ABT-888(Veliparib).cdx
csChFnd80/06272414342D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    1.2124    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 N   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
    6.7973    2.5326    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
  7  8  1  0  0  0  0
  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
 13 14  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
csChFnd80/06272414342D

 28 29  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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    7.2831    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   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
 11 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 20 15  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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
csChFnd80/06272414342D

 19 21  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
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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
csChFnd80/06272414342D

 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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 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
 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
csChFnd80/06272414342D

 23 24  0  0  0  0  0  0  0  0999 V2000
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   12.0991    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    4.8879    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  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
 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
 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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 32 36  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

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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
csChFnd80/06272414342D

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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
csChFnd80/06272414342D

 28 30  0  0  0  0  0  0  0  0999 V2000
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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

$$$$

csChFnd80/06272414342D

 29 31  0  0  0  0  0  0  0  0999 V2000
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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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  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 28  1  0  0  0  0
 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
csChFnd80/06272414342D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  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
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 18 23  2  0  0  0  0
 14 19  1  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 30  1  0  0  0  0
  9 24  1  0  0  0  0
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
csChFnd80/06272414342D

 10 10  0  0  0  0  0  0  0  0999 V2000
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  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
csChFnd80/06272414342D

 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
    7.2820    6.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    6.6363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4146    8.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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   12.1800   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   13.0050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
 11  8  1  0  0  0  0
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 12 13  1  0  0  0  0
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 18 16  1  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
csChFnd80/06272414342D

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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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    6.9495    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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 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 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
 12 36  1  1  0  0  0
  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
csChFnd80/06272414342D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.0247    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
csChFnd80/06272414342D

 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
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
csChFnd80/06272414342D

 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
    9.6953    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   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
    9.6953   10.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  4  5  1  0  0  0  0
  5  6  2  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  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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

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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
csChFnd80/06272414342D

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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
csChFnd80/06272414342D

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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
csChFnd80/06272414342D

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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
csChFnd80/06272414342D

 22 24  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/06272414342D

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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
csChFnd80/06272414342D

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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)
http://selleckchem.com/products/SB939.html

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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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503612-47-3

>  <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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

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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
csChFnd80/06272414342D

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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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   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
 16 17  1  0  0  0  0
 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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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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  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
csChFnd80/06272414342D

 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
csChFnd80/06272414342D

 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
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 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
csChFnd80/06272414342D

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   20.6198    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6183   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 26  1  0  0  0  0
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 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
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 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

$$$$
CI994.cdx
csChFnd80/06272414342D

 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
    5.5879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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 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> (52)
615

>  <Formula> (52)
C15H15N3O2

>  <MolWeight> (52)
269.2985

>  <Cat> (52)
S2818

>  <Name> (52)
Tacedinaline (CI994)

>  <Synonyms> (52)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (52)
HDAC

>  <Form> (52)
free base

>  <CAS> (52)
112522-64-2

>  <URL> (52)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Salidroside.cdx
csChFnd80/06272414342D

 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
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  2  3  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 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> (53)
623

>  <Formula> (53)
C14H20O7

>  <MolWeight> (53)
300.3044

>  <Cat> (53)
S2396

>  <Name> (53)
Salidroside

>  <Synonyms> (53)
Rhodioloside

>  <Target> (53)
Mitophagy,mTOR,PREP

>  <Form> (53)
free base

>  <CAS> (53)
10338-51-9

>  <URL> (53)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Dabigatran etexilate.cdx
csChFnd80/06272414342D

 46 49  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9826    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1950    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (54)
647

>  <Formula> (54)
C34H41N7O5

>  <MolWeight> (54)
627.73324

>  <Cat> (54)
S2154

>  <Name> (54)
Dabigatran (BIBR-1048) etexilate

>  <Synonyms> (54)
BIBR-1048

>  <Target> (54)
Thrombin

>  <Form> (54)
free base

>  <CAS> (54)
211915-06-9

>  <URL> (54)
http://selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$

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>  <Mol_ID> (55)
651

>  <Formula> (55)
C24H30ClN3O5

>  <MolWeight> (55)
475.9651

>  <Cat> (55)
S2170

>  <Name> (55)
Givinostat (ITF2357)

>  <Synonyms> (55)
N/A

>  <Target> (55)
HDAC

>  <Form> (55)
Chloride

>  <CAS> (55)
732302-99-7

>  <URL> (55)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (56)
652

>  <Formula> (56)
C9H6O4

>  <MolWeight> (56)
178.14154

>  <Cat> (56)
S2554

>  <Name> (56)
Daphnetin

>  <Synonyms> (56)
N/A

>  <Target> (56)
EGFR,PKA,PKC

>  <Form> (56)
free base

>  <CAS> (56)
486-35-1

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

$$$$
AG14361.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (57)
654

>  <Formula> (57)
C19H20N4O

>  <MolWeight> (57)
320.3883

>  <Cat> (57)
S2178

>  <Name> (57)
AG-14361

>  <Synonyms> (57)
N/A

>  <Target> (57)
PARP

>  <Form> (57)
free base

>  <CAS> (57)
328543-09-5

>  <URL> (57)
http://selleckchem.com/products/AG14361.html

$$$$
MLN2238.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (58)
656

>  <Formula> (58)
C14H19BCl2N2O4

>  <MolWeight> (58)
361.02866

>  <Cat> (58)
S2180

>  <Name> (58)
Ixazomib (MLN2238)

>  <Synonyms> (58)
N/A

>  <Target> (58)
Autophagy,Proteasome

>  <Form> (58)
Free Base

>  <CAS> (58)
1072833-77-2

>  <URL> (58)
http://selleckchem.com/products/MLN-2238.html

$$$$
MLN9708.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (59)
660

>  <Formula> (59)
C20H23BCl2N2O9

>  <MolWeight> (59)
517.12162

>  <Cat> (59)
S2181

>  <Name> (59)
Ixazomib Citrate (MLN9708) Analogue

>  <Synonyms> (59)
N/A

>  <Target> (59)
Autophagy,Proteasome

>  <Form> (59)
free base

>  <CAS> (59)
1201902-80-8

>  <URL> (59)
http://selleckchem.com/products/MLN9708.html

$$$$
Avasimibe.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (60)
664

>  <Formula> (60)
C29H43NO4S

>  <MolWeight> (60)
501.72102

>  <Cat> (60)
S2187

>  <Name> (60)
Avasimibe (CI-1011)

>  <Synonyms> (60)
PD-148515

>  <Target> (60)
Acyltransferase,P450 (e.g. CYP17)

>  <Form> (60)
free base

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

>  <URL> (60)
http://selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
DAPT.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (61)
676

>  <Formula> (61)
C23H26F2N2O4

>  <MolWeight> (61)
432.4603464

>  <Cat> (61)
S2215

>  <Name> (61)
DAPT (GSI-IX)

>  <Synonyms> (61)
LY-374973

>  <Target> (61)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (61)
free base

>  <CAS> (61)
208255-80-5

>  <URL> (61)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Arbutin.cdx
csChFnd80/06272414342D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (62)
690

>  <Formula> (62)
C12H16O7

>  <MolWeight> (62)
272.25124

>  <Cat> (62)
S2263

>  <Name> (62)
Arbutin

>  <Synonyms> (62)
Uva,p-Arbutin, ¦Â-Arbutin

>  <Target> (62)
Tyrosinase

>  <Form> (62)
free base

>  <CAS> (62)
497-76-7

>  <URL> (62)
http://selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Baicalein.cdx
csChFnd80/06272414342D

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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (63)
693

>  <Formula> (63)
C15H10O5

>  <MolWeight> (63)
270.2369

>  <Cat> (63)
S2268

>  <Name> (63)
Baicalein

>  <Synonyms> (63)
N/A

>  <Target> (63)
P450 (e.g. CYP17),PREP

>  <Form> (63)
free base

>  <CAS> (63)
491-67-8

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

$$$$
Baicalin.cdx
csChFnd80/06272414342D

 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
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    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
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
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  8  9  2  0  0  0  0
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 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
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 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> (64)
695

>  <Formula> (64)
C21H18O11

>  <MolWeight> (64)
446.36102

>  <Cat> (64)
S2269

>  <Name> (64)
Baicalin (NSC-661431)

>  <Synonyms> (64)
N/A

>  <Target> (64)
GABA Receptor,PREP

>  <Form> (64)
free base

>  <CAS> (64)
21967-41-9

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

$$$$
VX 765.cdx
csChFnd80/06272414342D

 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
    7.9517    3.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2901    1.3647    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 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 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> (65)
697

>  <Formula> (65)
C24H33ClN4O6

>  <MolWeight> (65)
508.99502

>  <Cat> (65)
S2228

>  <Name> (65)
Belnacasan (VX-765)

>  <Synonyms> (65)
N/A

>  <Target> (65)
Caspase

>  <Form> (65)
free base

>  <CAS> (65)
273404-37-8

>  <URL> (65)
http://selleckchem.com/products/VX-765.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/06272414342D

 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
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    7.2704    2.0927    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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    2.4207    0.6976    0.0000 O   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
    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
  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  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 14  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> (66)
699

>  <Formula> (66)
C20H18ClNO4

>  <MolWeight> (66)
371.81422

>  <Cat> (66)
S2271

>  <Name> (66)
Berberine chloride (NSC 646666)

>  <Synonyms> (66)
Natural Yellow 18 chloride

>  <Target> (66)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (66)
chloride

>  <CAS> (66)
633-65-8

>  <URL> (66)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Limonin.cdx
csChFnd80/06272414342D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5335    5.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6661    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4009    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (67)
731

>  <Formula> (67)
C26H30O8

>  <MolWeight> (67)
470.5116

>  <Cat> (67)
S2319

>  <Name> (67)
Limonin

>  <Synonyms> (67)
N/A

>  <Target> (67)
HIV Protease

>  <Form> (67)
free base

>  <CAS> (67)
1180-71-8

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

$$$$
Nobiletin.cdx
csChFnd80/06272414342D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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M  END
>  <Mol_ID> (68)
741

>  <Formula> (68)
C21H22O8

>  <MolWeight> (68)
402.39458

>  <Cat> (68)
S2333

>  <Name> (68)
Nobiletin (NSC 76751)

>  <Synonyms> (68)
Hexamethoxyflavone

>  <Target> (68)
MMP

>  <Form> (68)
free base

>  <CAS> (68)
478-01-3

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

$$$$
Parthenolide.cdx
csChFnd80/06272414342D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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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  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (69)
748

>  <Formula> (69)
C15H20O3

>  <MolWeight> (69)
248.3175

>  <Cat> (69)
S2341

>  <Name> (69)
(-)-Parthenolide

>  <Synonyms> (69)
N/A

>  <Target> (69)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (69)
free base

>  <CAS> (69)
20554-84-1

>  <URL> (69)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
LY 411575.cdx
csChFnd80/06272414342D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 35  1  6  0  0  0
M  END
>  <Mol_ID> (70)
784

>  <Formula> (70)
C26H23F2N3O4

>  <MolWeight> (70)
479.4753264

>  <Cat> (70)
S2714

>  <Name> (70)
LY411575

>  <Synonyms> (70)
N/A

>  <Target> (70)
Apoptosis related,Notch,Secretase

>  <Form> (70)
free base

>  <CAS> (70)
209984-57-6

>  <URL> (70)
http://selleckchem.com/products/ly-411575.html

$$$$
untitled.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (71)
827

>  <Formula> (71)
C19H18ClN3O5S

>  <MolWeight> (71)
435.88132

>  <Cat> (71)
S3002

>  <Name> (71)
Rivaroxaban (BAY 59-7939)

>  <Synonyms> (71)
BAY 59-7939

>  <Target> (71)
Factor Xa

>  <Form> (71)
free base

>  <CAS> (71)
366789-02-8

>  <URL> (71)
http://selleckchem.com/products/Rivaroxaban.html

$$$$
MG132.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (72)
844

>  <Formula> (72)
C26H41N3O5

>  <MolWeight> (72)
475.62084

>  <Cat> (72)
S2619

>  <Name> (72)
MG132

>  <Synonyms> (72)
(S,R,S)-(-)-MG-132, Z-Leu-D-Leu-Leu-al

>  <Target> (72)
Proteasome

>  <Form> (72)
free base

>  <CAS> (72)
1211877-36-9

>  <URL> (72)
http://selleckchem.com/products/MG132.html

$$$$
MK0752.cdx
csChFnd80/06272414342D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (73)
875

>  <Formula> (73)
C21H21ClF2O4S

>  <MolWeight> (73)
442.9038464

>  <Cat> (73)
S2660

>  <Name> (73)
MK-0752

>  <Synonyms> (73)
N/A

>  <Target> (73)
Beta Amyloid,Secretase

>  <Form> (73)
free base

>  <CAS> (73)
471905-41-6

>  <URL> (73)
http://selleckchem.com/products/mk-0752.html

$$$$
Curcumin.cdx
csChFnd80/06272414342D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  2  9  1  0  0  0  0
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M  END
>  <Mol_ID> (74)
894

>  <Formula> (74)
C21H20O6

>  <MolWeight> (74)
368.3799

>  <Cat> (74)
S1848

>  <Name> (74)
Curcumin

>  <Synonyms> (74)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (74)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (74)
free base

>  <CAS> (74)
458-37-7

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

$$$$
YO 01027.cdx
csChFnd80/06272414342D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (75)
914

>  <Formula> (75)
C26H23F2N3O3

>  <MolWeight> (75)
463.4759264

>  <Cat> (75)
S2711

>  <Name> (75)
Dibenzazepine (YO-01027)

>  <Synonyms> (75)
DBZ

>  <Target> (75)
Notch,Secretase

>  <Form> (75)
free base

>  <CAS> (75)
209984-56-5

>  <URL> (75)
http://selleckchem.com/products/yo-01027.html

$$$$
Linagliptin.cdx
csChFnd80/06272414342D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4579    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1836    5.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5448    6.1183    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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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 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
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 20 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
 27 22  1  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 18 30  2  0  0  0  0
 21 31  1  0  0  0  0
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 32 33  3  0  0  0  0
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 24 35  1  1  0  0  0
M  END
>  <Mol_ID> (76)
934

>  <Formula> (76)
C25H28N8O2

>  <MolWeight> (76)
472.54222

>  <Cat> (76)
S3031

>  <Name> (76)
Linagliptin (BI-1356)

>  <Synonyms> (76)
GSK2118436

>  <Target> (76)
Autophagy,Ferroptosis

>  <Form> (76)
free base

>  <CAS> (76)
668270-12-0

>  <URL> (76)
http://selleckchem.com/products/linagliptin-bi-1356.html

$$$$
SCH727965.cdx
csChFnd80/06272414342D

 29 32  0  0  0  0  0  0  0  0999 V2000
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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  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (77)
935

>  <Formula> (77)
C21H28N6O2

>  <MolWeight> (77)
396.48602

>  <Cat> (77)
S2768

>  <Name> (77)
Dinaciclib (SCH727965)

>  <Synonyms> (77)
PS-095760

>  <Target> (77)
Caspase,CDK

>  <Form> (77)
free base

>  <CAS> (77)
779353-01-4

>  <URL> (77)
http://selleckchem.com/products/dinaciclib-sch727965.html

$$$$
PAC1.cdx
csChFnd80/06272414342D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    4.1976    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
  1  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
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  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (78)
941

>  <Formula> (78)
C23H28N4O2

>  <MolWeight> (78)
392.49402

>  <Cat> (78)
S2738

>  <Name> (78)
PAC-1

>  <Synonyms> (78)
N/A

>  <Target> (78)
Caspase

>  <Form> (78)
free base

>  <CAS> (78)
315183-21-2

>  <URL> (78)
http://selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/06272414342D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    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
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  2  7  1  0  0  0  0
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  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (79)
943

>  <Formula> (79)
C20H22ClN3O2

>  <MolWeight> (79)
371.86058

>  <Cat> (79)
S2627

>  <Name> (79)
Tubastatin A HCl

>  <Synonyms> (79)
TSA HCl

>  <Target> (79)
HDAC

>  <Form> (79)
Hydrochloride

>  <CAS> (79)
1310693-92-5

>  <URL> (79)
http://selleckchem.com/products/tubastatin-a-hcl.html

$$$$
LY2811376.cdx
csChFnd80/06272414342D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (80)
1007

>  <Formula> (80)
C15H14F2N4S

>  <MolWeight> (80)
320.3602664

>  <Cat> (80)
S1528

>  <Name> (80)
LY2811376

>  <Synonyms> (80)
N/A

>  <Target> (80)
BACE,Beta Amyloid

>  <Form> (80)
free base

>  <CAS> (80)
1194044-20-6

>  <URL> (80)
http://selleckchem.com/products/LY2811376.html

$$$$
Finasteride.cdx
csChFnd80/06272414342D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (81)
1009

>  <Formula> (81)
C23H36N2O2

>  <MolWeight> (81)
372.54414

>  <Cat> (81)
S1197

>  <Name> (81)
Finasteride

>  <Synonyms> (81)
MK-906

>  <Target> (81)
5-alpha Reductase

>  <Form> (81)
free base

>  <CAS> (81)
98319-26-7

>  <URL> (81)
http://selleckchem.com/products/Finasteride.html

$$$$
Tioxolone.cdx
csChFnd80/06272414342D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (82)
1017

