROS

>  <Form> (394)
Free Base

>  <CAS> (394)
122-32-7

>  <URL> (394)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/06272414332D

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.2108    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    5.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2031    3.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5317    4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1249    8.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843    8.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    2.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7123    8.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040    6.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    4.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    3.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4312    5.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7031    3.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7031    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7078    6.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9931    7.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1388    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1443    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.2388    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
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  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
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  7 25  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 11 27  2  0  0  0  0
 15 12  1  6  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
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 14 18  1  0  0  0  0
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 15 34  1  0  0  0  0
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 17 21  1  0  0  0  0
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 18 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (395)
7675

>  <Formula> (395)
C20H23BCl2N2O9

>  <MolWeight> (395)
517.12162

>  <Cat> (395)
S4432

>  <Name> (395)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (395)
Ninlaro

>  <Target> (395)
Proteasome

>  <Form> (395)
Free Base

>  <CAS> (395)
1239908-20-3

>  <URL> (395)
http://www.selleckchem.com/products/ixazomib-citrate.html

$$$$

csChFnd80/06272414332D

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 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
M  END
>  <Mol_ID> (396)
7696

>  <Formula> (396)
C29H42N2O3S

>  <MolWeight> (396)
498.72038

>  <Cat> (396)
S0820

>  <Name> (396)
RP-64477

>  <Synonyms> (396)
N/A

>  <Target> (396)
Acyltransferase

>  <Form> (396)
Free Base

>  <CAS> (396)
135239-65-5

>  <URL> (396)
http://www.selleckchem.com/products/rp-64477.html

$$$$

csChFnd80/06272414332D

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M  END
>  <Mol_ID> (397)
7699

>  <Formula> (397)
C48H56CaN2O10

>  <MolWeight> (397)
861.04364

>  <Cat> (397)
S4426

>  <Name> (397)
Sacubitril hemicalcium salt

>  <Synonyms> (397)
AHU-377 hemicalcium salt

>  <Target> (397)
Neprilysin

>  <Form> (397)
Hemicalcium salt

>  <CAS> (397)
1369773-39-6

>  <URL> (397)
http://www.selleckchem.com/products/sacubitril-hemicalcium-salt.html

$$$$

csChFnd80/06272414332D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (398)
7702

>  <Formula> (398)
C17H19FN4O2

>  <MolWeight> (398)
330.3567632

>  <Cat> (398)
S0864

>  <Name> (398)
ACY-775

>  <Synonyms> (398)
N/A

>  <Target> (398)
HDAC

>  <Form> (398)
Free Base

>  <CAS> (398)
1375466-18-4

>  <URL> (398)
http://www.selleckchem.com/products/acy-775.html

$$$$

csChFnd80/06272414332D

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  4 25  1  0  0  0  0
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M  END
>  <Mol_ID> (399)
7719

>  <Formula> (399)
C22H25NO5

>  <MolWeight> (399)
383.4376

>  <Cat> (399)
S3388

>  <Name> (399)
Sacubitrilat

>  <Synonyms> (399)
Sac, LBQ-657

>  <Target> (399)
Neprilysin

>  <Form> (399)
Free Base

>  <CAS> (399)
149709-44-4

>  <URL> (399)
http://www.selleckchem.com/products/sacubitrilat.html

$$$$

csChFnd80/06272414332D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   15.4375    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748    6.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4753    7.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744    6.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744    5.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 10 15  1  0  0  0  0
  1  7  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  2  0  0  0  0
 16 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 16 26  2  0  0  0  0
 17 23  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 19 30  2  0  0  0  0
 20 27  2  0  0  0  0
  4 18  2  0  0  0  0
M  END
>  <Mol_ID> (400)
7730

>  <Formula> (400)
C25H27N5

>  <MolWeight> (400)
397.51538

>  <Cat> (400)
S9678

>  <Name> (400)
AT-56

>  <Synonyms> (400)
N/A

>  <Target> (400)
PGDS

>  <Form> (400)
Free Base

>  <CAS> (400)
162640-98-4

>  <URL> (400)
http://www.selleckchem.com/products/at-56.html

$$$$

csChFnd80/06272414332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.4870    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    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    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
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (401)
7741

>  <Formula> (401)
C10H12O2

>  <MolWeight> (401)
164.20108

>  <Cat> (401)
S3592

>  <Name> (401)
4-Phenylbutyric acid (4-PBA)

>  <Synonyms> (401)
Benzenebutyric acid

>  <Target> (401)
Autophagy,HDAC

>  <Form> (401)
Free Base

>  <CAS> (401)
1821-12-1

>  <URL> (401)
http://www.selleckchem.com/products/4-phenylbutyric-acid-4-pba-.html

$$$$

csChFnd80/06272414332D

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    5.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    7.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    7.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4288    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  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
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (402)
7768