>  <Formula> (82)
C7H4O3S

>  <MolWeight> (82)
168.16986

>  <Cat> (82)
S2603

>  <Name> (82)
Tioxolone

>  <Synonyms> (82)
Thioxolone

>  <Target> (82)
Carbonic Anhydrase

>  <Form> (82)
free base

>  <CAS> (82)
4991-65-5

>  <URL> (82)
http://selleckchem.com/products/tioxolone.html

$$$$
Brinzolamide.cdx
csChFnd80/06272414342D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (83)
1035

>  <Formula> (83)
C12H21N3O5S3

>  <MolWeight> (83)
383.50724

>  <Cat> (83)
S3178

>  <Name> (83)
Brinzolamide

>  <Synonyms> (83)
AL-4862

>  <Target> (83)
Carbonic Anhydrase

>  <Form> (83)
free base

>  <CAS> (83)
138890-62-7

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

$$$$
Triflusal.cdx
csChFnd80/06272414342D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (84)
1045

>  <Formula> (84)
C10H7F3O4

>  <MolWeight> (84)
248.1553896

>  <Cat> (84)
S3200

>  <Name> (84)
Triflusal

>  <Synonyms> (84)
UR1501

>  <Target> (84)
COX

>  <Form> (84)
free base

>  <CAS> (84)
322-79-2

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

$$$$
carfilzomib(PR-171).cdx
csChFnd80/06272414342D

 52 55  0  0  0  0  0  0  0  0999 V2000
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    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3401    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024   10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6924    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971    3.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348    2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1247    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4770    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8494    4.2700    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
  3  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  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
 16 18  2  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
 20 22  2  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  2  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 23 29  1  1  0  0  0
 15 30  1  1  0  0  0
 25 31  1  0  0  0  0
 11 32  1  6  0  0  0
 19 33  1  6  0  0  0
 32 34  1  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 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (85)
1056

>  <Formula> (85)
C40H57N5O7

>  <MolWeight> (85)
719.90988

>  <Cat> (85)
S2853

>  <Name> (85)
Carfilzomib (PR-171)

>  <Synonyms> (85)
N/A

>  <Target> (85)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (85)
free base

>  <CAS> (85)
868540-17-4

>  <URL> (85)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Gambogic acid.cdx
csChFnd80/06272414342D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    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  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  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
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (86)
1092

>  <Formula> (86)
C38H44O8

>  <MolWeight> (86)
628.75116

>  <Cat> (86)
S2448

>  <Name> (86)
Gambogic Acid

>  <Synonyms> (86)
Guttatic Acid, Guttic Acid, Beta-Guttiferrin

>  <Target> (86)
Bcl-2,Caspase

>  <Form> (86)
free base

>  <CAS> (86)
2752-65-0

>  <URL> (86)
http://selleckchem.com/products/gambogic-acid.html

$$$$
U-104.cdx
csChFnd80/06272414342D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    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
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 S   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
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  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
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 11  5  1  0  0  0  0
  3 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  3  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (87)
1095

>  <Formula> (87)
C13H12FN3O3S

>  <MolWeight> (87)
309.3160832

>  <Cat> (87)
S2866

>  <Name> (87)
U-104

>  <Synonyms> (87)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (87)
Carbonic Anhydrase

>  <Form> (87)
free base

>  <CAS> (87)
178606-66-1

>  <URL> (87)
http://selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/06272414342D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  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
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 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
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 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 28  1  0  0  0  0
 26 29  1  0  0  0  0
 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> (88)
1097

>  <Formula> (88)
C21H26N4O8S

>  <MolWeight> (88)
494.51814

>  <Cat> (88)
S2874

>  <Name> (88)
Camostat Mesilate

>  <Synonyms> (88)
FOY-305, FOY-S980

>  <Target> (88)
COVID-19,Sodium Channel

>  <Form> (88)
Mesilate

>  <CAS> (88)
59721-29-8

>  <URL> (88)
http://selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
GW 441756.cdx
csChFnd80/06272414342D

 21 24  0  0  0  0  0  0  0  0999 V2000
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    8.3430    6.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736    7.6994    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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M  END
>  <Mol_ID> (89)
1112

>  <Formula> (89)
C17H13N3O

>  <MolWeight> (89)
275.30462

>  <Cat> (89)
S2891

>  <Name> (89)
GW441756

>  <Synonyms> (89)
N/A

>  <Target> (89)
Apoptosis related,Caspase,Trk receptor

>  <Form> (89)
free base

>  <CAS> (89)
504433-23-2

>  <URL> (89)
http://selleckchem.com/products/gw-441756.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/06272414342D

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    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
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 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> (90)
1177

>  <Formula> (90)
C14H21Br2ClN2

>  <MolWeight> (90)
412.59094

>  <Cat> (90)
S2060

>  <Name> (90)
Bromhexine HCl

>  <Synonyms> (90)
N/A

>  <Target> (90)
Others

>  <Form> (90)
HCl

>  <CAS> (90)
611-75-6

>  <URL> (90)
http://selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
Argatroban.cdx
csChFnd80/06272414342D

 36 38  0  0  0  0  0  0  0  0999 V2000
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   13.3031    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (91)
1183

>  <Formula> (91)
C23H36N6O5S

>  <MolWeight> (91)
508.63414

>  <Cat> (91)
S2069

>  <Name> (91)
Argatroban (MCI-9038)

>  <Synonyms> (91)
MCI-9038

>  <Target> (91)
Thrombin

>  <Form> (91)
free base

>  <CAS> (91)
74863-84-6

>  <URL> (91)
http://selleckchem.com/products/argatroban.html

$$$$
Mecarbinate.cdx
csChFnd80/06272414342D

 17 18  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (92)
1184

>  <Formula> (92)
C13H15NO3

>  <MolWeight> (92)
233.2631

>  <Cat> (92)
S2074

>  <Name> (92)
Mecarbinate

>  <Synonyms> (92)
Dimecarbin

>  <Target> (92)
HCV Protease

>  <Form> (92)
free base

>  <CAS> (92)
15574-49-9

>  <URL> (92)
http://selleckchem.com/products/mecarbinate.html

$$$$
Gabexate mesylate.cdx
csChFnd80/06272414342D

 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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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (93)
1196

>  <Formula> (93)
C17H27N3O7S

>  <MolWeight> (93)
417.47718

>  <Cat> (93)
S2101

>  <Name> (93)
Gabexate Mesylate

>  <Synonyms> (93)
FOY

>  <Target> (93)
Serine Protease

>  <Form> (93)
Mesylate

>  <CAS> (93)
56974-61-9

>  <URL> (93)
http://selleckchem.com/products/gabexate-mesylate.html

$$$$
Pazopanib.cdx
csChFnd80/06272414342D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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M  END
>  <Mol_ID> (94)
1216

>  <Formula> (94)
C21H23N7O2S

>  <MolWeight> (94)
437.51802

>  <Cat> (94)
S3012

>  <Name> (94)
Pazopanib

>  <Synonyms> (94)
GW786034

>  <Target> (94)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (94)
Free Base

>  <CAS> (94)
444731-52-6

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

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/06272414342D

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    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 35 31  1  0  0  0  0
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M  END
>  <Mol_ID> (95)
1220

>  <Formula> (95)
C25H35N3O6S

>  <MolWeight> (95)
505.6269

>  <Cat> (95)
S1639

>  <Name> (95)
Amprenavir (VX-478)

>  <Synonyms> (95)
141W94, VX-478, KVX-478

>  <Target> (95)
HIV Protease

>  <Form> (95)
free base

>  <CAS> (95)
161814-49-9

>  <URL> (95)
http://selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/06272414342D

 46 48  0  0  0  0  0  0  0  0999 V2000
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    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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M  END
>  <Mol_ID> (96)
1221

>  <Formula> (96)
C29H43N3O8S

>  <MolWeight> (96)
593.73202

>  <Cat> (96)
S1620

>  <Name> (96)
Darunavir Ethanolate

>  <Synonyms> (96)
TMC-114, UIC 94017

>  <Target> (96)
COVID-19,HIV Protease

>  <Form> (96)
Ethanolate

>  <CAS> (96)
635728-49-3

>  <URL> (96)
http://selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Apoptosis Activator II.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (97)
1226

>  <Formula> (97)
C15H9Cl2NO2

>  <MolWeight> (97)
306.14346

>  <Cat> (97)
S2927

>  <Name> (97)
Apoptosis Activator 2

>  <Synonyms> (97)
N/A

>  <Target> (97)
Caspase

>  <Form> (97)
free base

>  <CAS> (97)
79183-19-0

>  <URL> (97)
http://selleckchem.com/products/apoptosis-activator-2.html

$$$$
PF-04171426.cdx
csChFnd80/06272414342D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0  0  0  0
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M  END
>  <Mol_ID> (98)
1244

>  <Formula> (98)
C15H24N4O4

>  <MolWeight> (98)
324.37546

>  <Cat> (98)
S2224

>  <Name> (98)
UK 383367

>  <Synonyms> (98)
N/A

>  <Target> (98)
Procollagen C Proteinase

>  <Form> (98)
free base

>  <CAS> (98)
348622-88-8

>  <URL> (98)
http://selleckchem.com/products/UK-383367.html

$$$$
methazolamide.cdx
csChFnd80/06272414342D

 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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    6.2764    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    1.3272    1.3272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (99)
1262

>  <Formula> (99)
C5H8N4O3S2

>  <MolWeight> (99)
236.27202

>  <Cat> (99)
S4039

>  <Name> (99)
Methazolamide

>  <Synonyms> (99)
CL 8490

>  <Target> (99)
Carbonic Anhydrase

>  <Form> (99)
free base

>  <CAS> (99)
554-57-4

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

$$$$
JZL184.cdx
csChFnd80/06272414342D

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    6.0656    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    7.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8490    1.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 20  2  0  0  0  0
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 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 36  1  0  0  0  0
  9 30  1  0  0  0  0
M  END
>  <Mol_ID> (100)
1266

>  <Formula> (100)
C27H24N2O9

>  <MolWeight> (100)
520.48746

>  <Cat> (100)
S4904

>  <Name> (100)
JZL184

>  <Synonyms> (100)
N/A

>  <Target> (100)
Lipase

>  <Form> (100)
free base

>  <CAS> (100)
1101854-58-3

>  <URL> (100)
http://selleckchem.com/products/jzl184.html

$$$$
Deoxyarbutin.cdx
csChFnd80/06272414342D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (101)
1308

>  <Formula> (101)
C11H14O3

>  <MolWeight> (101)
194.22706

>  <Cat> (101)
S4132

>  <Name> (101)
Deoxyarbutin

>  <Synonyms> (101)
D-arbutin,D-Arb

>  <Target> (101)
Tyrosinase

>  <Form> (101)
free base

>  <CAS> (101)
53936-56-4

>  <URL> (101)
http://selleckchem.com/products/deoxyarbutin.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/06272414342D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
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  6 11  2  0  0  0  0
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  1 12  1  0  0  0  0
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M  END
>  <Mol_ID> (102)
1312

>  <Formula> (102)
C10H11NaO2

>  <MolWeight> (102)
186.18291

>  <Cat> (102)
S4125

>  <Name> (102)
Sodium Phenylbutyrate

>  <Synonyms> (102)
4-PBA, 4-Phenylbutyric acid, NaPB

>  <Target> (102)
HDAC

>  <Form> (102)
Sodium Salt

>  <CAS> (102)
1716-12-7

>  <URL> (102)
http://selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Cyclandelate.cdx
csChFnd80/06272414342D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (103)
1339

>  <Formula> (103)
C17H24O3

>  <MolWeight> (103)
276.37066

>  <Cat> (103)
S4189

>  <Name> (103)
Cyclandelate

>  <Synonyms> (103)
BS 572,3,5,5-Trimethylcyclohexyl mandelate

>  <Target> (103)
Acyltransferase,Transferase

>  <Form> (103)
free base

>  <CAS> (103)
456-59-7

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

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (104)
1358

>  <Formula> (104)
C16H19N3O4S

>  <MolWeight> (104)
349.40476

>  <Cat> (104)
S2693

>  <Name> (104)
Resminostat

>  <Synonyms> (104)
RAS2410

>  <Target> (104)
HDAC

>  <Form> (104)
free base

>  <CAS> (104)
864814-88-0

>  <URL> (104)
http://selleckchem.com/products/resminostat-ras2410.html

$$$$
b-AP15.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (105)
1378

>  <Formula> (105)
C22H17N3O6

>  <MolWeight> (105)
419.38688

>  <Cat> (105)
S4920

>  <Name> (105)
b-AP15

>  <Synonyms> (105)
NSC687852

>  <Target> (105)
DUB

>  <Form> (105)
free base

>  <CAS> (105)
1009817-63-3

>  <URL> (105)
http://selleckchem.com/products/b-ap15.html

$$$$
MDBN.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (106)
1393

>  <Formula> (106)
C9H7NO4

>  <MolWeight> (106)
193.15618

>  <Cat> (106)
S4921

>  <Name> (106)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (106)
MDBN

>  <Target> (106)
p97,Src,Syk,Tyrosinase

>  <Form> (106)
free base

>  <CAS> (106)
1485-00-3

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

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/06272414342D

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>  <Mol_ID> (107)
1463

>  <Formula> (107)
C22H29FN3O9P

>  <MolWeight> (107)
529.4525242

>  <Cat> (107)
S2794

>  <Name> (107)
Sofosbuvir (GS-7977)

>  <Synonyms> (107)
PSI-7977

>  <Target> (107)
DNA/RNA Synthesis,HCV Protease

>  <Form> (107)
free base

>  <CAS> (107)
1190307-88-0

>  <URL> (107)
http://selleckchem.com/products/psi-7977-gs-7977.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (108)
1471

>  <Formula> (108)
C36H53N7O6

>  <MolWeight> (108)
679.84932

>  <Cat> (108)
S1538

>  <Name> (108)
Telaprevir (VX-950)

>  <Synonyms> (108)
LY-570310, MP-424,VX-950

>  <Target> (108)
COVID-19,HCV Protease

>  <Form> (108)
free base

>  <CAS> (108)
402957-28-2

>  <URL> (108)
http://selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (109)
1473

>  <Formula> (109)
C46H58Cl2N4O18

>  <MolWeight> (109)
1025.87472

>  <Cat> (109)
S4163

>  <Name> (109)
Doxycycline Hyclate (WC2031)

>  <Synonyms> (109)
Doxycycline hydrochloride hemiethanolate hemihydrate

>  <Target> (109)
Antineoplastic and Immunosuppressive Antibiotics,MMP

>  <Form> (109)
hyclate

>  <CAS> (109)
24390-14-5

>  <URL> (109)
http://selleckchem.com/products/doxycycline-hyclate.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (110)
1484

>  <Formula> (110)
C33H49N3O7S2

>  <MolWeight> (110)
663.88806

>  <Cat> (110)
S4282

>  <Name> (110)
Nelfinavir (AG 1343) Mesylate

>  <Synonyms> (110)
Viracept, AG1343

>  <Target> (110)
COVID-19,HIV Protease

>  <Form> (110)
Mesylate

>  <CAS> (110)
159989-65-8

>  <URL> (110)
http://selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (111)
1524

>  <Formula> (111)
C29H36N6O6

>  <MolWeight> (111)
564.63274

>  <Cat> (111)
S2229

>  <Name> (111)
Eltrombopag (SB497115) Olamine

>  <Synonyms> (111)
SB-497115-GR, Revolade, Promacta,Promacta Olamine

>  <Target> (111)
TpoR

>  <Form> (111)
diolamine

>  <CAS> (111)
496775-62-3

>  <URL> (111)
http://selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (112)
1525

>  <Formula> (112)
C25H22N4O4

>  <MolWeight> (112)
442.46658

>  <Cat> (112)
S4502

>  <Name> (112)
Eltrombopag

>  <Synonyms> (112)
SB-497115

>  <Target> (112)
TpoR

>  <Form> (112)
Free Base

>  <CAS> (112)
496775-61-2

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

$$$$
S4002.cdx
csChFnd80/06272414342D

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 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (113)
1526

>  <Formula> (113)
C16H20F6N5O6P

>  <MolWeight> (113)
523.3240802

>  <Cat> (113)
S4002

>  <Name> (113)
Sitagliptin phosphate monohydrate

>  <Synonyms> (113)
MK-0431

>  <Target> (113)
DPP

>  <Form> (113)
phosphate &monohydrate

>  <CAS> (113)
654671-77-9

>  <URL> (113)
https://www.selleckchem.com/products/sitagliptin-phosphate-monohydrate.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/06272414342D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1752    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6416    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8541    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7038    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.4830    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  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (114)
1532

>  <Formula> (114)
C21H28Cl2N6O2

>  <MolWeight> (114)
467.39202

>  <Cat> (114)
S1096

>  <Name> (114)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (114)
N/A

>  <Target> (114)
HDAC

>  <Form> (114)
Dihydrochloride

>  <CAS> (114)
875320-31-3

>  <URL> (114)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
Acetazolamide.cdx
csChFnd80/06272414342D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (115)
1539

>  <Formula> (115)
C4H6N4O3S2

>  <MolWeight> (115)
222.24544

>  <Cat> (115)
S4506

>  <Name> (115)
Acetazolamide

>  <Synonyms> (115)
Diamox

>  <Target> (115)
Carbonic Anhydrase

>  <Form> (115)
free base

>  <CAS> (115)
59-66-5

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

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/06272414342D

 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> (116)
1575

>  <Formula> (116)
C12H18O2

>  <MolWeight> (116)
194.27012

>  <Cat> (116)
S4571

>  <Name> (116)
Hexylresorcinol

>  <Synonyms> (116)
4-Hexylresorcinol

>  <Target> (116)
Tyrosinase

>  <Form> (116)
free base

>  <CAS> (116)
136-77-6

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

$$$$
S4591 Nitroxoline.cdx
csChFnd80/06272414342D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (117)
1592

>  <Formula> (117)
C9H6N2O3

>  <MolWeight> (117)
190.15554

>  <Cat> (117)
S4591

>  <Name> (117)
Nitroxoline

>  <Synonyms> (117)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol, 5-Nitro-8-hydroxyquinoline

>  <Target> (117)
Cathepsin B,Cysteine Protease

>  <Form> (117)
free base

>  <CAS> (117)
4008-48-4

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

$$$$

csChFnd80/06272414342D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (118)
1637

>  <Formula> (118)
C20H29N2NaO11S

>  <MolWeight> (118)
528.50583

>  <Cat> (118)
S4666

>  <Name> (118)
Sivelestat sodium tetrahydrate

>  <Synonyms> (118)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (118)
Serine Protease

>  <Form> (118)
sodium salt

>  <CAS> (118)
201677-61-4

>  <URL> (118)
http://selleckchem.com/products/sivelestat-sodium.html

$$$$
Atazanavir.cdx
csChFnd80/06272414342D

 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> (119)
1660

>  <Formula> (119)
C38H52N6O7

>  <MolWeight> (119)
704.85548

>  <Cat> (119)
S4662

>  <Name> (119)
Atazanavir

>  <Synonyms> (119)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (119)
HIV Protease,P450 (e.g. CYP17),P-gp

>  <Form> (119)
free base

>  <CAS> (119)
198904-31-3

>  <URL> (119)
http://selleckchem.com/products/atazanavir-reyataz.html

$$$$
S4715 Benzamide.cdx
csChFnd80/06272414342D

  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> (120)
1672

>  <Formula> (120)
C7H7NO

>  <MolWeight> (120)
121.13658

>  <Cat> (120)
S4715

>  <Name> (120)
Benzamide

>  <Target> (120)
PARP

>  <Form> (120)
free base

>  <CAS> (120)
55-21-0

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

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/06272414342D

 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> (121)
1678

>  <Formula> (121)
C6H7NO2S

>  <MolWeight> (121)
157.19028

>  <Cat> (121)
S4725

>  <Name> (121)
Benzenesulfonamide

>  <Synonyms> (121)
Benzenesulphonamide, Benzosulfonamide, Phenyl sulfonamide, Benzene sulfonamide

>  <Target> (121)
Carbonic Anhydrase

>  <Form> (121)
free base

>  <CAS> (121)
98-10-2

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

$$$$
S4710 Picolinamide.cdx
csChFnd80/06272414342D

  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> (122)
1681

>  <Formula> (122)
C6H6N2O

>  <MolWeight> (122)
122.12464

>  <Cat> (122)
S4710

>  <Name> (122)
Picolinamide

>  <Synonyms> (122)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (122)
PARP

>  <Form> (122)
free base

>  <CAS> (122)
1452-77-3

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

$$$$
MK4827.cdx
csChFnd80/06272414342D

 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> (123)
1686

>  <Formula> (123)
C19H20N4O

>  <MolWeight> (123)
320.3883

>  <Cat> (123)
S2741

>  <Name> (123)
Niraparib (MK-4827)

>  <Target> (123)
Apoptosis related,PARP

>  <Form> (123)
Free Base

>  <CAS> (123)
1038915-60-4

>  <URL> (123)
http://selleckchem.com/products/mk-4827.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/06272414342D

 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> (124)
1694

>  <Formula> (124)
C14H12O4

>  <MolWeight> (124)
244.24268

>  <Cat> (124)
S4739

>  <Name> (124)
Oxyresveratrol

>  <Synonyms> (124)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (124)
Tyrosinase

>  <Form> (124)
free base

>  <CAS> (124)
29700-22-9

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

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/06272414342D

 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> (125)
1717

>  <Formula> (125)
C7H5ClO3

>  <MolWeight> (125)
172.5658

>  <Cat> (125)
S3691

>  <Name> (125)
4-Chlorosalicylic acid

>  <Synonyms> (125)
4-Chloro-2-hydroxybenzoic acid, 4-chloro salicylic acid

>  <Target> (125)
Tyrosinase

>  <Form> (125)
free base

>  <CAS> (125)
5106-98-9

>  <URL> (125)
http://selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/06272414342D

  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
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  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> (126)
1718

>  <Formula> (126)
C6H7NO2

>  <MolWeight> (126)
125.12528

>  <Cat> (126)
S3692

>  <Name> (126)
N-Ethylmaleimide (NEM)

>  <Synonyms> (126)
N/A

>  <Target> (126)
Cysteine Protease,DUB

>  <Form> (126)
free base

>  <CAS> (126)
128-53-0

>  <URL> (126)
http://selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/06272414342D

 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> (127)
1720

>  <Formula> (127)
C7H11ClN2O2S

>  <MolWeight> (127)
222.69244

>  <Cat> (127)
S3697

>  <Name> (127)
Mafenide hydrochloride

>  <Synonyms> (127)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (127)
Carbonic Anhydrase

>  <Form> (127)
hydrochloride

>  <CAS> (127)
138-37-4

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

$$$$
S3610 Cordycepin.cdx
csChFnd80/06272414342D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  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  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (128)
1736

>  <Formula> (128)
C10H13N5O3

>  <MolWeight> (128)
251.24192

>  <Cat> (128)
S3610

>  <Name> (128)
Cordycepin

>  <Synonyms> (128)
3'-Deoxyadenosine

>  <Target> (128)
MMP

>  <Form> (128)
free base

>  <CAS> (128)
73-03-0

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

$$$$
S3728 Grazoprevir.cdx
csChFnd80/06272414342D

 54 60  0  0  0  0  0  0  0  0999 V2000
    7.4375    4.8927    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4375    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    5.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1375    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    7.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3049    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0211    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0211    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4072    5.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4614    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9031    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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 36 11  1  6  0  0  0
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 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (129)
1765

>  <Formula> (129)
C38H50N6O9S

>  <MolWeight> (129)
766.9034

>  <Cat> (129)
S3728

>  <Name> (129)
Grazoprevir

>  <Synonyms> (129)
MK5172

>  <Target> (129)
HCV Protease

>  <Form> (129)
free base

>  <CAS> (129)
1350514-68-9

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

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/06272414342D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.8448    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (130)
1775

>  <Formula> (130)
C9H14N2O4S

>  <MolWeight> (130)
246.28346

>  <Cat> (130)
S3647

>  <Name> (130)
Mafenide Acetate

>  <Synonyms> (130)
N/A

>  <Target> (130)
Carbonic Anhydrase

>  <Form> (130)
acetate

>  <CAS> (130)
13009-99-9

>  <URL> (130)
http://selleckchem.com/products/mafenide-acetate.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/06272414342D

 65 73  0  0  0  0  0  0  0  0999 V2000
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   21.1523    5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (131)
1797

>  <Formula> (131)
C49H54N8O8

>  <MolWeight> (131)
883.00186

>  <Cat> (131)
S3724

>  <Name> (131)
Velpatasvir

>  <Synonyms> (131)
GS-5816,VEL

>  <Target> (131)
COVID-19,HCV Protease

>  <Form> (131)
free base

>  <CAS> (131)
1377049-84-7

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

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (132)
1811

>  <Formula> (132)
C27H45N5O5

>  <MolWeight> (132)
519.6767

>  <Cat> (132)
S3733

>  <Name> (132)
Boceprevir

>  <Synonyms> (132)
EBP 520, SCH 503034

>  <Target> (132)
COVID-19,HCV Protease

>  <Form> (132)
free base

>  <CAS> (132)
394730-60-0

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

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/06272414342D

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    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
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    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (133)
1838

>  <Formula> (133)
C11H12O5

>  <MolWeight> (133)
224.20998

>  <Cat> (133)
S3981

>  <Name> (133)
Sinapinic Acid

>  <Synonyms> (133)
Sinapic acid

>  <Target> (133)
ACE,HDAC

>  <Form> (133)
free base

>  <CAS> (133)
530-59-6

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

$$$$
S3835 Loganin.cdx
csChFnd80/06272414342D

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    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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  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
  5 10  2  0  0  0  0
  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
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M  END
>  <Mol_ID> (134)
1860

>  <Formula> (134)
C17H26O10

>  <MolWeight> (134)
390.38234

>  <Cat> (134)
S3835

>  <Name> (134)
Loganin

>  <Synonyms> (134)
Loganoside

>  <Target> (134)
AChR,BACE,BChE

>  <Form> (134)
free base

>  <CAS> (134)
18524-94-2

>  <URL> (134)
http://selleckchem.com/products/loganin.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/06272414342D

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 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
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 39 46  1  6  0  0  0
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 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
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 51 53  1  0  0  0  0
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M  END
>  <Mol_ID> (135)
1882

>  <Formula> (135)
C35H46O20

>  <MolWeight> (135)
786.72774

>  <Cat> (135)
S3783

>  <Name> (135)
Echinacoside

>  <Synonyms> (135)
N/A

>  <Target> (135)
Tyrosinase

>  <Form> (135)
free base

>  <CAS> (135)
82854-37-3

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

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/06272414342D

 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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    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (136)
1922

>  <Formula> (136)
C16H18ClNO4

>  <MolWeight> (136)
323.77142

>  <Cat> (136)
S3800

>  <Name> (136)
Lycorine hydrochloride

>  <Synonyms> (136)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochloride

>  <Target> (136)
ADC Cytotoxin,HCV Protease

>  <Form> (136)
hydrochloride

>  <CAS> (136)
2188-68-3

>  <URL> (136)
http://selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (137)
1933

>  <Formula> (137)
C41H68O14

>  <MolWeight> (137)
784.97022

>  <Cat> (137)
S3901

>  <Name> (137)
Astragaloside IV

>  <Synonyms> (137)
AST-IV, AS-IV

>  <Target> (137)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (137)
free base

>  <CAS> (137)
84687-43-4

>  <URL> (137)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (138)
1935

>  <Formula> (138)
C20H24O11

>  <MolWeight> (138)
440.39796

>  <Cat> (138)
S3781

>  <Name> (138)
Ginkgolide C

>  <Synonyms> (138)
BN-52022

>  <Target> (138)
MMP

>  <Form> (138)
free base

>  <CAS> (138)
15291-76-6

>  <URL> (138)
http://selleckchem.com/products/ginkgolide-c.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (139)
1957

>  <Formula> (139)
C28H62Cl8N8

>  <MolWeight> (139)
794.46948

>  <Cat> (139)
S3013

>  <Name> (139)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (139)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (139)
CXCR,HIV

>  <Form> (139)
Octahydrochloride

>  <CAS> (139)
155148-31-5

>  <URL> (139)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (140)
1971

>  <Formula> (140)
C18H18N2O4

>  <MolWeight> (140)
326.34652

>  <Cat> (140)
S8043

>  <Name> (140)
Scriptaid

>  <Synonyms> (140)
GCK 1026

>  <Target> (140)
HDAC

>  <Form> (140)
free base

>  <CAS> (140)
287383-59-9

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

$$$$
Batimastat (BB-94).cdx
csChFnd80/06272414342D

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    7.2746    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9161    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  1  1  0  0  0
  7 24  2  0  0  0  0
 10 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
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (141)
1977

>  <Formula> (141)
C23H31N3O4S2

>  <MolWeight> (141)
477.63994

>  <Cat> (141)
S7155

>  <Name> (141)
Batimastat (BB-94)

>  <Synonyms> (141)
N/A

>  <Target> (141)
MMP

>  <Form> (141)
free base

>  <CAS> (141)
130370-60-4

>  <URL> (141)
http://selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/06272414342D

 28 29  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
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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  2  0  0  0  0
  9  5  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  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (142)
1978

>  <Formula> (142)
C20H28N4O4

>  <MolWeight> (142)
388.46072

>  <Cat> (142)
S7157

>  <Name> (142)
Ilomastat

>  <Synonyms> (142)
GM6001, Galardin

>  <Target> (142)
MMP

>  <Form> (142)
free base

>  <CAS> (142)
142880-36-2

>  <URL> (142)
http://selleckchem.com/products/gm6001.html

$$$$
TCID.cdx
csChFnd80/06272414342D

 15 16  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
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    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  6 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (143)
1988

>  <Formula> (143)
C9H2Cl4O2

>  <MolWeight> (143)
283.92298

>  <Cat> (143)
S7140

>  <Name> (143)
TCID

>  <Synonyms> (143)
N/A

>  <Target> (143)
DUB

>  <Form> (143)
free base

>  <CAS> (143)
30675-13-9

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

$$$$
IU1.cdx
csChFnd80/06272414342D

 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
    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
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7215    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5889    5.1460    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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
 12 13  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> (144)
1990

>  <Formula> (144)
C18H21FN2O

>  <MolWeight> (144)
300.3705432

>  <Cat> (144)
S7134

>  <Name> (144)
IU1

>  <Synonyms> (144)
N/A

>  <Target> (144)
Autophagy,DUB

>  <Form> (144)
free base

>  <CAS> (144)
314245-33-5

>  <URL> (144)
http://selleckchem.com/products/iu1.html

$$$$
LDN-57444.cdx
csChFnd80/06272414342D

 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
    1.2082    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2657    0.0000 Cl  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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  1 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (145)
2000

>  <Formula> (145)
C17H11Cl3N2O3

>  <MolWeight> (145)
397.63984

>  <Cat> (145)
S7135

>  <Name> (145)
LDN-57444

>  <Synonyms> (145)
N/A

>  <Target> (145)
DUB

>  <Form> (145)
free base

>  <CAS> (145)
668467-91-2

>  <URL> (145)
http://selleckchem.com/products/ldn-57444.html

$$$$
P005091(P5091) .cdx
csChFnd80/06272414342D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    6.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5352    6.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    7.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9527    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    1.2124    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (146)
2004

>  <Formula> (146)
C12H7Cl2NO3S2

>  <MolWeight> (146)
348.22488

>  <Cat> (146)
S7132

>  <Name> (146)
P5091 (P005091)

>  <Synonyms> (146)
N/A

>  <Target> (146)
DUB

>  <Form> (146)
free base

>  <CAS> (146)
882257-11-6

>  <URL> (146)
http://selleckchem.com/products/p5091-p005091.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/06272414342D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.0113    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0113    4.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4707    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2358    5.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7919    5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
    7.0096    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (147)
2020

>  <Formula> (147)
C26H45NO6S

>  <MolWeight> (147)
499.7036

>  <Cat> (147)
S3865

>  <Name> (147)
Taurochenodeoxycholic acid

>  <Synonyms> (147)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (147)
Caspase,TNF-alpha

>  <Form> (147)
free base

>  <CAS> (147)
516-35-8

>  <URL> (147)
http://selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/06272414342D

 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> (148)
2042

>  <Formula> (148)
C16H17NO4

>  <MolWeight> (148)
287.31048

>  <Cat> (148)
S3903

>  <Name> (148)
Lycorine

>  <Synonyms> (148)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (148)
AChR

>  <Form> (148)
free base

>  <CAS> (148)
476-28-8

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

$$$$
S4935 Asunaprevir.cdx
csChFnd80/06272414342D

 51 55  0  0  0  0  0  0  0  0999 V2000
   11.6416    9.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2495    9.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    6.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2898    8.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3488    9.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    8.6239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2150    7.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    9.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    6.6404    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3357    8.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   11.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.4872   13.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1862   14.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9674   15.7082    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
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 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
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 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
 40  1  1  0  0  0  0
  1 41  1  6  0  0  0
 40 42  1  1  0  0  0
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 41 45  2  0  0  0  0
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 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 49  1  0  0  0  0
M  END
>  <Mol_ID> (149)
2113

>  <Formula> (149)
C35H46ClN5O9S

>  <MolWeight> (149)
748.28584

>  <Cat> (149)
S4935

>  <Name> (149)
Asunaprevir (BMS-650032)

>  <Synonyms> (149)
BMS-650032

>  <Target> (149)
HCV Protease

>  <Form> (149)
free base

>  <CAS> (149)
630420-16-5

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

$$$$
S5015 Simeprevir.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (150)
2115

>  <Formula> (150)
C38H47N5O7S2

>  <MolWeight> (150)
749.93908

>  <Cat> (150)
S5015

>  <Name> (150)
Simeprevir (TMC435)

>  <Synonyms> (150)
TMC-435350

>  <Target> (150)
HCV Protease

>  <Form> (150)
free base

>  <CAS> (150)
923604-59-5

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

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (151)
2176

>  <Formula> (151)
C10H13N5O

>  <MolWeight> (151)
219.24312

>  <Cat> (151)
S4884

>  <Name> (151)
Trans-Zeatin

>  <Synonyms> (151)
(E)-Zeatin

>  <Target> (151)
ERK,JNK,MMP,p38 MAPK

>  <CAS> (151)
1637-39-4

>  <URL> (151)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (152)
2193

>  <Formula> (152)
C12H22O12

>  <MolWeight> (152)
358.29588

>  <Cat> (152)
S4964

>  <Name> (152)
Lactobionic acid

>  <Synonyms> (152)
Galactosylgluconic acid

>  <Target> (152)
MMP

>  <CAS> (152)
96-82-2

>  <URL> (152)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (153)
2207

>  <Formula> (153)
C15H12O2

>  <MolWeight> (153)
224.25458

>  <Cat> (153)
S4937

>  <Name> (153)
4'-Hydroxychalcone

>  <Synonyms> (153)
P-Cinnamoylphenol

>  <Target> (153)
NF-¦ÊB

>  <Form> (153)
free base

>  <CAS> (153)
2657-25-2

>  <URL> (153)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
Sodium valproate.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (154)
2212