>  <Formula> (402)
C17H19N3O7S

>  <MolWeight> (402)
409.41366

>  <Cat> (402)
S3511

>  <Name> (402)
FOY251

>  <Synonyms> (402)
N/A

>  <Target> (402)
COVID-19,Serine Protease

>  <Form> (402)
Free Base

>  <CAS> (402)
71079-09-9

>  <URL> (402)
http://www.selleckchem.com/products/foy251.html

$$$$

csChFnd80/06272414332D

 51 53  0  0  0  0  0  0  0  0999 V2000
   10.1083    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1288    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1288    6.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5083    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    7.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0288    7.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2467    9.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2288    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7288    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1288    6.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3288    6.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 51  1  0  0  0  0
  2 32  1  0  0  0  0
  2 46  1  0  0  0  0
  3 29  2  0  0  0  0
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 10 17  1  0  0  0  0
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 23 26  2  0  0  0  0
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 28 32  1  0  0  0  0
 30 36  1  0  0  0  0
 31 34  1  0  0  0  0
 33 37  2  0  0  0  0
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 39 44  1  0  0  0  0
 40 45  1  0  0  0  0
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 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Mol_ID> (403)
7781

>  <Formula> (403)
C35H45N7O8S

>  <MolWeight> (403)
723.8389

>  <Cat> (403)
S5960

>  <Name> (403)
Dabigatran etexilate mesylate

>  <Synonyms> (403)
Pradaxa, BIBR 1048MS, Dabigatran etexilate methanesulfonate

>  <Target> (403)
Thrombin

>  <Form> (403)
Mesylate

>  <CAS> (403)
872728-81-9

>  <URL> (403)
http://www.selleckchem.com/products/dabigatran-etexilate-mesylate.html

$$$$

csChFnd80/06272414332D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   18.1860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 22 23  1  0  0  0  0
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 21 29  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (404)
7919

>  <Formula> (404)
C25H28ClN3O

>  <MolWeight> (404)
421.96232

>  <Cat> (404)
S6883

>  <Name> (404)
HBX 19818

>  <Synonyms> (404)
N/A

>  <Target> (404)
DUB

>  <Form> (404)
Free Base

>  <CAS> (404)
1426944-49-1

>  <URL> (404)
http://www.selleckchem.com/products/hbx-19818.html

$$$$

csChFnd80/06272414332D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
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  8 20  1  0  0  0  0
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  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
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 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
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 21 23  1  0  0  0  0
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M  END
>  <Mol_ID> (405)
7967

>  <Formula> (405)
C17H20N2O5S

>  <MolWeight> (405)
364.4161

>  <Cat> (405)
S9909

>  <Name> (405)
ARP 100

>  <Synonyms> (405)
MMP-2 Inhibitor III, Compound 10a

>  <Target> (405)
MMP

>  <Form> (405)
Free Base

>  <CAS> (405)
704888-90-4

>  <URL> (405)
http://www.selleckchem.com/products/arp-100.html

$$$$

csChFnd80/06272414332D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.4576    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6728    4.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    5.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8879    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4572    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2421    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    2.2306    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
  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
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  3  8  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
  9 16  1  0  0  0  0
  1 11  1  0  0  0  0
  1 23  2  0  0  0  0
M  END
>  <Mol_ID> (406)
8062

>  <Formula> (406)
C19H23ClN2O

>  <MolWeight> (406)
330.85172

>  <Cat> (406)
S6943

>  <Name> (406)
IU1-47

>  <Synonyms> (406)
N/A

>  <Target> (406)
DUB

>  <Form> (406)
Free Base

>  <CAS> (406)
670270-31-2

>  <URL> (406)
http://www.selleckchem.com/products/iu1-47.html

$$$$

csChFnd80/06272414332D

 49 53  0  0  0  0  0  0  0  0999 V2000
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 34 37  2  0  0  0  0
 35 39  1  0  0  0  0
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 40 41  1  0  0  0  0
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 43 46  2  0  0  0  0
 44 45  1  0  0  0  0
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 47 49  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
>  <Mol_ID> (407)
8072

>  <Formula> (407)
C38H50N6O5

>  <MolWeight> (407)
670.8408

>  <Cat> (407)
S9625

>  <Name> (407)
Saquinavir (Ro 31-8959)

>  <Synonyms> (407)
Ro 31-8959,SAQ

>  <Target> (407)
HIV Protease

>  <Form> (407)
Free Base

>  <CAS> (407)
127779-20-8

>  <URL> (407)
http://www.selleckchem.com/products/saquinavir.html

$$$$

csChFnd80/06272414332D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (408)
8080

>  <Formula> (408)
C20H11F6N5O2

>  <MolWeight> (408)
467.3240592

>  <Cat> (408)
S9896

>  <Name> (408)
JNJ-67856633

>  <Synonyms> (408)
JNJ-6633

>  <Target> (408)
MALT

>  <Form> (408)
Free Base

>  <CAS> (408)
2230273-76-2

>  <URL> (408)
http://www.selleckchem.com/products/jnj-67856633.html

$$$$

csChFnd80/06272414332D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (409)
8107

>  <Formula> (409)
C17H22N2O3

>  <MolWeight> (409)
302.36818

>  <Cat> (409)
E0073

>  <Name> (409)
CL-82198

>  <Synonyms> (409)
N/A

>  <Target> (409)
MMP

>  <Form> (409)
Free Base

>  <CAS> (409)
307002-71-7

>  <URL> (409)
http://www.selleckchem.com/products/cl-82198.html

$$$$

csChFnd80/06272414332D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 17  7  1  0  0  0  0
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 11 16  2  0  0  0  0
 31  4  1  0  0  0  0
 19  8  1  0  0  0  0
  3 21  1  0  0  0  0
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 16 13  1  0  0  0  0
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M  END
>  <Mol_ID> (410)
8116