>  <Formula> (154)
C8H15NaO2

>  <MolWeight> (154)
166.19327

>  <Cat> (154)
S1168

>  <Name> (154)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (154)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (154)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (154)
Sodium salt

>  <CAS> (154)
1069-66-5

>  <URL> (154)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
ACY-1215.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (155)
2266

>  <Formula> (155)
C24H27N5O3

>  <MolWeight> (155)
433.50288

>  <Cat> (155)
S8001

>  <Name> (155)
Ricolinostat (ACY-1215)

>  <Synonyms> (155)
Rocilinostat

>  <Target> (155)
Apoptosis related,HDAC

>  <Form> (155)
free base

>  <CAS> (155)
1316214-52-4

>  <URL> (155)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
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csChFnd80/06272414342D

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>  <Mol_ID> (156)
2272

>  <Formula> (156)
C22H21NO3

>  <MolWeight> (156)
347.40704

>  <Cat> (156)
S8014

>  <Name> (156)
GW9508

>  <Synonyms> (156)
N/A

>  <Target> (156)
GPR

>  <Form> (156)
free base

>  <CAS> (156)
885101-89-3

>  <URL> (156)
http://selleckchem.com/products/gw9508.html

$$$$
UPF-1069.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (157)
2285

>  <Formula> (157)
C17H13NO3

>  <MolWeight> (157)
279.29002

>  <Cat> (157)
S8038

>  <Name> (157)
UPF 1069

>  <Synonyms> (157)
N/A

>  <Target> (157)
PARP

>  <Form> (157)
free base

>  <CAS> (157)
1048371-03-4

>  <URL> (157)
http://selleckchem.com/products/upf-1069.html

$$$$
Oprozomib (ONX 0912).cdx
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>  <Formula> (158)
C25H32N4O7S

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>  <Cat> (158)
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>  <Name> (158)
Oprozomib (ONX 0912)

>  <Synonyms> (158)
PR-047

>  <Target> (158)
Proteasome

>  <Form> (158)
free base

>  <CAS> (158)
935888-69-0

>  <URL> (158)
http://selleckchem.com/products/oprozomib-onx-0912.html

$$$$
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M  END
>  <Mol_ID> (159)
2314

>  <Formula> (159)
C22H22FN3O3

>  <MolWeight> (159)
395.4267832

>  <Cat> (159)
S7029

>  <Name> (159)
AZD2461

>  <Synonyms> (159)
N/A

>  <Target> (159)
PARP

>  <Form> (159)
free base

>  <CAS> (159)
1174043-16-3

>  <URL> (159)
http://selleckchem.com/products/azd2461.html

$$$$
SBC-115076.cdx
csChFnd80/06272414342D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (160)
2317

>  <Formula> (160)
C31H33N3O5

>  <MolWeight> (160)
527.61082

>  <Cat> (160)
S7976

>  <Name> (160)
SBC-115076

>  <Synonyms> (160)
N/A

>  <Target> (160)
PCSK9

>  <Form> (160)
free base

>  <CAS> (160)
489415-96-5

>  <URL> (160)
http://selleckchem.com/products/sbc-115076.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/06272414342D

 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
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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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    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
 10 11  1  0  0  0  0
 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
  3 19  2  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> (161)
2341

>  <Formula> (161)
C10H17ClN2O4S3

>  <MolWeight> (161)
360.90098

>  <Cat> (161)
S1375

>  <Name> (161)
Dorzolamide HCl

>  <Synonyms> (161)
MK-507 (L-671152) HCl

>  <Target> (161)
Carbonic Anhydrase

>  <Form> (161)
Hydrochloride

>  <CAS> (161)
130693-82-2

>  <URL> (161)
http://selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Sodium butyrate.cdx
csChFnd80/06272414342D

  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
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  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
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (162)
2367

>  <Formula> (162)
C4H7NaO2

>  <MolWeight> (162)
110.08695

>  <Cat> (162)
S1999

>  <Name> (162)
Sodium butyrate

>  <Synonyms> (162)
NaB, Butanoic acid sodium salt

>  <Target> (162)
Apoptosis related,Autophagy,HDAC

>  <Form> (162)
Sodium Salt

>  <CAS> (162)
156-54-7

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

$$$$
Tranexamic acid.cdx
csChFnd80/06272414342D

 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
    0.0000    2.7927    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> (163)
2406

>  <Formula> (163)
C8H15NO2

>  <MolWeight> (163)
157.2102

>  <Cat> (163)
S1875

>  <Name> (163)
Tranexamic Acid

>  <Synonyms> (163)
Transamin

>  <Target> (163)
Others

>  <Form> (163)
free base

>  <CAS> (163)
1197-18-8

>  <URL> (163)
http://selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
P22077.cdx
csChFnd80/06272414342D

 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
    3.3312    2.7027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    6.0338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    5.9024    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 12  1  0  0  0  0
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 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (164)
2415

>  <Formula> (164)
C12H7F2NO3S2

>  <MolWeight> (164)
315.3156864

>  <Cat> (164)
S7133

>  <Name> (164)
P22077

>  <Synonyms> (164)
N/A

>  <Target> (164)
DUB

>  <Form> (164)
free base

>  <CAS> (164)
1247819-59-5

>  <URL> (164)
http://selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (165)
2416

>  <Formula> (165)
C7H5N5S2

>  <MolWeight> (165)
223.2781

>  <Cat> (165)
S7130

>  <Name> (165)
PR-619

>  <Synonyms> (165)
N/A

>  <Target> (165)
Autophagy,DUB

>  <Form> (165)
free base

>  <CAS> (165)
2645-32-1

>  <URL> (165)
http://selleckchem.com/products/pr-619.html

$$$$
E-64.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (166)
2430

>  <Formula> (166)
C15H27N5O5

>  <MolWeight> (166)
357.40538

>  <Cat> (166)
S7379

>  <Name> (166)
E-64

>  <Synonyms> (166)
N/A

>  <Target> (166)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (166)
free base

>  <CAS> (166)
66701-25-5

>  <URL> (166)
http://selleckchem.com/products/e-64.html

$$$$
Xanthohumol.cdx
csChFnd80/06272414342D

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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (167)
2436

>  <Formula> (167)
C21H22O5

>  <MolWeight> (167)
354.39638

>  <Cat> (167)
S7889

>  <Name> (167)
Xanthohumol

>  <Synonyms> (167)
N/A

>  <Target> (167)
Acyltransferase,Apoptosis related,CMV,COX

>  <Form> (167)
free base

>  <CAS> (167)
6754-58-1

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

$$$$
AZD3839.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (168)
2437

>  <Formula> (168)
C24H16F3N5

>  <MolWeight> (168)
431.4125496

>  <Cat> (168)
S7731

>  <Name> (168)
AZD3839

>  <Synonyms> (168)
N/A

>  <Target> (168)
BACE

>  <Form> (168)
free base

>  <CAS> (168)
1227163-84-9

>  <URL> (168)
http://selleckchem.com/products/azd3839.html

$$$$
PF-03084014.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (169)
2476

>  <Formula> (169)
C27H41F2N5O

>  <MolWeight> (169)
489.6441464

>  <Cat> (169)
S8018

>  <Name> (169)
Nirogacestat (PF-03084014)

>  <Synonyms> (169)
PF-3084014

>  <Target> (169)
Apoptosis related,Secretase

>  <Form> (169)
free base

>  <CAS> (169)
1290543-63-3

>  <URL> (169)
http://selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
VR23.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (170)
2487

>  <Formula> (170)
C19H16ClN5O6S

>  <MolWeight> (170)
477.87824

>  <Cat> (170)
S7933

>  <Name> (170)
VR23

>  <Synonyms> (170)
N/A

>  <Target> (170)
Proteasome

>  <Form> (170)
free base

>  <CAS> (170)
1624602-30-7

>  <URL> (170)
http://selleckchem.com/products/vr23.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/06272414342D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (171)
2507

>  <Formula> (171)
C8H16O2

>  <MolWeight> (171)
144.21144

>  <Cat> (171)
S3944

>  <Name> (171)
Valproic acid (VPA)

>  <Synonyms> (171)
2-Propylvaleric Acid, Valproate

>  <Target> (171)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (171)
free base

>  <CAS> (171)
99-66-1

>  <URL> (171)
http://selleckchem.com/products/valproic-acid.html

$$$$
WT161.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (172)
2533

>  <Formula> (172)
C27H30N4O3

>  <MolWeight> (172)
458.5521

>  <Cat> (172)
S8495

>  <Name> (172)
WT161

>  <Synonyms> (172)
N/A

>  <Target> (172)
Apoptosis related,HDAC

>  <Form> (172)
free base

>  <CAS> (172)
1206731-57-8

>  <URL> (172)
http://selleckchem.com/products/wt161.html

$$$$
NSC 405020.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (173)
2542

>  <Formula> (173)
C12H15Cl2NO

>  <MolWeight> (173)
260.1596

>  <Cat> (173)
S8072

>  <Name> (173)
NSC 405020

>  <Synonyms> (173)
N/A

>  <Target> (173)
MMP

>  <Form> (173)
free base

>  <CAS> (173)
7497-07-6

>  <URL> (173)
http://selleckchem.com/products/nsc-405020.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/06272414342D

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>  <Mol_ID> (174)
2550

>  <Formula> (174)
C15H11ClN2OS

>  <MolWeight> (174)
302.77864

>  <Cat> (174)
S7176

>  <Name> (174)
SKI II

>  <Synonyms> (174)
SphK-I2

>  <Target> (174)
SPHK

>  <Form> (174)
free base

>  <CAS> (174)
312636-16-1

>  <URL> (174)
http://selleckchem.com/products/ski-ii.html

$$$$
RGFP966.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (175)
2565

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C21H19FN4O

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RGFP966

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N/A

>  <Target> (175)
HDAC

>  <Form> (175)
free base

>  <CAS> (175)
1396841-57-8

>  <URL> (175)
http://selleckchem.com/products/rgfp966.html

$$$$
bentiromide.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (176)
2595

>  <Formula> (176)
C23H20N2O5

>  <MolWeight> (176)
404.4153

>  <Cat> (176)
S4388

>  <Name> (176)
Bentiromide

>  <Synonyms> (176)
N/A

>  <Target> (176)
Others

>  <CAS> (176)
37106-97-1

>  <URL> (176)
http://selleckchem.com/products/bentiromide.html

$$$$
terfenadine.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (177)
2635

>  <Formula> (177)
C32H41NO2

>  <MolWeight> (177)
471.67344

>  <Cat> (177)
S4353

>  <Name> (177)
Terfenadine

>  <Synonyms> (177)
N/A

>  <Target> (177)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (177)
Free Base

>  <CAS> (177)
50679-08-8

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

$$$$
Tasisulam (LY573636).cdx
csChFnd80/06272414342D

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>  <Mol_ID> (178)
2649

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C11H6BrCl2NO3S2

>  <MolWeight> (178)
415.11024

>  <Cat> (178)
S7326

>  <Name> (178)
Tasisulam

>  <Synonyms> (178)
LY573636

>  <Target> (178)
Caspase

>  <Form> (178)
free base

>  <CAS> (178)
519055-62-0

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

$$$$
RG2833 (RGFP109).cdx
csChFnd80/06272414342D

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   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
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 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
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (179)
2662

>  <Formula> (179)
C20H25N3O2

>  <MolWeight> (179)
339.4314

>  <Cat> (179)
S7292

>  <Name> (179)
RG2833 (RGFP109)

>  <Synonyms> (179)
N/A

>  <Target> (179)
HDAC

>  <Form> (179)
free base

>  <CAS> (179)
1215493-56-3

>  <URL> (179)
http://selleckchem.com/products/rg2833-rgfp109.html

$$$$
FLI-06.cdx
csChFnd80/06272414342D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   11.3908    9.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  6 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 15 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 21  1  0  0  0  0
  4 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
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 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
 27 32  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (180)
2689

>  <Formula> (180)
C25H30N2O5

>  <MolWeight> (180)
438.5161

>  <Cat> (180)
S7399

>  <Name> (180)
FLI-06

>  <Synonyms> (180)
N/A

>  <Target> (180)
Notch

>  <Form> (180)
free base

>  <CAS> (180)
313967-18-9

>  <URL> (180)
http://selleckchem.com/products/fli-06.html

$$$$
Atglistatin.cdx
csChFnd80/06272414342D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (181)
2691

>  <Formula> (181)
C17H21N3O

>  <MolWeight> (181)
283.36814

>  <Cat> (181)
S7364

>  <Name> (181)
Atglistatin

>  <Synonyms> (181)
N/A

>  <Target> (181)
Lipase

>  <Form> (181)
free base

>  <CAS> (181)
1469924-27-3

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

$$$$
LM-3229 ME 0328.cdx
csChFnd80/06272414342D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (182)
2693

>  <Formula> (182)
C19H19N3O2

>  <MolWeight> (182)
321.37306

>  <Cat> (182)
S7438

>  <Name> (182)
ME0328

>  <Synonyms> (182)
N/A

>  <Target> (182)
PARP

>  <Form> (182)
free base

>  <CAS> (182)
1445251-22-8

>  <URL> (182)
http://selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/06272414342D

 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
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    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
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   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> (183)
2694

>  <Formula> (183)
C17H30N2O5

>  <MolWeight> (183)
342.4305

>  <Cat> (183)
S7393

>  <Name> (183)
Aloxistatin (E64d)

>  <Synonyms> (183)
E-64d

>  <Target> (183)
COVID-19,Cysteine Protease

>  <Form> (183)
free base

>  <CAS> (183)
88321-09-9

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

$$$$
LM-3267.cdx
csChFnd80/06272414342D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (184)
2714

>  <Formula> (184)
C19H23N3O3

>  <MolWeight> (184)
341.40422

>  <Cat> (184)
S7473

>  <Name> (184)
Nexturastat A

>  <Synonyms> (184)
N/A

>  <Target> (184)
HDAC

>  <Form> (184)
free base

>  <CAS> (184)
1403783-31-2

>  <URL> (184)
http://selleckchem.com/products/nexturastat-a.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/06272414342D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (185)
2726

>  <Formula> (185)
C15H26N2O5

>  <MolWeight> (185)
314.37734

>  <Cat> (185)
S7392

>  <Name> (185)
Loxistatin Acid (E-64C)

>  <Synonyms> (185)
NSC 694279, EP 475

>  <Target> (185)
COVID-19,Cysteine Protease

>  <Form> (185)
free base

>  <CAS> (185)
76684-89-4

>  <URL> (185)
http://selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Z-FA-FMK.cdx
csChFnd80/06272414342D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (186)
2743

>  <Formula> (186)
C21H23FN2O4

>  <MolWeight> (186)
386.4167232

>  <Cat> (186)
S7391

>  <Name> (186)
Z-FA-FMK

>  <Synonyms> (186)
(1S)-Z-FA-FMK

>  <Target> (186)
Cysteine Protease

>  <Form> (186)
free base

>  <CAS> (186)
197855-65-5

>  <URL> (186)
http://selleckchem.com/products/z-fa-fmk.html

$$$$
ML323.cdx
csChFnd80/06272414342D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (187)
2750

>  <Formula> (187)
C23H24N6

>  <MolWeight> (187)
384.47686

>  <Cat> (187)
S7529

>  <Name> (187)
ML323

>  <Synonyms> (187)
N/A

>  <Target> (187)
DUB

>  <Form> (187)
free base

>  <CAS> (187)
1572414-83-5

>  <URL> (187)
http://selleckchem.com/products/ml323.html

$$$$
AZD9668.cdx
csChFnd80/06272414342D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (188)
2754

>  <Formula> (188)
C24H20F3N5O4S

>  <MolWeight> (188)
531.5069096

>  <Cat> (188)
S7218

>  <Name> (188)
Alvelestat (AZD9668)

>  <Synonyms> (188)
Avelestat

>  <Target> (188)
Serine Protease

>  <Form> (188)
free base

>  <CAS> (188)
848141-11-7

>  <URL> (188)
http://selleckchem.com/products/avelestat-azd9668.html

$$$$
PF-04620110.cdx
csChFnd80/06272414342D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 11  5  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (189)
2767

>  <Formula> (189)
C21H24N4O4

>  <MolWeight> (189)
396.43966

>  <Cat> (189)
S7192

>  <Name> (189)
PF-04620110

>  <Synonyms> (189)
N/A

>  <Target> (189)
Acyltransferase,Transferase

>  <Form> (189)
free base

>  <CAS> (189)
1109276-89-2

>  <URL> (189)
http://selleckchem.com/products/pf-04620110.html

$$$$
PI-1840.cdx
csChFnd80/06272414342D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4831    4.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4220    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5608    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
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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
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M  END
>  <Mol_ID> (190)
2771

>  <Formula> (190)
C22H26N4O3

>  <MolWeight> (190)
394.46684

>  <Cat> (190)
S7462

>  <Name> (190)
PI-1840

>  <Synonyms> (190)
N/A

>  <Target> (190)
Proteasome

>  <Form> (190)
free base

>  <CAS> (190)
1401223-22-0

>  <URL> (190)
http://selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/06272414342D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (191)
2773

>  <Formula> (191)
C8H11ClFNO2S

>  <MolWeight> (191)
239.6948432

>  <Cat> (191)
S7378

>  <Name> (191)
AEBSF HCl

>  <Synonyms> (191)
N/A

>  <Target> (191)
Serine Protease

>  <Form> (191)
Hydrochloride

>  <CAS> (191)
30827-99-7

>  <URL> (191)
http://selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/06272414342D

 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
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 17  7  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (192)
2774

>  <Formula> (192)
C19H17Cl3N4O3

>  <MolWeight> (192)
455.72228

>  <Cat> (192)
S7429

>  <Name> (192)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (192)
N/A

>  <Target> (192)
MALT

>  <Form> (192)
free base

>  <CAS> (192)
1047953-91-2

>  <URL> (192)
http://selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/06272414342D

 36 37  0  0  0  0  0  0  0  0999 V2000
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   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> (193)
2775

>  <Formula> (193)
C26H37N5O5

>  <MolWeight> (193)
499.60248

>  <Cat> (193)
S7434

>  <Name> (193)
TAPI-1

>  <Synonyms> (193)
N/A

>  <Target> (193)
Immunology & Inflammation related,MMP

>  <Form> (193)
free base

>  <CAS> (193)
171235-71-5

>  <URL> (193)
http://selleckchem.com/products/tapi-1.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/06272414342D

 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> (194)
2779

>  <Formula> (194)
C20H38N6O4R

>  <MolWeight> (194)
426.55352

>  <Cat> (194)
S7380

>  <Name> (194)
Leupeptin Hemisulfate

>  <Synonyms> (194)
N/A

>  <Target> (194)
Cathepsin B,Cysteine Protease,Serine Protease

>  <Form> (194)
sulfate

>  <CAS> (194)
103476-89-7

>  <URL> (194)
http://selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
TMP269.cdx
csChFnd80/06272414342D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6277    4.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3625    4.3229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4104    6.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2333    7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638    9.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2715    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (195)
2781

>  <Formula> (195)
C25H21F3N4O3S

>  <MolWeight> (195)
514.5194496

>  <Cat> (195)
S7324

>  <Name> (195)
TMP269

>  <Synonyms> (195)
N/A

>  <Target> (195)
HDAC

>  <Form> (195)
free base

>  <CAS> (195)
1314890-29-3

>  <URL> (195)
http://selleckchem.com/products/tmp269.html

$$$$
Pepstatin A.cdx
csChFnd80/06272414342D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (196)
2789

>  <Formula> (196)
C34H63N5O9

>  <MolWeight> (196)
685.89212

>  <Cat> (196)
S7381

>  <Name> (196)
Pepstatin A

>  <Synonyms> (196)
Pepstatin

>  <Target> (196)
Autophagy,Cysteine Protease,HIV Protease

>  <Form> (196)
free base

>  <CAS> (196)
26305-03-3

>  <URL> (196)
http://selleckchem.com/products/pepstatin-a.html

$$$$
SB-3CT.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (197)
2793

>  <Formula> (197)
C15H14O3S2

>  <MolWeight> (197)
306.39986

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S7430

>  <Name> (197)
SB-3CT

>  <Synonyms> (197)
N/A

>  <Target> (197)
MMP

>  <Form> (197)
free base

>  <CAS> (197)
292605-14-2

>  <URL> (197)
http://selleckchem.com/products/sb-3ct.html

$$$$
PD 151746 .cdx
csChFnd80/06272414342D

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>  <Mol_ID> (198)
2798

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C11H8FNO2S

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S7424

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PD 151746

>  <Synonyms> (198)
N/A

>  <Target> (198)
Cysteine Protease

>  <Form> (198)
free base

>  <CAS> (198)
179461-52-0

>  <URL> (198)
http://selleckchem.com/products/pd-151746.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (199)
2802

>  <Formula> (199)
C23H34N3Na2O10P

>  <MolWeight> (199)
589.483461

>  <Cat> (199)
S7382

>  <Name> (199)
Phosphoramidon Disodium Salt

>  <Synonyms> (199)
N/A

>  <Target> (199)
RAAS

>  <Form> (199)
Disodium Salt

>  <CAS> (199)
164204-38-0

>  <URL> (199)
http://selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/06272414342D

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>  <Mol_ID> (200)
2813

>  <Formula> (200)
C15H22N2O3

>  <MolWeight> (200)
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>  <Cat> (200)
S7595

>  <Name> (200)
Santacruzamate A (CAY10683)

>  <Synonyms> (200)
N/A

>  <Target> (200)
HDAC

>  <Form> (200)
free base

>  <CAS> (200)
1477949-42-0

>  <URL> (200)
http://selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
Z-DEVD-FMK.cdx
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15  6  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  2  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 41  1  0  0  0  0
M  END
>  <Mol_ID> (201)
2823

>  <Formula> (201)
C31H42FN3O12

>  <MolWeight> (201)
667.6764832

>  <Cat> (201)
S7312

>  <Name> (201)
Z-DEVD-FMK

>  <Synonyms> (201)
Caspase-3 Inhibitor

>  <Target> (201)
Caspase

>  <Form> (201)
free base

>  <CAS> (201)
210344-95-9

>  <URL> (201)
http://selleckchem.com/products/z-devd-fmk.html

$$$$
Tasquinimod .cdx
csChFnd80/06272414342D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (202)
2829

>  <Formula> (202)
C20H17F3N2O4

>  <MolWeight> (202)
406.3551896

>  <Cat> (202)
S7617

>  <Name> (202)
Tasquinimod

>  <Synonyms> (202)
ABR-215050

>  <Target> (202)
HDAC

>  <Form> (202)
free base

>  <CAS> (202)
254964-60-8

>  <URL> (202)
http://selleckchem.com/products/tasquinimod.html

$$$$
Anacardic Acid.cdx
csChFnd80/06272414342D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (203)
2831

>  <Formula> (203)
C22H36O3

>  <MolWeight> (203)
348.51944

>  <Cat> (203)
S7582

>  <Name> (203)
Anacardic Acid

>  <Synonyms> (203)
6-pentadecylsalicylic Acid

>  <Target> (203)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (203)
free base

>  <CAS> (203)
16611-84-0

>  <URL> (203)
http://selleckchem.com/products/anacardic-acid.html

$$$$
MG 101.cdx
csChFnd80/06272414342D

 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
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 10 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (204)
2835

>  <Formula> (204)
C20H37N3O4

>  <MolWeight> (204)
383.52548

>  <Cat> (204)
S7386

>  <Name> (204)
MG-101 (ALLN)

>  <Synonyms> (204)
Calpain inhibitor-1, Ac-LLnL-CHO

>  <Target> (204)
Cysteine Protease

>  <Form> (204)
Oxalate

>  <CAS> (204)
110044-82-1

>  <URL> (204)
http://selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/06272414342D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (205)
2836

>  <Formula> (205)
C13H10O2

>  <MolWeight> (205)
198.2173

>  <Cat> (205)
S7593

>  <Name> (205)
Splitomicin

>  <Synonyms> (205)
N/A

>  <Target> (205)
HDAC

>  <Form> (205)
free base

>  <CAS> (205)
5690-03-9

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

$$$$
GSK650394.cdx
csChFnd80/06272414342D

 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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (206)
2844

>  <Formula> (206)
C25H22N2O2

>  <MolWeight> (206)
382.45438

>  <Cat> (206)
S7209

>  <Name> (206)
GSK650394

>  <Synonyms> (206)
N/A

>  <Target> (206)
SGK

>  <Form> (206)
free base

>  <CAS> (206)
890842-28-1

>  <URL> (206)
http://selleckchem.com/products/gsk650394.html

$$$$
Heparin sodium.cdx
csChFnd80/06272414342D

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (207)
2848

>  <Formula> (207)
C33H47N3O39R4S6-8

>  <MolWeight> (207)
1302.11298

>  <Cat> (207)
S1346

>  <Name> (207)
Heparin sodium

>  <Synonyms> (207)
N/A

>  <Target> (207)
Autophagy,Factor Xa,Thrombin

>  <Form> (207)
Sodium salt

>  <CAS> (207)
9041-08-1

>  <URL> (207)
http://selleckchem.com/products/Heparin-sodium.html

$$$$
PJ34.cdx
csChFnd80/06272414342D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (208)
2853

>  <Formula> (208)
C17H18ClN3O2

>  <MolWeight> (208)
331.79672

>  <Cat> (208)
S7300

>  <Name> (208)
PJ34 HCl

>  <Synonyms> (208)
N/A

>  <Target> (208)
PARP

>  <Form> (208)
Hydrochloride

>  <CAS> (208)
344458-15-7

>  <URL> (208)
http://selleckchem.com/products/pj34-hcl.html

$$$$
3469-LCZ696.cdx
csChFnd80/06272414342D

 66 65  0  0  0  0  0  0  0  0999 V2000
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    8.5039    3.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    3.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    8.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   10.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    8.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413    5.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   10.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   10.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3635   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3635    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3635    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1511    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8721   10.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9354    9.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6354    8.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0048    8.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0008    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2133    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0008    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4257    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0008    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3635    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2133    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0008    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6381    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8506    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   21.4976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.5037   21.4976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.3817   11.7415    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   26.4549    8.5707    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
  1  7  1  0  0  0  0
  4  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
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  1  0  0  0
  9 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 23 25  2  0  0  0  0
  7 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  7  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 33 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 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 43  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 54 61  1  0  0  0  0
 61 62  1  0  0  0  0
A   66
5/2H2O
M  END
>  <Mol_ID> (209)
2866

>  <Formula> (209)
C48H58N6Na3O8R+3

>  <MolWeight> (209)
915.97883

>  <Cat> (209)
S7678

>  <Name> (209)
Sacubitril/valsartan (LCZ696)

>  <Synonyms> (209)
Sacubitril, Valsartan

>  <Target> (209)
Angiotensin Receptor,Apoptosis related,Neprilysin

>  <Form> (209)
Sodium salt hydrate

>  <CAS> (209)
936623-90-4

>  <URL> (209)
http://selleckchem.com/products/lcz696.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/06272414342D

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    8.2197    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4234    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4234    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6326   12.4688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.2827   11.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 46  2  0  0  0  0
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 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 32 55  1  0  0  0  0
 55 56  2  0  0  0  0
 57 55  1  6  0  0  0
 57 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (210)
2869

>  <Formula> (210)
C49H54F2N8O6

>  <MolWeight> (210)
888.9998664

>  <Cat> (210)
S7579

>  <Name> (210)
Ledipasvir (GS5885)

>  <Synonyms> (210)
N/A

>  <Target> (210)
COVID-19,HCV Protease

>  <Form> (210)
free base

>  <CAS> (210)
1256388-51-8

>  <URL> (210)
http://selleckchem.com/products/ledipasvir-gs5885.html

$$$$
CAY10603.cdx
csChFnd80/06272414342D

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    6.2549    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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HDAC

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free base

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1045792-66-2

>  <URL> (211)
http://selleckchem.com/products/cay10603.html

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>  <Target> (212)
HDAC

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free base

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1418033-25-6

>  <URL> (212)
http://selleckchem.com/products/lmk-235.html

$$$$
HPOB.cdx
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C17H18N2O4

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HPOB

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N/A

>  <Target> (213)
HDAC

>  <Form> (213)
free base

>  <CAS> (213)
1429651-50-2

>  <URL> (213)
http://selleckchem.com/products/hpob.html

$$$$
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>  <Formula> (214)
C23H21N5O3S

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Domatinostat (4SC-202)

>  <Synonyms> (214)
N/A

>  <Target> (214)
HDAC

>  <Form> (214)
free base

>  <CAS> (214)
910462-43-0

>  <URL> (214)
http://selleckchem.com/products/4sc-202.html

$$$$
XEN445.cdx
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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (215)
2913

>  <Formula> (215)
C18H17F3N2O3R

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>  <Cat> (215)
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XEN445

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Lipase

>  <Form> (215)
free base

>  <CAS> (215)
1515856-92-4

>  <URL> (215)
http://selleckchem.com/products/xen445.html

$$$$
Calpeptin.cdx
csChFnd80/06272414342D

 27 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
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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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   12.1244    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 H   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
   11.0518    4.5377    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
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  8  9  1  0  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  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <Mol_ID> (216)
2922

>  <Formula> (216)
C20H30N2O4

>  <MolWeight> (216)
362.4632

>  <Cat> (216)
S7396

>  <Name> (216)
Calpeptin

>  <Synonyms> (216)
N/A

>  <Target> (216)
Apoptosis related,Cysteine Protease

>  <Form> (216)
free base

>  <CAS> (216)
117591-20-5

>  <URL> (216)
http://selleckchem.com/products/calpeptin.html

$$$$
BRD73954.cdx
csChFnd80/06272414342D

 21 22  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
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 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
M  END
>  <Mol_ID> (217)
2951

>  <Formula> (217)
C16H16N2O3

>  <MolWeight> (217)
284.30984

>  <Cat> (217)
S7726

>  <Name> (217)
BRD73954

>  <Synonyms> (217)
N/A

>  <Target> (217)
HDAC

>  <Form> (217)
free base

>  <CAS> (217)
1440209-96-0

>  <URL> (217)
http://selleckchem.com/products/brd73954.html

$$$$
CB-839.cdx
csChFnd80/06272414342D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.8523    4.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7855    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2103    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4196    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4777    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8946    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6703    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8828    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1828    8.2466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0952    7.7342    0.0000 F   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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
 34 36  1  0  0  0  0
 36 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
M  END
>  <Mol_ID> (218)
2958

>  <Formula> (218)
C26H24F3N7O3S

>  <MolWeight> (218)
571.5740696

>  <Cat> (218)
S7655

>  <Name> (218)
Telaglenastat (CB-839)

>  <Synonyms> (218)
N/A

>  <Target> (218)
Autophagy,Glutaminase

>  <Form> (218)
free base

>  <CAS> (218)
1439399-58-2

>  <URL> (218)
http://selleckchem.com/products/cb-839.html

$$$$
NU1025.cdx
csChFnd80/06272414342D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6464    1.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    3.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6494    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    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
  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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  8 12  1  0  0  0  0
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M  END
>  <Mol_ID> (219)
2963

>  <Formula> (219)
C9H8N2O2

>  <MolWeight> (219)
176.17202

>  <Cat> (219)
S7730

>  <Name> (219)
NU1025

>  <Synonyms> (219)
NSC 696807

>  <Target> (219)
PARP

>  <Form> (219)
free base

>  <CAS> (219)
90417-38-2

>  <URL> (219)
http://selleckchem.com/products/nu1025.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/06272414342D

 23 22  0  0  0  0  0  0  0  0999 V2000
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    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10  9  1  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (220)
2964

>  <Formula> (220)
C15H29N3O5

>  <MolWeight> (220)
331.40786

>  <Cat> (220)
S7156

>  <Name> (220)
Marimastat (BB-2516)

>  <Synonyms> (220)
TA2516

>  <Target> (220)
MMP

>  <Form> (220)
free base

>  <CAS> (220)
154039-60-8

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

$$$$
BG45.cdx
csChFnd80/06272414342D

 16 17  0  0  0  0  0  0  0  0999 V2000
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HDAC

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free base

>  <CAS> (221)
926259-99-6

>  <URL> (221)
http://selleckchem.com/products/bg45.html

$$$$
BPTES.cdx
csChFnd80/06272414342D

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C24H24N6O2S3

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BPTES

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N/A

>  <Target> (222)
Glutaminase

>  <Form> (222)
free base

>  <CAS> (222)
314045-39-1

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

$$$$
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free base

>  <CAS> (223)
292632-98-5

>  <URL> (223)
http://selleckchem.com/products/l-685-458.html

$$$$
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (224)
3033

>  <Formula> (224)
C27H34N4O5

>  <MolWeight> (224)
494.58266

>  <Cat> (224)
S7238

>  <Name> (224)
NVP-TNKS656

>  <Synonyms> (224)
N/A

>  <Target> (224)
PARP

>  <Form> (224)
free base

>  <CAS> (224)
1419949-20-4

>  <URL> (224)
http://selleckchem.com/products/nvp-tnks656.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/06272414342D

 32 32  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 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    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  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
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 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (225)
3046

>  <Formula> (225)
C21H28FN3O7

>  <MolWeight> (225)
453.4613232

>  <Cat> (225)
S8102

>  <Name> (225)
Z-VAD(OH)-FMK (Caspase Inhibitor VI)

>  <Synonyms> (225)
N/A

>  <Target> (225)
Caspase

>  <Form> (225)
free base

>  <CAS> (225)
161401-82-7

>  <URL> (225)
http://selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Q-VD-OPh.cdx
csChFnd80/06272414342D

 37 39  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    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.7164    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.7164    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.2915    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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  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
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  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
 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> (226)
3054

>  <Formula> (226)
C26H25F2N3O6

>  <MolWeight> (226)
513.4900064

>  <Cat> (226)
S7311

>  <Name> (226)
Q-VD-Oph

>  <Synonyms> (226)
Quinoline-Val-Asp-Difluorophenoxymethylketone

>  <Target> (226)
Caspase,HIV

>  <Form> (226)
free base

>  <CAS> (226)
1135695-98-5

>  <URL> (226)
http://selleckchem.com/products/q-vd-oph.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/06272414342D

 30 31  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   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
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    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
    3.5000    0.0000    0.0000 O   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
    0.7000    2.4249    0.0000 C   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
    9.1000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1000    1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.0000    8.4871    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
  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
 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
 23 24  1  0  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
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (227)
3117