>  <Formula> (410)
C18H19F8N5O2

>  <MolWeight> (410)
489.3629856

>  <Cat> (410)
E0122

>  <Name> (410)
Gemigliptin

>  <Synonyms> (410)
Zemiglo, LC15-0444

>  <Target> (410)
DPP

>  <Form> (410)
Free Base

>  <CAS> (410)
911637-19-9

>  <URL> (410)
http://www.selleckchem.com/products/gemigliptin.html

$$$$

csChFnd80/06272414332D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (411)
8168

>  <Formula> (411)
C19H12N2O8

>  <MolWeight> (411)
396.30718

>  <Cat> (411)
E0079

>  <Name> (411)
Compound W

>  <Synonyms> (411)
3,5-Bis(4-nitrophenoxy)benzoic acid

>  <Target> (411)
Secretase

>  <Form> (411)
free base

>  <CAS> (411)
173550-33-9

>  <URL> (411)
http://www.selleckchem.com/products/compound-w.html

$$$$

csChFnd80/06272414332D

 71 78  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (412)
8228

>  <Formula> (412)
C50H57NO17

>  <MolWeight> (412)
943.98408

>  <Cat> (412)
S0563

>  <Name> (412)
10-Deacetyl-7-xylosyl paclitaxel

>  <Synonyms> (412)
10-Deacetyl-7-xylosyltaxol, 7-xylosyl-10-deacetylpaclitaxel

>  <Target> (412)
Bcl-2,Caspase

>  <Form> (412)
free base

>  <CAS> (412)
90332-63-1

>  <URL> (412)
http://www.selleckchem.com/products/10-deacetyl-7-xylosyl-paclitaxel.html

$$$$

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>  <Mol_ID> (413)
8321

>  <Formula> (413)
C10H12N4O2

>  <MolWeight> (413)
220.22788

>  <Cat> (413)
E0363

>  <Name> (413)
Compound 11

>  <Target> (413)
Secretase

>  <Form> (413)
free base

>  <CAS> (413)
842964-18-5

>  <URL> (413)
http://www.selleckchem.com/products/compound-11.html

$$$$

csChFnd80/06272414332D

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(E)
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M  END
>  <Mol_ID> (414)
8329

>  <Formula> (414)
C15H9N5OR

>  <MolWeight> (414)
275.26486

>  <Cat> (414)
E0389

>  <Name> (414)
DUBs-IN-2

>  <Synonyms> (414)
N/A

>  <Target> (414)
DUB

>  <Form> (414)
free base

>  <CAS> (414)
924296-19-5

>  <URL> (414)
http://www.selleckchem.com/products/dubs-in-2.html

$$$$

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>  <Mol_ID> (415)
8424

>  <Formula> (415)
C23H25N3O4S2

>  <MolWeight> (415)
471.5923

>  <Cat> (415)
E0808

>  <Name> (415)
BI-6C9

>  <Target> (415)
Apoptosis related

>  <Form> (415)
free base

>  <CAS> (415)
791835-21-7

>  <URL> (415)
http://www.selleckchem.com/products/bl-6C9.html

$$$$

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    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.8024    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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 16  2  0  0  0  0
 14 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 25 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 25  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (416)
8455

>  <Formula> (416)
C32H47N5O6S

>  <MolWeight> (416)
629.81048

>  <Cat> (416)
E1014

>  <Name> (416)
Upamostat (WX-671)

>  <Synonyms> (416)
WX-671

>  <Target> (416)
Serine Protease

>  <Form> (416)
free base

>  <CAS> (416)
590368-25-5

>  <URL> (416)
http://www.selleckchem.com/products/upamostat-wx-671.html

$$$$

csChFnd80/06272414332D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2165    1.4409    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
  6 15  1  6  0  0  0
 10 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (417)
8478

>  <Formula> (417)
C13H24N2O4

>  <MolWeight> (417)
272.34066

>  <Cat> (417)
E1138

>  <Name> (417)
CQ31

>  <Target> (417)
HIV

>  <Form> (417)
free base

>  <URL> (417)
http://www.selleckchem.com/products/cq31.html

$$$$

csChFnd80/06272414332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.4578    3.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3813    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    5.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9890    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7738    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (418)
8484

>  <Formula> (418)
C15H12ClN3O

>  <MolWeight> (418)
285.72828

>  <Cat> (418)
E1150

>  <Name> (418)
SIRT7 inhibitor 97491

>  <Target> (418)
Sirtuin

>  <Form> (418)
free base

>  <CAS> (418)
1807758-81-1

>  <URL> (418)
http://www.selleckchem.com/products/sirt7-inhibitor-97491.html

$$$$

csChFnd80/06272414332D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6165    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165    4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7165    4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6165    3.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4165    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8165    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7165    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2165    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4341    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3936    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    7.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 22  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
 26  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 31  1  1  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (419)
8513

>  <Formula> (419)
C22H30O8

>  <MolWeight> (419)
422.4688

>  <Cat> (419)
E2354

>  <Name> (419)
Valepotriate

>  <Target> (419)
Bcl-2,Caspase,Decarboxylase,GABA Receptor

>  <Form> (419)
free base

>  <CAS> (419)
18296-44-1

>  <URL> (419)
http://www.selleckchem.com/products/valepotriate.html

$$$$

csChFnd80/06272414332D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.1098    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    6.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4413    4.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5681    8.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0654    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 21  9  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (420)
8602

>  <Formula> (420)
C17H31N3O4

>  <MolWeight> (420)
341.44574

>  <Cat> (420)
P1134

>  <Name> (420)
diprotin A

>  <Synonyms> (420)
Ile-Pro-Ile

>  <Target> (420)
DPP

>  <Form> (420)
Diacetate

>  <CAS> (420)
90614-48-5

>  <URL> (420)
http://www.selleckchem.com/products/diprotin-a.html

$$$$

csChFnd80/06272414332D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.4750    0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627    2.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    3.4305    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4319    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    6.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0417    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    7.6305    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    3.4305    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.0417    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2542    3.4305    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    8.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    6.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2542    6.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.7672    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.7672    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (421)
8624

>  <Formula> (421)
C20H10Br2HgNa2O6

>  <MolWeight> (421)
752.66734

>  <Cat> (421)
S6872

>  <Name> (421)
Merbromin

>  <Synonyms> (421)
Mercurochrome, Merbromine, Mercurocol, Sodium mercurescein, Asceptichrome, Supercrome, Brocasept, Cinfacromin

>  <Target> (421)
3C-Like Protease,Bacterial

>  <Form> (421)
free base

>  <CAS> (421)
129-16-8

>  <URL> (421)
http://www.selleckchem.com/products/merbromin.html

$$$$

csChFnd80/06272414332D

 35 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0352    4.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    5.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215    6.9784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7425    7.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6099    6.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1502    7.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    5.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937    7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  1  0  0  0
  2 26  1  1  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 23 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 20 35  1  6  0  0  0
M  END
>  <Mol_ID> (422)
8678

>  <Formula> (422)
C27H43NO2

>  <MolWeight> (422)
413.63582

>  <Cat> (422)
S3309

>  <Name> (422)
Solasodine

>  <Synonyms> (422)
Purapuridine, Solancarpidine, Solasodin, Salasodine, Salasdine

>  <Target> (422)
Akt,MicroRNA,MMP,PI3K

>  <Form> (422)
free base

>  <CAS> (422)
126-17-0

>  <URL> (422)
http://www.selleckchem.com/products/solasodine.html

$$$$

csChFnd80/06272414332D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6374   11.2002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873   11.2002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    7.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    8.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9123    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 14  3  1  1  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 18 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (423)
8755

>  <Formula> (423)
C22H20F2N2O4

>  <MolWeight> (423)
414.4020064

>  <Cat> (423)
S0479

>  <Name> (423)
ZK824859

>  <Synonyms> (423)
N/A

>  <Target> (423)
Serine Protease

>  <Form> (423)
Free base

>  <CAS> (423)
2254001-81-3

>  <URL> (423)
http://www.selleckchem.com/products/zk824859.html

$$$$

csChFnd80/06272414332D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.4573   12.0028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258   11.0355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    4.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  3  0  0  0  0
  8 19  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (424)
8765

>  <Formula> (424)
C17H14F2N4O2

>  <MolWeight> (424)
344.3154664

>  <Cat> (424)
S0842

>  <Name> (424)
SP-13786

>  <Synonyms> (424)
UAMC-1110

>  <Target> (424)
PREP

>  <Form> (424)
Free base

>  <CAS> (424)
1448440-52-5

>  <URL> (424)
http://www.selleckchem.com/products/sp-13786.html

$$$$

csChFnd80/06272414332D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0873    7.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    6.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5122    6.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5122    7.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    8.4700    0.0000 C   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
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   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
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20  3  1  1  0  0  0
 12 27  2  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (425)
8774

>  <Formula> (425)
C21H30N2O6

>  <MolWeight> (425)
406.4727

>  <Cat> (425)
S1522

>  <Name> (425)
Tosedostat (CHR2797)

>  <Target> (425)
Aminopeptidase

>  <Form> (425)
Free base

>  <CAS> (425)
238750-77-1

>  <URL> (425)
http://www.selleckchem.com/products/CHR-2797(Tosedostat).html

$$$$

csChFnd80/06272414332D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   10.9454    8.5421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
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 23 20  1  0  0  0  0
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 25 22  1  0  0  0  0
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  9 18  1  1  0  0  0
 21 30  1  0  0  0  0
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M  END
>  <Mol_ID> (426)
8775

>  <Formula> (426)
C22H20F5N3O3

>  <MolWeight> (426)
469.404516

>  <Cat> (426)
S1575

>  <Name> (426)
RO4929097

>  <Synonyms> (426)
RG-4733

>  <Target> (426)
Beta Amyloid,Notch,Secretase

>  <Form> (426)
Free base

>  <CAS> (426)
847925-91-1

>  <URL> (426)
http://www.selleckchem.com/products/RO4929097.html

$$$$

csChFnd80/06272414332D

 37 41  0  0  0  0  0  0  0  0999 V2000
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  4 15  1  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
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 36 31  1  0  0  0  0
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M  END
>  <Mol_ID> (427)
8790