>  <Formula> (227)
C20H22N2O7S

>  <MolWeight> (227)
434.46288

>  <Cat> (227)
S8136

>  <Name> (227)
Sivelestat (ONO-5046)

>  <Synonyms> (227)
ONO5046, LY544349, EI546

>  <Target> (227)
Serine Protease

>  <Form> (227)
Free Base

>  <CAS> (227)
127373-66-4

>  <URL> (227)
http://selleckchem.com/products/sivelestat-ono-5046.html

$$$$
FPS-ZM1.cdx
csChFnd80/06272414342D

 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
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    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
    2.4249   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
 13 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 13  1  0  0  0  0
M  END
>  <Mol_ID> (228)
3118

>  <Formula> (228)
C20H22ClNO

>  <MolWeight> (228)
327.84778

>  <Cat> (228)
S8185

>  <Name> (228)
FPS-ZM1

>  <Synonyms> (228)
N/A

>  <Target> (228)
Beta Amyloid,Gamma-secretase

>  <Form> (228)
free base

>  <CAS> (228)
945714-67-0

>  <URL> (228)
http://selleckchem.com/products/fps-zm1.html

$$$$
IMR-1.cdx
csChFnd80/06272414342D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (229)
3149

>  <Formula> (229)
C15H15NO5S2

>  <MolWeight> (229)
353.4133

>  <Cat> (229)
S8280

>  <Name> (229)
IMR-1

>  <Synonyms> (229)
N/A

>  <Target> (229)
Notch

>  <Form> (229)
free base

>  <CAS> (229)
310456-65-6

>  <URL> (229)
http://selleckchem.com/products/imr-1.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/06272414342D

 40 41  0  0  0  0  0  0  0  0999 V2000
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   18.1865    2.8000    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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  3  7  1  0  0  0  0
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  4 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 24  1  1  0  0  0
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 25 26  2  0  0  0  0
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 23 28  1  0  0  0  0
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 28 30  1  0  0  0  0
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 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
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M  END
>  <Mol_ID> (230)
3161

>  <Formula> (230)
C26H27F4N3O7

>  <MolWeight> (230)
569.5020928

>  <Cat> (230)
S7775

>  <Name> (230)
Emricasan (IDN-6556)

>  <Synonyms> (230)
PF 03491390, PF-03491390

>  <Target> (230)
Antiviral,Caspase

>  <Form> (230)
free base

>  <CAS> (230)
254750-02-2

>  <URL> (230)
http://selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/06272414342D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (231)
3164

>  <Formula> (231)
C26H28N4O4S

>  <MolWeight> (231)
492.58992

>  <Cat> (231)
S7625

>  <Name> (231)
Niraparib (MK-4827) tosylate

>  <Synonyms> (231)
Niraparib tosylate, MK 4827 tosylate, ZEJULA

>  <Target> (231)
Apoptosis related,PARP

>  <Form> (231)
4-?methylbenzen

>  <CAS> (231)
1038915-73-9

>  <URL> (231)
http://selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/06272414342D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (232)
3166

>  <Formula> (232)
C13H7Cl2N3O

>  <MolWeight> (232)
292.12018

>  <Cat> (232)
S8323

>  <Name> (232)
ITSA-1 (ITSA1)

>  <Synonyms> (232)
N/A

>  <Target> (232)
HDAC

>  <Form> (232)
free base

>  <CAS> (232)
200626-61-5

>  <URL> (232)
http://selleckchem.com/products/itsa-1-itsa1.html

$$$$
Epoxomicin.cdx
csChFnd80/06272414342D

 39 39  0  0  0  0  0  0  0  0999 V2000
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   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1471    1.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4159    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094    2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4817    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.9127    0.0000 N   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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 22 21  1  6  0  0  0
 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  6  0  0  0
 20 27  2  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
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 31 34  1  6  0  0  0
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 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
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  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (233)
3175

>  <Formula> (233)
C28H50N4O7

>  <MolWeight> (233)
554.7192

>  <Cat> (233)
S7038

>  <Name> (233)
Epoxomicin (BU-4061T)

>  <Synonyms> (233)
Aids010837

>  <Target> (233)
Apoptosis related,Proteasome

>  <Form> (233)
free base

>  <CAS> (233)
134381-21-8

>  <URL> (233)
http://selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/06272414342D

 35 36  0  0  0  0  0  0  0  0999 V2000
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  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> (234)
3176

>  <Formula> (234)
C19H18F5N5O5S

>  <MolWeight> (234)
523.433736

>  <Cat> (234)
S8173

>  <Name> (234)
Verubecestat (MK-8931) Trifluoroacetate

>  <Synonyms> (234)
MK-8931

>  <Target> (234)
BACE

>  <Form> (234)
Trifluoroacetat

>  <CAS> (234)
2095432-65-6

>  <URL> (234)
http://selleckchem.com/products/verubecestat-mk-8931.html

$$$$
Shikonin.cdx
csChFnd80/06272414342D

 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
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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
  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> (235)
3192

>  <Formula> (235)
C16H16O5

>  <MolWeight> (235)
288.29524

>  <Cat> (235)
S8279

>  <Name> (235)
Shikonin (C.I. 75535)

>  <Synonyms> (235)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (235)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (235)
free base

>  <CAS> (235)
54952-43-1

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

$$$$

csChFnd80/06272414342D

 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
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   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
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   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
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  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> (236)
3236

>  <Formula> (236)
C20H25N3O2

>  <MolWeight> (236)
339.4314

>  <Cat> (236)
S1073

>  <Name> (236)
BML-210 (CAY10433)

>  <Synonyms> (236)
N/A

>  <Target> (236)
HDAC

>  <Form> (236)
Free Base

>  <CAS> (236)
537034-17-6

>  <URL> (236)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
BGP-15.cdx
csChFnd80/06272414342D

 22 21  0  0  0  0  0  0  0  0999 V2000
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   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
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 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (237)
3241

>  <Formula> (237)
C14H24Cl2N4O2

>  <MolWeight> (237)
351.27196

>  <Cat> (237)
S8370

>  <Name> (237)
BGP-15 2HCl

>  <Synonyms> (237)
N/A

>  <Target> (237)
PARP

>  <Form> (237)
dihydrochloride

>  <CAS> (237)
66611-37-8

>  <URL> (237)
http://selleckchem.com/products/bgp-15.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/06272414342D

 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
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M  END
>  <Mol_ID> (238)
3248

>  <Formula> (238)
C19H31N3O6

>  <MolWeight> (238)
397.46594

>  <Cat> (238)
S7420

>  <Name> (238)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (238)
Cathepsin B Inhibitor IV

>  <Target> (238)
Cathepsin B,Cysteine Protease

>  <Form> (238)
free base

>  <CAS> (238)
147859-80-1

>  <URL> (238)
http://selleckchem.com/products/ca-074-methyl-ester.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/06272414342D

 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
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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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    6.2911    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6756    4.7294    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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  1  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18  9  1  0  0  0  0
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M  END
>  <Mol_ID> (239)
3267

>  <Formula> (239)
C26H28N4O

>  <MolWeight> (239)
412.52672

>  <Cat> (239)
S8193

>  <Name> (239)
Lanabecestat (AZD3293)

>  <Synonyms> (239)
LY3314814

>  <Target> (239)
BACE

>  <Form> (239)
free base

>  <CAS> (239)
1383982-64-6

>  <URL> (239)
http://selleckchem.com/products/azd3293-ly3314814.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/06272414342D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  5  8  1  0  0  0  0
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 10 13  2  0  0  0  0
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M  END
>  <Mol_ID> (240)
3273

>  <Formula> (240)
C10H9NaO4

>  <MolWeight> (240)
216.16583

>  <Cat> (240)
S4740

>  <Name> (240)
Sodium ferulate

>  <Synonyms> (240)
Ferulic acid sodium salt

>  <Target> (240)
5-HT Receptor

>  <Form> (240)
Sodium salt

>  <CAS> (240)
24276-84-4

>  <URL> (240)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
LY3039478.cdx
csChFnd80/06272414342D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (241)
3275

>  <Formula> (241)
C22H23F3N4O4

>  <MolWeight> (241)
464.4376296

>  <Cat> (241)
S7169

>  <Name> (241)
Crenigacestat (LY3039478)

>  <Target> (241)
Gamma-secretase,Notch

>  <Form> (241)
free base

>  <CAS> (241)
1421438-81-4

>  <URL> (241)
http://selleckchem.com/products/ly3039478.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/06272414342D

 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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M  END
>  <Mol_ID> (242)
3296

>  <Formula> (242)
C14H17Cl2N5O4S

>  <MolWeight> (242)
422.28688

>  <Cat> (242)
S8457

>  <Name> (242)
UK-371804 HCl

>  <Synonyms> (242)
UK-371804 HCl

>  <Target> (242)
Serine Protease

>  <Form> (242)
hydrochloride

>  <CAS> (242)
256476-36-5

>  <URL> (242)
http://selleckchem.com/products/uk-371804-hcl.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (243)
3316

>  <Formula> (243)
C24H26ClN5O3

>  <MolWeight> (243)
467.94794

>  <Cat> (243)
S8464

>  <Name> (243)
Citarinostat (ACY-241)

>  <Synonyms> (243)
HDAC-IN-2

>  <Target> (243)
HDAC

>  <Form> (243)
free base

>  <CAS> (243)
1316215-12-9

>  <URL> (243)
http://selleckchem.com/products/citarinostat-acy-241.html

$$$$
E7449.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (244)
3319

>  <Formula> (244)
C18H15N5O

>  <MolWeight> (244)
317.3446

>  <Cat> (244)
S8419

>  <Name> (244)
Stenoparib (E7449)

>  <Synonyms> (244)
2X-121, MGI25036

>  <Target> (244)
PARP

>  <Form> (244)
free base

>  <CAS> (244)
1140964-99-3

>  <URL> (244)
http://selleckchem.com/products/e7449.html

$$$$
NMS-P118.cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (245)
3332

>  <Formula> (245)
C20H24F3N3O2

>  <MolWeight> (245)
395.4186696

>  <Cat> (245)
S8363

>  <Name> (245)
NMS-P118

>  <Synonyms> (245)
N/A

>  <Target> (245)
PARP

>  <Form> (245)
free base

>  <CAS> (245)
1262417-51-5

>  <URL> (245)
http://selleckchem.com/products/nms-p118.html

$$$$
VLX1570.cdx
csChFnd80/06272414342D

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3347

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C23H17F2N3O6

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VLX1570

>  <Synonyms> (246)
N/A

>  <Target> (246)
DUB

>  <Form> (246)
free base

>  <CAS> (246)
1431280-51-1

>  <URL> (246)
http://selleckchem.com/products/vlx1570.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/06272414342D

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3354

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C20H30N4O11

>  <MolWeight> (247)
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>  <Cat> (247)
S7901

>  <Name> (247)
Ac-DEVD-CHO

>  <Synonyms> (247)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (247)
Caspase

>  <Form> (247)
free base

>  <CAS> (247)
169332-60-9

>  <URL> (247)
http://selleckchem.com/products/ac-devd-cho.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/06272414342D

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>  <Mol_ID> (248)
3355

>  <Formula> (248)
C17H17F2N5O3S

>  <MolWeight> (248)
409.4103864

>  <Cat> (248)
S8564

>  <Name> (248)
Verubecestat (MK-8931)

>  <Synonyms> (248)
N/A

>  <Target> (248)
BACE

>  <Form> (248)
free base

>  <CAS> (248)
1286770-55-5

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

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/06272414342D

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>  <Mol_ID> (249)
3362

>  <Formula> (249)
C17H20F2N4O3S

>  <MolWeight> (249)
398.4275064

>  <Cat> (249)
S8565

>  <Name> (249)
Omarigliptin (MK-3102)

>  <Synonyms> (249)
N/A

>  <Target> (249)
DPP

>  <Form> (249)
free base

>  <CAS> (249)
1226781-44-7

>  <URL> (249)
http://selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
TMP195.cdx
csChFnd80/06272414342D

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HDAC

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free base

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1314891-22-9

>  <URL> (250)
http://selleckchem.com/products/tmp195.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/06272414342D

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3401

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C22H19FN4O2

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Tucidinostat (Chidamide)

>  <Synonyms> (251)
HBI-8000, CS-055

>  <Target> (251)
HDAC

>  <Form> (251)
free base

>  <CAS> (251)
1616493-44-7

>  <URL> (251)
http://selleckchem.com/products/tucidinostat-chidamide.html

$$$$
R-IMPP.cdx
csChFnd80/06272414342D

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>  <Mol_ID> (252)
3406

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C24H27N3O2

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389.49008

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S8420

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R-IMPP

>  <Synonyms> (252)
N/A

>  <Target> (252)
PCSK9

>  <Form> (252)
free base

>  <CAS> (252)
2133832-83-2

>  <URL> (252)
http://selleckchem.com/products/r-impp.html

$$$$
ACY-738.cdx
csChFnd80/06272414342D

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ACY-738

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N/A

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HDAC

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free base

>  <CAS> (253)
1375465-91-0

>  <URL> (253)
http://selleckchem.com/products/acy-738.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/06272414342D

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Kojic acid

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Fungal,Tyrosinase

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free base

>  <CAS> (254)
501-30-4

>  <URL> (254)
http://selleckchem.com/products/kojic-acid.html

$$$$
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csChFnd80/06272414342D

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 27 30  1  0  0  0  0
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  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (255)
3517

>  <Formula> (255)
C22H24N2O8

>  <MolWeight> (255)
444.43456

>  <Cat> (255)
S5159

>  <Name> (255)
Doxycycline

>  <Synonyms> (255)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (255)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,MMP

>  <Form> (255)
free base

>  <CAS> (255)
564-25-0

>  <URL> (255)
http://selleckchem.com/products/doxycycline.html

$$$$
NGP 555.cdx
csChFnd80/06272414342D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
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 15 16  2  0  0  0  0
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 18  9  2  0  0  0  0
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 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (256)
3520

>  <Formula> (256)
C23H23FN4S

>  <MolWeight> (256)
406.5189232

>  <Cat> (256)
S8603

>  <Name> (256)
NGP 555

>  <Synonyms> (256)
N/A

>  <Target> (256)
Secretase

>  <Form> (256)
free base

>  <CAS> (256)
1304630-27-0

>  <URL> (256)
http://selleckchem.com/products/npg-555.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/06272414342D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1199    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2702    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
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M  END
>  <Mol_ID> (257)
3522

>  <Formula> (257)
C25H39NO3

>  <MolWeight> (257)
401.58206

>  <Cat> (257)
S4930

>  <Name> (257)
Cetilistat

>  <Synonyms> (257)
ATL962

>  <Target> (257)
Lipase

>  <Form> (257)
free base

>  <CAS> (257)
282526-98-1

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

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/06272414342D

 56 59  0  0  0  0  0  0  0  0999 V2000
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 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (258)
3562

>  <Formula> (258)
C40H52Cl2N8O6

>  <MolWeight> (258)
811.79688

>  <Cat> (258)
S5062

>  <Name> (258)
Daclatasvir Dihydrochloride

>  <Synonyms> (258)
N/A

>  <Target> (258)
HCV Protease

>  <Form> (258)
dihydrochloride

>  <CAS> (258)
1009119-65-6

>  <URL> (258)
https://www.selleckchem.com/products/daclatasvir-dihydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/06272414342D

 36 37  0  0  0  0  0  0  0  0999 V2000
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   10.9119    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
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 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  6  0  0  0
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 24 28  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (259)
3564

>  <Formula> (259)
C23H38N6O6S

>  <MolWeight> (259)
526.64942

>  <Cat> (259)
S5074

>  <Name> (259)
Argatroban Monohydrate

>  <Synonyms> (259)
Argatroban hydrate, Argipidine,MCI-9038 Monohydrate

>  <Target> (259)
Thrombin

>  <CAS> (259)
141396-28-3

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

$$$$
S5079 Sitagliptin.cdx
csChFnd80/06272414342D

 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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   12.1394    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5345    4.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253    4.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6632    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
 12  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
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 24  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 20  8  2  0  0  0  0
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M  END
>  <Mol_ID> (260)
3567

>  <Formula> (260)
C16H15F6N5O

>  <MolWeight> (260)
407.3136192

>  <Cat> (260)
S5079

>  <Name> (260)
Sitagliptin

>  <Synonyms> (260)
MK-0431

>  <Target> (260)
DPP

>  <Form> (260)
free base

>  <CAS> (260)
486460-32-6

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

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/06272414342D

 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
   10.8869    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7321    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3691    4.1940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1574    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7323    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4187    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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  5  6  1  0  0  0  0
 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
  7 10  1  0  0  0  0
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  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 19 10  2  0  0  0  0
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 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 15 12  2  0  0  0  0
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 32 15  1  0  0  0  0
 22 17  1  0  0  0  0
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 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
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 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (261)
3622

>  <Formula> (261)
C20H20FKN6O5

>  <MolWeight> (261)
482.5067032

>  <Cat> (261)
S5245

>  <Name> (261)
Raltegravir potassium

>  <Synonyms> (261)
MK-0518 potassium

>  <Target> (261)
Integrase

>  <Form> (261)
potassium salt

>  <CAS> (261)
871038-72-1

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

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/06272414342D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5635    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (262)
3625

>  <Formula> (262)
C10H13FN2O5

>  <MolWeight> (262)
260.2190232

>  <Cat> (262)
S5307

>  <Name> (262)
PSI-6206 (GS-331007)