>  <Formula> (427)
C25H14F7N5

>  <MolWeight> (427)
517.4009824

>  <Cat> (427)
S3395

>  <Name> (427)
Tegobuvir

>  <Synonyms> (427)
TGV, GS 333126, GS-9190

>  <Target> (427)
HCV Protease

>  <Form> (427)
Free base

>  <CAS> (427)
1000787-75-6

>  <URL> (427)
http://www.selleckchem.com/products/tegobuvir.html

$$$$

csChFnd80/06272414332D

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  8 13  2  0  0  0  0
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 10 15  2  0  0  0  0
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M  END
>  <Mol_ID> (428)
8837

>  <Formula> (428)
C20H20N4O2

>  <MolWeight> (428)
348.3984

>  <Cat> (428)
S6933

>  <Name> (428)
GEN-6776

>  <Synonyms> (428)
N/A

>  <Target> (428)
DUB

>  <Form> (428)
Free base

>  <CAS> (428)
2009273-71-4

>  <URL> (428)
http://www.selleckchem.com/products/gen-6776.html

$$$$

csChFnd80/06272414332D

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 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (429)
8843

>  <Formula> (429)
C22H30FN3O7

>  <MolWeight> (429)
467.4879032

>  <Cat> (429)
S7023

>  <Name> (429)
Z-VAD-FMK

>  <Synonyms> (429)
Z-VAD(OMe)-FMK

>  <Target> (429)
Caspase

>  <Form> (429)
Free base

>  <CAS> (429)
187389-52-2

>  <URL> (429)
http://www.selleckchem.com/products/z-vad-fmk.html

$$$$

csChFnd80/06272414332D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   10.4186    2.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  6  0  0  0
  7 11  1  6  0  0  0
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  5 13  1  6  0  0  0
 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (430)
8849

>  <Formula> (430)
C19H18F3N5O2S

>  <MolWeight> (430)
437.4387296

>  <Cat> (430)
S8600

>  <Name> (430)
Elenbecestat

>  <Synonyms> (430)
E2609

>  <Target> (430)
BACE

>  <Form> (430)
Free base

>  <CAS> (430)
1388651-30-6

>  <URL> (430)
http://www.selleckchem.com/products/elenbecestat.html

$$$$

csChFnd80/06272414332D

 38 42  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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  6  1  1  0  0  0  0
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  5 11  1  0  0  0  0
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 31 38  1  0  0  0  0
M  END
>  <Mol_ID> (431)
8890

>  <Formula> (431)
C29H27NO8

>  <MolWeight> (431)
517.52658

>  <Cat> (431)
S8966

>  <Name> (431)
T-5224

>  <Synonyms> (431)
N/A

>  <Target> (431)
Interleukins,MMP

>  <Form> (431)
Free base

>  <CAS> (431)
530141-72-1

>  <URL> (431)
http://www.selleckchem.com/products/t-5224.html

$$$$

csChFnd80/06272414332D

 61 68  0  0  0  0  0  0  0  0999 V2000
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 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (432)
8891

>  <Formula> (432)
C47H57ClN8O5

>  <MolWeight> (432)
849.45908

>  <Cat> (432)
S8967

>  <Name> (432)
XL177A

>  <Synonyms> (432)
N/A

>  <Target> (432)
DUB

>  <Form> (432)
Free base

>  <CAS> (432)
2417089-74-6

>  <URL> (432)
http://www.selleckchem.com/products/xl177a.html

$$$$

csChFnd80/06272414332D

 37 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (433)
8909

>  <Formula> (433)
C24H33ClN4O8

>  <MolWeight> (433)
540.99382

>  <Cat> (433)
S9727

>  <Name> (433)
Ac-YVAD-cmk

>  <Synonyms> (433)
Caspase-1 Inhibitor II

>  <Target> (433)
Interleukins

>  <Form> (433)
Free base

>  <CAS> (433)
178603-78-6

>  <URL> (433)
http://www.selleckchem.com/products/ac-yvad-cmk.html

$$$$

csChFnd80/06272414332D

 39 39  0  0  0  0  0  0  0  0999 V2000
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 21  3  1  6  0  0  0
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M  END
>  <Mol_ID> (434)
8910

>  <Formula> (434)
C26H37ClN4O8

>  <MolWeight> (434)
569.04698

>  <Cat> (434)
S9817

>  <Name> (434)
Ac-FLTD-CMK

>  <Synonyms> (434)
N/A

>  <Target> (434)
Caspase,Pyroptosis

>  <Form> (434)
Free base

>  <CAS> (434)
2376255-48-8

>  <URL> (434)
http://www.selleckchem.com/products/ac-fltd-cmk.html

$$$$

csChFnd80/06272414332D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 11  4  1  1  0  0  0
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 10 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (435)
8931

>  <Formula> (435)
C22H21Cl2N7O

>  <MolWeight> (435)
470.35444

>  <Cat> (435)
E0116

>  <Name> (435)
PF-06446846 hydrochloride

>  <Synonyms> (435)
PF846

>  <Target> (435)
PCSK9

>  <Form> (435)
Hydrochloride

>  <CAS> (435)
1632250-50-0

>  <URL> (435)
http://www.selleckchem.com/products/pf-06446846-hydrochloride.html

$$$$

csChFnd80/06272414332D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (436)
8965

>  <Formula> (436)
C30H37N3O4S

>  <MolWeight> (436)
535.69748

>  <Cat> (436)
E1098

>  <Name> (436)
MF-094

>  <Target> (436)
DUB

>  <Form> (436)
Free base

>  <CAS> (436)
2241025-68-1

>  <URL> (436)
http://www.selleckchem.com/products/mf-094.html

$$$$

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M  CFW  50 BOND_GSTEREO 4
M  END
>  <Mol_ID> (437)
9037

>  <Formula> (437)
C31H43N3Na10O49S8

>  <MolWeight> (437)
1728.08152

>  <Cat> (437)
S3736

>  <Name> (437)
Fondaparinux Sodium (Org 31540)

>  <Synonyms> (437)
Natural heparin pentasaccharide Sodium, Fondaparin sodium, SR-90107A

>  <Target> (437)
Factor Xa

>  <Form> (437)
Sodium salt

>  <CAS> (437)
114870-03-0

>  <URL> (437)
http://www.selleckchem.com/products/fondaparinux-sodium.html

$$$$

csChFnd80/06272414332D

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    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    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
    3.6374    7.0000    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4110    2.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2846    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7805    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7172    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
 11  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  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
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (438)
9072

>  <Formula> (438)
C22H20ClN7O

>  <MolWeight> (438)
433.8935

>  <Cat> (438)
S0849

>  <Name> (438)
PF-06446846

>  <Synonyms> (438)
N/A

>  <Target> (438)
PCSK9

>  <Form> (438)
Free base

>  <CAS> (438)
1632250-49-7

>  <URL> (438)
http://www.selleckchem.com/products/pf-06446846.html

$$$$
Phenylthiourea
csChFnd80/06272414332D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.6201    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  2  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
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (439)
9639

>  <Formula> (439)
C7H8N2S

>  <MolWeight> (439)
152.21682

>  <Cat> (439)
E2908

>  <Name> (439)
1-PHENYL-2-THIOUREA

>  <Synonyms> (439)
N-Phenylthiourea, PTU, Phenylthiocarbamide

>  <Target> (439)
Tyrosinase

>  <Form> (439)
Free base

>  <CAS> (439)
103-85-5

>  <URL> (439)
https://www.selleckchem.com/products/1-phenyl-2-thiourea.html

$$$$
N-[(Phenylmethoxy)carbonyl]-L-leucyl-N-[(1S)-1-formyl-3-methylbutyl]-L-leucin...
csChFnd80/06272414332D

 34 34  0  0  1  0  0  0  0  0999 V2000
    4.0011    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3347    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   10.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011   10.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043    7.7000    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  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 11 16  1  1  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (440)
9647

>  <Formula> (440)
C26H41N3O5

>  <MolWeight> (440)
475.62084

>  <Cat> (440)
E2899

>  <Name> (440)
MG132 SSS

>  <Synonyms> (440)
Z-Leu-Leu-Leu-al, MG132

>  <Target> (440)
Cysteine Protease

>  <Form> (440)
Free base

>  <CAS> (440)
133407-82-6

>  <URL> (440)
https://www.selleckchem.com/products/mg-132-sss.html

$$$$
CB5175767.MOL
csChFnd80/06272414332D

 35 39  0  0  1  0  0  0  0  0999 V2000
    1.9341   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    3.0938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2197   -1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5052   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  1  0  0  0
 13 14  1  0  0  0  0
 13  9  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 15  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 14  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  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
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (441)
9654

>  <Formula> (441)
C25H29FN4O5

>  <MolWeight> (441)
484.5199632

>  <Cat> (441)
E2886

>  <Name> (441)
LY3000328

>  <Synonyms> (441)
Z-FL-COCHO, Compound 5

>  <Target> (441)
Cysteine Protease

>  <Form> (441)
Free base

>  <CAS> (441)
1373215-15-6

>  <URL> (441)
https://www.selleckchem.com/products/ly3000328.html

$$$$
0Chemicalbook1933514-13-6.MOL
csChFnd80/06272414332D

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.1987   -1.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -2.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070   -1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -0.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    1.5947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    3.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -2.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6794   -0.0774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 24  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
  6  8  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  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
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 29 36  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (442)
9686

>  <Formula> (442)
C26H26FN5O4

>  <MolWeight> (442)
491.5141432

>  <Cat> (442)
E1342

>  <Name> (442)
Sebetralstat

>  <Synonyms> (442)
KVD900

>  <Target> (442)
Serine protease

>  <Form> (442)
free base

>  <CAS> (442)
1933514-13-6

>  <URL> (442)
https://www.selleckchem.com/products/sebetralstat-kvd900.html

$$$$
309735-96-4.MOL
csChFnd80/06272414332D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.4983    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4983   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4983    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 20  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
  4 18  1  0  0  0  0
  5  6  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  2  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 14 15  1  0  0  0  0
 14 12  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 18 19  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (443)
9692