>  <Synonyms> (262)
RO-2433

>  <Target> (262)
HCV Protease

>  <Form> (262)
free base

>  <CAS> (262)
863329-66-2

>  <URL> (262)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/06272414342D

 65 70  0  0  0  0  0  0  0  0999 V2000
    4.8501    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (263)
3626

>  <Formula> (263)
C50H67N7O8

>  <MolWeight> (263)
894.10908

>  <Cat> (263)
S5403

>  <Name> (263)
Ombitasvir (ABT-267)

>  <Synonyms> (263)
N/A

>  <Target> (263)
HCV Protease

>  <Form> (263)
free base

>  <CAS> (263)
1258226-87-7

>  <URL> (263)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (264)
3627

>  <Formula> (264)
C40H43N7O7S

>  <MolWeight> (264)
765.87712

>  <Cat> (264)
S5404

>  <Name> (264)
Paritaprevir (ABT-450)

>  <Synonyms> (264)
N/A

>  <Target> (264)
HCV Protease

>  <Form> (264)
free base

>  <CAS> (264)
1216941-48-8

>  <URL> (264)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/06272414342D

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 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (265)
3658

>  <Formula> (265)
C26H27N3O5S

>  <MolWeight> (265)
493.57468

>  <Cat> (265)
S5402

>  <Name> (265)
Dasabuvir (ABT-333)

>  <Synonyms> (265)
N/A

>  <Target> (265)
HCV Protease

>  <Form> (265)
free base

>  <CAS> (265)
1132935-63-7

>  <URL> (265)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/06272414342D

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (266)
3668

>  <Formula> (266)
C13H11N2NaO2

>  <MolWeight> (266)
250.22841

>  <Cat> (266)
S5252

>  <Name> (266)
Ozagrel sodium

>  <Synonyms> (266)
KCT-0809, Cataclot, Xanbo

>  <Target> (266)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (266)
sodium

>  <CAS> (266)
189224-26-8

>  <URL> (266)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5250 Darunavir.cdx
csChFnd80/06272414342D

 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> (267)
3684

>  <Formula> (267)
C27H37N3O7S

>  <MolWeight> (267)
547.66358

>  <Cat> (267)
S5250

>  <Name> (267)
Darunavir

>  <Synonyms> (267)
TMC114,DRV

>  <Target> (267)
COVID-19,HIV Protease

>  <Form> (267)
free base

>  <CAS> (267)
206361-99-1

>  <URL> (267)
http://selleckchem.com/products/darunavir.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/06272414342D

 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> (268)
3689

>  <Formula> (268)
C21H21FN2O4S

>  <MolWeight> (268)
416.4658432

>  <Cat> (268)
S5286

>  <Name> (268)
Ramatroban

>  <Synonyms> (268)
BAY u 3405

>  <Target> (268)
Prostaglandin Receptor

>  <Form> (268)
free base

>  <CAS> (268)
116649-85-5

>  <URL> (268)
http://selleckchem.com/products/ramatroban.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/06272414342D

 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> (269)
3814

>  <Formula> (269)
C12H9ClO2S

>  <MolWeight> (269)
252.71666

>  <Cat> (269)
S5438

>  <Name> (269)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (269)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (269)
HDAC

>  <Form> (269)
free base

>  <CAS> (269)
1623-93-4

>  <URL> (269)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5465 Morroniside.cdx
csChFnd80/06272414342D

 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> (270)
3834

>  <Formula> (270)
C17H26O11

>  <MolWeight> (270)
406.38174

>  <Cat> (270)
S5465

>  <Name> (270)
Morroniside

>  <Synonyms> (270)
N/A

>  <Target> (270)
MMP,Pyroptosis

>  <Form> (270)
free base

>  <CAS> (270)
25406-64-8

>  <URL> (270)
http://selleckchem.com/products/morroniside.html

$$$$
S5543 1, 10-Phenanthroline monohydrate.cdx
csChFnd80/06272414342D

 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> (271)
3863

>  <Formula> (271)
C12H10N2O

>  <MolWeight> (271)
198.2206

>  <Cat> (271)
S5543

>  <Name> (271)
1, 10-Phenanthroline monohydrate

>  <Synonyms> (271)
Phenanthroline monohydrate

>  <Target> (271)
MMP

>  <Form> (271)
hydrate

>  <CAS> (271)
5144-89-8

>  <URL> (271)
http://selleckchem.com/products/1-10-phenanthroline-monohydrate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/06272414342D

 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> (272)
3886

>  <Formula> (272)
C7H4O6

>  <MolWeight> (272)
184.10306

>  <Cat> (272)
S5579

>  <Name> (272)
Chelidonic acid

>  <Synonyms> (272)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (272)
Caspase,Decarboxylase,Immunology & Inflammation related,Interleukins,NF-¦ÊB

>  <Form> (272)
free base

>  <CAS> (272)
99-32-1

>  <URL> (272)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5584 Citronellol.cdx
csChFnd80/06272414342D

 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> (273)
3890

>  <Formula> (273)
C10H20O

>  <MolWeight> (273)
156.2652

>  <Cat> (273)
S5584

>  <Name> (273)
Citronellol

>  <Synonyms> (273)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (273)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (273)
free base

>  <CAS> (273)
106-22-9

>  <URL> (273)
http://selleckchem.com/products/citronellol.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/06272414342D

 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> (274)
3939

>  <Formula> (274)
C23H22ClN5O3

>  <MolWeight> (274)
451.90548

>  <Cat> (274)
S5388

>  <Name> (274)
Betrixaban

>  <Synonyms> (274)
PRT054021

>  <Target> (274)
Factor Xa

>  <Form> (274)
free base

>  <CAS> (274)
330942-05-7

>  <URL> (274)
https://www.selleckchem.com/products/betrixaban.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/06272414342D

 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
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 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> (275)
3940

>  <Formula> (275)
C27H26ClN5O7

>  <MolWeight> (275)
567.97764

>  <Cat> (275)
S5389

>  <Name> (275)
Betrixaban maleate

>  <Synonyms> (275)
N/A

>  <Target> (275)
Factor Xa

>  <Form> (275)
maleate

>  <CAS> (275)
936539-80-9

>  <URL> (275)
https://www.selleckchem.com/products/betrixaban-maleate.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/06272414342D

 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
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    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    2.2305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2395    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (276)
3953

>  <Formula> (276)
C10H7N3O4S

>  <MolWeight> (276)
265.24528

>  <Cat> (276)
S5394

>  <Name> (276)
Tizoxanide

>  <Synonyms> (276)
Desacetyl-nitazoxanide

>  <Target> (276)
HCV Protease

>  <Form> (276)
free base

>  <CAS> (276)
173903-47-4

>  <URL> (276)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/06272414342D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (277)
3980

>  <Formula> (277)
C9H10O5

>  <MolWeight> (277)
198.1727

>  <Cat> (277)
S5550

>  <Name> (277)
Ethyl gallate

>  <Synonyms> (277)
Phyllemblin, gallic acid ethyl ester

>  <Target> (277)
Bcl-2,Caspase

>  <CAS> (277)
831-61-8

>  <URL> (277)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$
Edoxaban.cdx
csChFnd80/06272414342D

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.9647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    1.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0647    3.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1699    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5689    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2566    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1628    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0696    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3741    4.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    3.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    6.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0576    8.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4552    8.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1546    7.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1558    9.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7319    4.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    7.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    8.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    2.9736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3367    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1270    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 37  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
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 12 13  1  0  0  0  0
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 25 27  2  0  0  0  0
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 29 26  1  0  0  0  0
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 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  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
 34 36  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (278)
3994

>  <Formula> (278)
C31H40ClN7O8S2

>  <MolWeight> (278)
738.2744

>  <Cat> (278)
S7280

>  <Name> (278)
Edoxaban tosylate Monohydrate

>  <Synonyms> (278)
DU-176b

>  <Target> (278)
Factor Xa

>  <Form> (278)
Tosylate hydrate

>  <CAS> (278)
1229194-11-9

>  <URL> (278)
http://selleckchem.com/products/edoxaban.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/06272414342D

 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
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  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
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (279)
4006

>  <Formula> (279)
C8H6N2O

>  <MolWeight> (279)
146.14604

>  <Cat> (279)
S9360

>  <Name> (279)
4-Hydroxyquinazoline

>  <Synonyms> (279)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (279)
PARP

>  <Form> (279)
free base

>  <CAS> (279)
491-36-1

>  <URL> (279)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$

csChFnd80/06272414342D

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.8249    5.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4893    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661    5.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7372    7.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619    8.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651    3.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6369    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7002    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
    2.4245    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    7.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    9.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937    7.1896    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  1  0  0  0
 17 18  1  1  0  0  0
  7 19  1  1  0  0  0
  6 20  1  1  0  0  0
  1 21  1  1  0  0  0
  2 22  1  6  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 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> (280)
4036

>  <Formula> (280)
C32H40O8

>  <MolWeight> (280)
552.6552

>  <Cat> (280)
S9410

>  <Name> (280)
Euphorbia factor L1

>  <Target> (280)
Apoptosis related

>  <CAS> (280)
76376-43-7

>  <URL> (280)
https://www.selleckchem.com/products/euphorbia-factor-l1.html

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/06272414342D

 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> (281)
4045

>  <Formula> (281)
C20H20O8

>  <MolWeight> (281)
388.368

>  <Cat> (281)
S9421

>  <Name> (281)
Demethylnobiletin

>  <Synonyms> (281)
5-Demethylnobiletin

>  <Target> (281)
Leukotriene,Lipoxygenase

>  <Form> (281)
free base

>  <CAS> (281)
2174-59-6

>  <URL> (281)
https://www.selleckchem.com/products/demethylnobiletin.html

$$$$

csChFnd80/06272414342D

 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> (282)
4103

>  <Formula> (282)
C8H16N2O4

>  <MolWeight> (282)
204.22364

>  <Cat> (282)
S5905

>  <Name> (282)
Suberohydroxamic acid

>  <Synonyms> (282)
suberic bishydroxamic acid

>  <Target> (282)
HDAC

>  <Form> (282)
Free Base

>  <CAS> (282)
38937-66-5

>  <URL> (282)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/06272414342D

 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> (283)
4132

>  <Formula> (283)
C16H11Cl2FO2

>  <MolWeight> (283)
325.1617432

>  <Cat> (283)
S7323

>  <Name> (283)
Itanapraced (CHF 5074)

>  <Synonyms> (283)
CSP-1103

>  <Target> (283)
Secretase,Secretase

>  <Form> (283)
Free Base

>  <CAS> (283)
749269-83-8

>  <URL> (283)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/06272414342D

 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
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    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
    3.6579    4.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.9938    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> (284)
4139

>  <Formula> (284)
C16H15FN4O

>  <MolWeight> (284)
298.3149032

>  <Cat> (284)
S8592

>  <Name> (284)
Pamiparib (BGB-290)

>  <Synonyms> (284)
N/A

>  <Target> (284)
PARP

>  <Form> (284)
Free Base

>  <CAS> (284)
1446261-44-4

>  <URL> (284)
http://www.selleckchem.com/products/bgb-290.html

$$$$
S9052 Auraptene.cdx
csChFnd80/06272414342D

 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
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 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> (285)
4188

>  <Formula> (285)
C19H22O3

>  <MolWeight> (285)
298.37618

>  <Cat> (285)
S9052

>  <Name> (285)
Auraptene

>  <Synonyms> (285)
7-geranyloxycoumarin

>  <Target> (285)
Immunology & Inflammation related,Interleukins,MMP

>  <Form> (285)
free base

>  <CAS> (285)
495-02-3

>  <URL> (285)
https://www.selleckchem.com/products/auraptene.html

$$$$
S9075 Mulberroside A.cdx
csChFnd80/06272414342D

 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> (286)
4210

>  <Formula> (286)
C26H32O14

>  <MolWeight> (286)
568.52388

>  <Cat> (286)
S9075

>  <Name> (286)
Mulberroside A

>  <Synonyms> (286)
FM74212

>  <Target> (286)
Caspase,ERK,Interleukins,JNK,NF-¦ÊB,p38 MAPK,TNF-alpha

>  <Form> (286)
free base

>  <CAS> (286)
102841-42-9

>  <URL> (286)
https://www.selleckchem.com/products/mulberroside-a.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/06272414342D

 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
    7.2747    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2747    0.3725    0.0000 H   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
  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> (287)
4224

>  <Formula> (287)
C20H24NO4+

>  <MolWeight> (287)
342.40886

>  <Cat> (287)
S9089

>  <Name> (287)
Magnoflorine

>  <Synonyms> (287)
Escholin, Thalictrin

>  <Target> (287)
Tyrosinase

>  <Form> (287)
free base

>  <CAS> (287)
2141-09-5

>  <URL> (287)
https://www.selleckchem.com/products/magnoflorine.html

$$$$
S9095 Senegenin.cdx
csChFnd80/06272414342D

 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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    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
 19 20  1  0  0  0  0
 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> (288)
4230

>  <Formula> (288)
C30H45ClO6

>  <MolWeight> (288)
537.1277

>  <Cat> (288)
S9095

>  <Name> (288)
Senegenin

>  <Synonyms> (288)
Tenuigenin

>  <Target> (288)
Immunology & Inflammation related

>  <Form> (288)
free base

>  <CAS> (288)
2469-34-3

>  <URL> (288)
https://www.selleckchem.com/products/senegenin.html

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/06272414342D

 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
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    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
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    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
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   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> (289)
4231

>  <Formula> (289)
C32H50O5

>  <MolWeight> (289)
514.7364

>  <Cat> (289)
S9097

>  <Name> (289)
Alisol B Acetate

>  <Target> (289)
Caspase

>  <Form> (289)
free base

>  <CAS> (289)
26575-95-1

>  <URL> (289)
https://www.selleckchem.com/products/alisol-b-acetate.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/06272414342D

 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> (290)
4243

>  <Formula> (290)
C16H12O7

>  <MolWeight> (290)
316.26228

>  <Cat> (290)
S9111

>  <Name> (290)
Isorhamnetin

>  <Synonyms> (290)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (290)
Tyrosinase

>  <Form> (290)
free base

>  <CAS> (290)
480-19-3

>  <URL> (290)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9162 Rubimaillin.cdx
csChFnd80/06272414342D

 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> (291)
4282

>  <Formula> (291)
C17H16O4

>  <MolWeight> (291)
284.30654

>  <Cat> (291)
S9162

>  <Name> (291)
Rubimaillin

>  <Synonyms> (291)
Mollugin

>  <Target> (291)
Acyltransferase

>  <CAS> (291)
55481-88-4

>  <URL> (291)
https://www.selleckchem.com/products/rubimaillin.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/06272414342D

 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> (292)
4364

>  <Formula> (292)
C10H13N5O5

>  <MolWeight> (292)
283.24072

>  <Cat> (292)
S9275

>  <Name> (292)
Isoguanosine

>  <Synonyms> (292)
Crotonoside

>  <Target> (292)
FLT3,HDAC

>  <Form> (292)
free base

>  <CAS> (292)
1818-71-9

>  <URL> (292)
https://www.selleckchem.com/products/isoguanosine.html

$$$$
S9276 Alisol B.cdx
csChFnd80/06272414342D

 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
    3.6526    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    8.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    0.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559    8.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3316    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
 15  2  1  0  0  0  0
  2 24  1  6  0  0  0
  7  2  1  0  0  0  0
 14  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
 28  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9  7  1  0  0  0  0
  7 33  1  1  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
  9 30  1  1  0  0  0
 11 10  1  0  0  0  0
 11 26  1  1  0  0  0
 20 12  1  0  0  0  0
 12 32  1  6  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  1  0  0  0
 16 14  1  0  0  0  0
 21 15  1  0  0  0  0
 19 17  1  0  0  0  0
 17 31  1  6  0  0  0
 25 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 25  1  0  0  0  0
 23 22  2  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
M  END
>  <Mol_ID> (293)
4366

>  <Formula> (293)
C30H48O4

>  <MolWeight> (293)
472.69972

>  <Cat> (293)
S9276

>  <Name> (293)
Alisol B

>  <Target> (293)
Bcl-2,Caspase

>  <Form> (293)
free base

>  <CAS> (293)
18649-93-9

>  <URL> (293)
https://www.selleckchem.com/products/alisol-b.html

$$$$
S9284 Aloesin.cdx
csChFnd80/06272414342D

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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (294)
4373

>  <Formula> (294)
C19H22O9

>  <MolWeight> (294)
394.37258

>  <Cat> (294)
S9284

>  <Name> (294)
Aloesin

>  <Synonyms> (294)
Aloe resin B

>  <Target> (294)
Tyrosinase

>  <Form> (294)
free base

>  <CAS> (294)
30861-27-9

>  <URL> (294)
https://www.selleckchem.com/products/aloesin.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/06272414342D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (295)
4455

>  <Formula> (295)
C10H14O2

>  <MolWeight> (295)
166.21696

>  <Cat> (295)
S4997

>  <Name> (295)
4-Butylresorcinol

>  <Synonyms> (295)
4-n-Butylresorcinol, Rucinol

>  <Target> (295)
Tyrosinase

>  <CAS> (295)
18979-61-8

>  <URL> (295)
https://www.selleckchem.com/products/4-butylresorcinol.html

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/06272414342D

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 13  1  1  1  0  0  0
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M  END
>  <Mol_ID> (296)
4492