>  <Formula> (443)
C22H18N4

>  <MolWeight> (443)
338.40512

>  <Cat> (443)
E1330

>  <Name> (443)
Usp22i-S02

>  <Synonyms> (443)
USP22-IN-1, compound S02

>  <Target> (443)
DUB

>  <Form> (443)
free base

>  <CAS> (443)
309735-96-4

>  <URL> (443)
https://www.selleckchem.com/products/usp22i-s02.html

$$$$
(3bS,4aR)-N-[(1S)-1-[3-[4-Chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoro...
csChFnd80/06272414332D

 66 72  0  0  1  0  0  0  0  0999 V2000
    4.7970   13.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   13.4660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   14.8364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287   13.1439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    6.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    9.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742    6.6686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5442    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    7.4810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    7.6964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   12.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4642   16.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   13.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017   16.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978   16.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3379   14.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    2.6675    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1045    9.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2491   10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2185   11.4943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3935   11.3803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2795    9.2055    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8151    4.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2798    5.1004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2889    8.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5442    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0842    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742    9.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0842   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4247    7.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3943    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 38  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 44  1  0  0  0  0
 10 50  1  0  0  0  0
 11 42  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  3  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 18  1  0  0  0  0
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 16 21  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  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
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
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 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 65  1  1  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  2  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 66  1  1  0  0  0
 41 43  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 56  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 49  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  2  0  0  0  0
 53 55  2  0  0  0  0
 54 55  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  2  0  0  0  0
 59 62  1  0  0  0  0
 59 63  2  0  0  0  0
 60 64  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  2  0  0  0  0
M  END
>  <Mol_ID> (444)
9726

>  <Formula> (444)
C39H32ClF10N7O5S2

>  <MolWeight> (444)
968.282312

>  <Cat> (444)
S9633

>  <Name> (444)
GS-6207

>  <Synonyms> (444)
Lenacapavir

>  <Target> (444)
HIV Protease

>  <Form> (444)
Free base

>  <CAS> (444)
2189684-44-2

>  <URL> (444)
https://www.selleckchem.com/products/gs-6207.html

$$$$
Saquinavir mesylate
csChFnd80/06272414332D

 56 59  0  0  0  0  0  0  0  0999 V2000
    6.6684   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0021   10.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3358   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3358    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    9.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6694   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   10.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3347   14.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   16.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   16.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6684   16.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3358   16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   19.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   15.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   17.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5426    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  5 34  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
  8 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  6  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  1  0  0  0
 29 31  1  0  0  0  0
 29 51  1  1  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (445)
9748

>  <Formula> (445)
C39H54N6O8S

>  <MolWeight> (445)
766.94646

>  <Cat> (445)
E4466

>  <Name> (445)
Saquinavir Mesylate

>  <Synonyms> (445)
Ro 31-8959/003

>  <Target> (445)
HIV Protease

>  <Form> (445)
Mesylate 

>  <CAS> (445)
149845-06-7

>  <URL> (445)
https://www.selleckchem.com/products/saquinavir-mesylate.html

$$$$
Thiorphan
csChFnd80/06272414332D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.6201    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9302    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    6.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (446)
9750

>  <Formula> (446)
C12H15NO3S

>  <MolWeight> (446)
253.3174

>  <Cat> (446)
E4454

>  <Name> (446)
DL-Thiorphan

>  <Synonyms> (446)
DL-3-Mercapto-2-benzylpropanoylglycine

>  <Target> (446)
Neprilysin

>  <Form> (446)
Free base

>  <CAS> (446)
76721-89-6

>  <URL> (446)
https://www.selleckchem.com/products/dl-thiorphan.html

$$$$
NÎ±-Tosyl-L-phenylalanine chloromethyl ketone
csChFnd80/06272414332D

 23 24  0  0  1  0  0  0  0  0999 V2000
    3.8500    5.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6200    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    6.6685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    5.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    8.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    6.6685    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (447)
9769

>  <Formula> (447)
C17H18ClNO3S

>  <MolWeight> (447)
351.84772

>  <Cat> (447)
E4030

>  <Name> (447)
N-p-Tosyl-L-phenylalanine chloromethyl ketone

>  <Synonyms> (447)
Tosyl phenylalanyl chloromethyl ketone, TPCK

>  <Target> (447)
Others

>  <Form> (447)
Free base

>  <CAS> (447)
402-71-1

>  <URL> (447)
https://www.selleckchem.com/products/n-p-tosyl-l-phenylalanine-chloromethyl-ketone.html

$$$$
AÎ²25-35
csChFnd80/06272414332D

 73 72  0  0  1  0  0  0  0  0999 V2000
   20.0057    8.4702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3393    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    9.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    6.9302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6731    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393   10.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0068    9.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0045    9.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3383    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3405    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0068   10.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.6731   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0080    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3405   13.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372   10.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3416    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    9.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6753    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3416   10.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0090    9.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0023    9.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3360    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3428    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0090   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3428    6.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6765    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3428   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3360   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6765    6.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   37.3438    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3428    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0101    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.6776    6.9302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3337    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3337   11.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0113    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6675    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
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 10  5  1  1  0  0  0
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 44 51  1  0  0  0  0
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 54 60  1  0  0  0  0
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 71 73  1  0  0  0  0
M  END
>  <Mol_ID> (448)
9817

>  <Formula> (448)
C45H81N13O14S

>  <MolWeight> (448)
1060.26834

>  <Cat> (448)
E2948

>  <Name> (448)
¦Â-Amyloid (25-35)

>  <Synonyms> (448)
Amyloid beta-peptide (25-35); A¦Â25-35; ¦Â-Amyloid peptide (25-35), ¦Â-µí·ÛÑùµ°°× (25-35)

>  <Target> (448)
Beta Amyloid

>  <Form> (448)
peptide  

>  <CAS> (448)
131602-53-4

>  <URL> (448)
https://www.selleckchem.com/products/beta-amyloid-25-35.html

$$$$
2-(Chloromethyl)-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
csChFnd80/06272414332D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.8500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.3347    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6674    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2447    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0147    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0147    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5547    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5547    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (449)
9833

>  <Formula> (449)
C13H8Cl2N2OS

>  <MolWeight> (449)
311.18642

>  <Cat> (449)
E1812

>  <Name> (449)
N6F11

>  <Target> (449)
Ferroptosis

>  <Form> (449)
Free base

>  <CAS> (449)
851398-76-0

>  <URL> (449)
https://www.selleckchem.com/products/n6f11.html

$$$$
Benzamide, N-hydroxy-4-[[5-(2-thienyl)-1H-tetrazol-1-yl]methyl]-
csChFnd80/06272414332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.4902    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6503    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4203    5.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4203    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9603    5.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    2.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    1.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    3.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    3.2598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    5.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1102    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
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  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (450)
9900

>  <Formula> (450)
C13H11N5O2S

>  <MolWeight> (450)
301.32374

>  <Cat> (450)
E1469

>  <Name> (450)
ITF3756

>  <Target> (450)
HDAC6?selective inhibitors

>  <Form> (450)
Free base

>  <CAS> (450)
2247608-27-9

>  <URL> (450)
https://www.selleckchem.com/products/itf3756.html

$$$$
3-[[4-[1-[[(3S)-1-[2-(2,6-Dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoin...
csChFnd80/06272414332D

 53 60  0  0  1  0  0  0  0  0999 V2000
   22.0597    2.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2647    7.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3369    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1819    2.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
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  4 30  1  0  0  0  0
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 10 11  1  0  0  0  0
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 10 13  2  0  0  0  0
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 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 19 20  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28  4  1  1  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
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 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
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 46 48  1  0  0  0  0
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 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (451)
9919

>  <Formula> (451)
C39H45N9O5

>  <MolWeight> (451)
719.8319

>  <Cat> (451)
E1381

>  <Name> (451)
NX-2127

>  <Target> (451)
BTK

>  <Form> (451)
free base

>  <CAS> (451)
2416131-46-7

>  <URL> (451)
https://www.selleckchem.com/products/nx-2127.html

$$$$
6-(4-Cyclopropyl-6-methoxy-5-pyrimidinyl)-1-[[4-[1-(1-methylethyl)-4-(trifluo...
csChFnd80/06272414332D

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.0009    4.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089    5.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4906    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9506    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5193    4.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1456    3.5542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9261    5.5874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8928    6.3679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3336    7.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6684    7.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    9.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    6.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    8.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0381    8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    9.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    8.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    5.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458    6.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0975    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6520    5.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    4.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6343    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2606    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7787    5.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7922    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1123    4.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  3 22  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
>  <Mol_ID> (452)
9931

>  <Formula> (452)
C27H25F3N8O

>  <MolWeight> (452)
534.5356096

>  <Cat> (452)
E1214

>  <Name> (452)
KSQ-4279

>  <Synonyms> (452)
USP1-IN-1

>  <Target> (452)
DUB

>  <Form> (452)
free base

>  <CAS> (452)
2446480-97-1

>  <URL> (452)
https://www.selleckchem.com/products/ksq-4279.html

$$$$
N-Acetyl-L-tryptophyl-6-diazo-5-oxo-L-norleucine 1-methylethyl ester
csChFnd80/06272414332D

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.0010    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.7709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    9.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.8510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   12.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3358    9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   13.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   14.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3370    9.0810    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    5.3348    4.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9412    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (453)
9952

>  <Formula> (453)
C22H27N5O5

>  <MolWeight> (453)
441.48028

>  <Cat> (453)
E1203

>  <Name> (453)
Sirpiglenastat

>  <Synonyms> (453)
DRP-104

>  <Target> (453)
Glutaminase

>  <Form> (453)
Free base

>  <CAS> (453)
2079939-05-0

>  <URL> (453)
https://www.selleckchem.com/products/sirpiglenastat.html

$$$$
9-[(Phenylmethoxy)imino]-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile
csChFnd80/06272414332D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.7660    4.5705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0997    5.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4335    4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    5.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    3.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    7.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    5.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    6.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    8.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3019    8.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    9.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    9.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7672    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7672    6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1009    4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1009    7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4345    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4345    6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  3  0  0  0  0
  4 15  1  0  0  0  0
  6  7  3  0  0  0  0
  6 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (454)
9956

>  <Formula> (454)
C20H11N5O

>  <MolWeight> (454)
337.33424

>  <Cat> (454)
E0392

>  <Name> (454)
Dubs-IN-1

>  <Target> (454)
DUB

>  <Form> (454)
free base

>  <CAS> (454)
924296-18-4

>  <URL> (454)
https://www.selleckchem.com/products/dubs-in-1.html

$$$$