>  <Formula> (296)
C36H62O8

>  <MolWeight> (296)
622.87268

>  <Cat> (296)
S9036

>  <Name> (296)
(20R)Ginsenoside Rh2

>  <Synonyms> (296)
FG73845

>  <Target> (296)
Immunology & Inflammation related

>  <Form> (296)
free base

>  <CAS> (296)
112246-15-8

>  <URL> (296)
https://www.selleckchem.com/products/20r-ginsenoside-rh2.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/06272414342D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 17  3  2  0  0  0  0
 10  4  1  0  0  0  0
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 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
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 13  8  1  0  0  0  0
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 14 11  2  0  0  0  0
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M  END
>  <Mol_ID> (297)
4493

>  <Formula> (297)
C16H10O7

>  <MolWeight> (297)
314.2464

>  <Cat> (297)
S9042

>  <Name> (297)
Wedelolactone

>  <Synonyms> (297)
FW73945

>  <Target> (297)
Caspase,I¦ÊB/IKK

>  <Form> (297)
free base

>  <CAS> (297)
524-12-9

>  <URL> (297)
https://www.selleckchem.com/products/wedelolactone.html

$$$$
S9010 Bevirimat.cdx
csChFnd80/06272414342D

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   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
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   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
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  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
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 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> (298)
4496

>  <Formula> (298)
C36H56O6

>  <MolWeight> (298)
584.82624

>  <Cat> (298)
S9010

>  <Name> (298)
Bevirimat

>  <Synonyms> (298)
MPC-4326, PA-457, YK-FH312

>  <Target> (298)
HIV Protease

>  <Form> (298)
free base

>  <CAS> (298)
174022-42-5

>  <URL> (298)
https://www.selleckchem.com/products/bevirimat.html

$$$$
S9018 Luteoloside.cdx
csChFnd80/06272414342D

 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> (299)
4499

>  <Formula> (299)
C21H20O11

>  <MolWeight> (299)
448.3769

>  <Cat> (299)
S9018

>  <Name> (299)
Luteoloside

>  <Synonyms> (299)
Cynaroside, Luteolin 7-¦Â-D-Glucopyranoside

>  <Target> (299)
3C-Like Protease,ADC Cytotoxin,Enterovirus

>  <Form> (299)
free base

>  <CAS> (299)
5373-11-5

>  <URL> (299)
https://www.selleckchem.com/products/luteoloside.html

$$$$
S9376 Benzylacetone.cdx
csChFnd80/06272414342D

 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> (300)
4529

>  <Formula> (300)
C10H12O

>  <MolWeight> (300)
148.20168

>  <Cat> (300)
S9376

>  <Name> (300)
Benzylacetone

>  <Synonyms> (300)
4-Phenyl-2-butanone, Methyl 2-phenylethyl ketone

>  <Target> (300)
Tyrosinase

>  <Form> (300)
free base

>  <CAS> (300)
2550-26-7

>  <URL> (300)
https://www.selleckchem.com/products/benzylacetone.html

$$$$
GI254023X.cdx
csChFnd80/06272414342D

 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
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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
 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> (301)
4554

>  <Formula> (301)
C21H33N3O4

>  <MolWeight> (301)
391.50442

>  <Cat> (301)
S8660

>  <Name> (301)
GI254023X

>  <Synonyms> (301)
GI 4023, SRI028594

>  <Target> (301)
Immunology & Inflammation related

>  <Form> (301)
free base

>  <CAS> (301)
260264-93-5

>  <URL> (301)
http://selleckchem.com/products/gi254023x.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/06272414342D

 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
    2.2679    8.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7651    7.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    7.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1038    6.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    9.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    8.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    7.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    5.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    5.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6247    7.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211    6.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2360    7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8119    6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3721    4.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7785    3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5828    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6154    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706    3.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2049    6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0321    5.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3586    5.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0321    7.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3423    5.3007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4330    6.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6029    5.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2423    3.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2134    1.6522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.3184    2.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3184    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3968    0.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0431    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6746    2.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6962    0.3685    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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  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  2  0  0  0  0
  8 24  1  6  0  0  0
  2 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  1  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 37 32  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 40 45  1  0  0  0  0
 29 39  1  0  0  0  0
 35 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 46  2  0  0  0  0
 51 48  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 55 51  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
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 65 66  1  0  0  0  0
 51 67  1  1  0  0  0
M  END
>  <Mol_ID> (302)
4555

>  <Formula> (302)
C49H55N9O7

>  <MolWeight> (302)
882.0171

>  <Cat> (302)
S5652

>  <Name> (302)
Elbasvir

>  <Synonyms> (302)
MK8742

>  <Target> (302)
HCV Protease

>  <Form> (302)
free base

>  <CAS> (302)
1370468-36-2

>  <URL> (302)
http://selleckchem.com/products/elbasvir.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/06272414342D

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    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  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
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
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 20 16  1  0  0  0  0
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M  END
>  <Mol_ID> (303)
4574

>  <Formula> (303)
C20H21N3O2

>  <MolWeight> (303)
335.39964

>  <Cat> (303)
S8049

>  <Name> (303)
Tubastatin A

>  <Target> (303)
Apoptosis related,Autophagy,HDAC

>  <CAS> (303)
1252003-15-8

>  <URL> (303)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/06272414342D

 24 26  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
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 19 15  2  0  0  0  0
 19 20  1  0  0  0  0
 17 21  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
M  END
>  <Mol_ID> (304)
4644

>  <Formula> (304)
C16H16N4O2S2

>  <MolWeight> (304)
360.45384

>  <Cat> (304)
S5696

>  <Name> (304)
JNJ0966

>  <Synonyms> (304)
N/A

>  <Target> (304)
MMP

>  <Form> (304)
Free Base

>  <CAS> (304)
315705-75-0

>  <URL> (304)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/06272414342D

 60 66  0  0  0  0  0  0  0  0999 V2000
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    5.0659    4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    3.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Target> (305)
HCV Protease

>  <Form> (305)
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>  <CAS> (305)
1365970-03-1

>  <URL> (305)
http://www.selleckchem.com/products/glecaprevir.html

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MMP

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Free Base

>  <CAS> (306)
1762-34-1

>  <URL> (306)
http://www.selleckchem.com/products/abametapir.html

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N/A

>  <Target> (307)
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Free Base

>  <CAS> (307)
4478-93-7

>  <URL> (307)
http://www.selleckchem.com/products/sulforaphane.html

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csChFnd80/06272414342D

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4716

>  <Formula> (308)
C11H15BrN2O

>  <MolWeight> (308)
271.1536

>  <Cat> (308)
S5810

>  <Name> (308)
UF010

>  <Synonyms> (308)
N/A

>  <Target> (308)
HDAC

>  <Form> (308)
Free Base

>  <CAS> (308)
537672-41-6

>  <URL> (308)
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csChFnd80/06272414342D

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>  <Target> (309)
HDAC

>  <Form> (309)
Free Base

>  <CAS> (309)
2196203-96-8

>  <URL> (309)
http://www.selleckchem.com/products/th34.html

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 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> (310)
4802

>  <Formula> (310)
C36H49N5O8S

>  <MolWeight> (310)
711.86796

>  <Cat> (310)
S9567

>  <Name> (310)
Indinavir Sulfate

>  <Synonyms> (310)
Crixivan, L-735524, MK-639

>  <Target> (310)
COVID-19,HIV Protease

>  <Form> (310)
Sulfate

>  <CAS> (310)
157810-81-6

>  <URL> (310)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/06272414342D

 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> (311)
4848

>  <Formula> (311)
C10H10O2

>  <MolWeight> (311)
162.1852

>  <Cat> (311)
S6221

>  <Name> (311)
Methyl cinnamate

>  <Synonyms> (311)
N/A

>  <Target> (311)
AMPK,CaMK,Tyrosinase

>  <Form> (311)
free base

>  <CAS> (311)
103-26-4

>  <URL> (311)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/06272414342D

 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> (312)
4955

>  <Formula> (312)
C5H6O5

>  <MolWeight> (312)
146.09814

>  <Cat> (312)
S6237

>  <Name> (312)
2-Ketoglutaric acid

>  <Synonyms> (312)
alpha-ketoglutarate, alpha-ketoglutaric acid, 2-oxoglutaric acid

>  <Target> (312)
Tyrosinase

>  <Form> (312)
free base

>  <CAS> (312)
328-50-7

>  <URL> (312)
http://www.selleck.cn/products/2-ketoglutaric-acid.html

$$$$

csChFnd80/06272414342D

 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> (313)
5041

>  <Formula> (313)
C25H26N8O2S2

>  <MolWeight> (313)
534.65634

>  <Cat> (313)
S8778

>  <Name> (313)
UPGL00004

>  <Synonyms> (313)
N/A

>  <Target> (313)
Glutaminase

>  <Form> (313)
free base

>  <CAS> (313)
1890169-95-5

>  <URL> (313)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/06272414342D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (314)
5089

>  <Formula> (314)
C21H19ClNO4+

>  <MolWeight> (314)
384.83286

>  <Cat> (314)
S1292

>  <Name> (314)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (314)
Broussonpapyrine chloride

>  <Target> (314)
PKC

>  <Form> (314)
Chloride

>  <CAS> (314)
3895-92-9

>  <URL> (314)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/06272414342D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (315)
5158

>  <Formula> (315)
C21H20N4O

>  <MolWeight> (315)
344.4097

>  <Cat> (315)
S6417

>  <Name> (315)
GK921

>  <Synonyms> (315)
N/A

>  <Target> (315)
Glutaminase

>  <Form> (315)
Free Base

>  <CAS> (315)
1025015-40-0

>  <URL> (315)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/06272414342D

 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
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 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (316)
5186

>  <Formula> (316)
C17H18F2N2O

>  <MolWeight> (316)
304.3344264

>  <Cat> (316)
S2132

>  <Name> (316)
SR-4370

>  <Synonyms> (316)
N/A

>  <Target> (316)
HDAC

>  <Form> (316)
Free Base

>  <CAS> (316)
1816294-67-3

>  <URL> (316)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/06272414342D

 27 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
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  8  9  1  0  0  0  0
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  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
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 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (317)
5224

>  <Formula> (317)
C19H28Cl2N4O2

>  <MolWeight> (317)
415.35722

>  <Cat> (317)
S8769

>  <Name> (317)
Tinostamustine(EDO-S101)

>  <Synonyms> (317)
N/A

>  <Target> (317)
HDAC

>  <Form> (317)
Free Base

>  <CAS> (317)
1236199-60-2

>  <URL> (317)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/06272414342D

 31 36  0  0  0  0  0  0  0  0999 V2000
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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
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 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
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 31 25  2  0  0  0  0
M  END
>  <Mol_ID> (318)
6483

>  <Formula> (318)
C25H25N3O2S

>  <MolWeight> (318)
431.5499

>  <Cat> (318)
S6501

>  <Name> (318)
NVP 231

>  <Synonyms> (318)
N/A

>  <Target> (318)
Caspase,Others

>  <Form> (318)
free base

>  <CAS> (318)
362003-83-6

>  <URL> (318)
http://www.selleck.cn/products/nvp-231.html

$$$$

csChFnd80/06272414342D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (319)
6484

>  <Formula> (319)
C22H19ClN2O6S

>  <MolWeight> (319)
474.91406

>  <Cat> (319)
S6503

>  <Name> (319)
LX2343

>  <Synonyms> (319)
N/A

>  <Target> (319)
BACE

>  <Form> (319)
free base

>  <CAS> (319)
333745-53-2

>  <URL> (319)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/06272414342D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (320)
6549

>  <Formula> (320)
C21H24N4O4

>  <MolWeight> (320)
396.43966

>  <Cat> (320)
S8743

>  <Name> (320)
SKLB-23bb

>  <Synonyms> (320)
N/A

>  <Target> (320)
HDAC

>  <Form> (320)
free base

>  <CAS> (320)
1815580-06-3

>  <URL> (320)
http://www.selleck.cn/products/sklb-23bb.html

$$$$

csChFnd80/06272414342D

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M  END
>  <Mol_ID> (321)
6585

>  <Formula> (321)
C25H34CaN3O9PS

>  <MolWeight> (321)
623.668921

>  <Cat> (321)
S6581

>  <Name> (321)
Fosamprenavir calcium salt

>  <Synonyms> (321)
GW433908G

>  <Target> (321)
HIV Protease

>  <Form> (321)
Calcium salt

>  <CAS> (321)
226700-81-8

>  <URL> (321)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/06272414342D

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M  END
>  <Mol_ID> (322)
6602

>  <Formula> (322)
C29H34Cl2N6O3S2

>  <MolWeight> (322)
649.65466

>  <Cat> (322)
S6624

>  <Name> (322)
Avatrombopag

>  <Synonyms> (322)
AKR-501,E5501,YM477

>  <Target> (322)
TpoR

>  <Form> (322)
Free Base

>  <CAS> (322)
570406-98-3

>  <URL> (322)
http://www.selleck.cn/products/avatrombopag.html

$$$$

csChFnd80/06272414342D

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701213-36-7

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http://www.selleck.cn/products/temsavir-bms-626529.html

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Autophagy

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39122-38-8

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http://www.selleck.cn/products/nsc-185058.html

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6650

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C24H18F3N3O3S2

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ML364

>  <Synonyms> (325)
N/A

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DUB

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Free Base

>  <CAS> (325)
1991986-30-1

>  <URL> (325)
http://www.selleck.cn/products/ml364.html

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csChFnd80/06272414342D

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DPP

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150080-09-4

>  <URL> (326)
http://www.selleck.cn/products/talabostat.html

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csChFnd80/06272414342D

 24 25  0  0  0  0  0  0  0  0999 V2000
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>  <MolWeight> (327)
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>  <CAS> (327)
537034-15-4

>  <URL> (327)
http://www.selleck.cn/products/nkl-22.html

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2374313-54-7

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   10.9647    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9646    6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    9.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
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  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
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 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
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 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (329)
6733

>  <Formula> (329)
C17H16BrF4NO2

>  <MolWeight> (329)
422.2120528

>  <Cat> (329)
S8904

>  <Name> (329)
USP25/28 inhibitor AZ1

>  <Synonyms> (329)
N/A

>  <Target> (329)
DUB

>  <Form> (329)
Free Base

>  <CAS> (329)
2165322-94-9

>  <URL> (329)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

$$$$

csChFnd80/06272414342D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (330)
6791

>  <Formula> (330)
C15H14FN3O2

>  <MolWeight> (330)
287.2889632

>  <Cat> (330)
S8962

>  <Name> (330)
BRD3308

>  <Synonyms> (330)
N/A

>  <Target> (330)
HDAC

>  <Form> (330)
Free Base

>  <CAS> (330)
1550053-02-5

>  <URL> (330)
http://www.selleckchem.com/products/brd3308.html

$$$$

csChFnd80/06272414342D

 14 16  0  0  0  0  0  0  0  0999 V2000
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    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    1.2125    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  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  2  0  0  0  0
  2 11  2  0  0  0  0
M  END
>  <Mol_ID> (331)
6838

>  <Formula> (331)
C12H8N2

>  <MolWeight> (331)
180.20532

>  <Cat> (331)
S6830

>  <Name> (331)
o-Phenanthroline

>  <Synonyms> (331)
1,10-Phenanthroline, phen

>  <Target> (331)
MMP

>  <Form> (331)
Free Base

>  <CAS> (331)
66-71-7

>  <URL> (331)
http://www.selleckchem.com/products/o-phenanthroline.html

$$$$

csChFnd80/06272414342D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6997    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 30  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 28  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (332)
6852

>  <Formula> (332)
C26H27N3O2

>  <MolWeight> (332)
413.51148

>  <Cat> (332)
S0118

>  <Name> (332)
SBC-110736

>  <Synonyms> (332)
N/A

>  <Target> (332)
PCSK9

>  <Form> (332)
Free Base

>  <CAS> (332)
1629166-02-4

>  <URL> (332)
http://www.selleckchem.com/products/sbc-1107326.html

$$$$

csChFnd80/06272414342D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   18.1865    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5493    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (333)
6881

>  <Formula> (333)
C16H17F2N3O3S

>  <MolWeight> (333)
369.3862864

>  <Cat> (333)
S0769

>  <Name> (333)
MMP-9-IN-1

>  <Synonyms> (333)
OUN87710

>  <Target> (333)
MMP

>  <Form> (333)
Free Base

>  <CAS> (333)
502887-71-0

>  <URL> (333)
http://www.selleckchem.com/products/mmp-9-in-1.html

$$$$

csChFnd80/06272414342D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (334)
6889

>  <Formula> (334)
C21H22ClNO

>  <MolWeight> (334)
339.85848

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NSC 632839

>  <Synonyms> (334)
N/A

>  <Target> (334)
DUB,SUMO

>  <Form> (334)
Free Base

>  <CAS> (334)
157654-67-6

>  <URL> (334)
http://www.selleckchem.com/products/nsc-632839.html

$$$$

csChFnd80/06272414342D

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 12  8  1  1  0  0  0
  8 20  1  0  0  0  0
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 11 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 21  1  0  0  0  0
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>  <Mol_ID> (335)
6921

>  <Formula> (335)
C22H29N3O7

>  <MolWeight> (335)
447.48156

>  <Cat> (335)
S8892

>  <Name> (335)
JHU395

>  <Synonyms> (335)
N/A

>  <Target> (335)
Glutaminase

>  <Form> (335)
Free Base

>  <CAS> (335)
2079938-92-2

>  <URL> (335)
http://www.selleckchem.com/products/jhu395.html

$$$$

csChFnd80/06272414342D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  2 23  1  0  0  0  0
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 14 18  2  0  0  0  0
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M  END
>  <Mol_ID> (336)
6930

>  <Formula> (336)
C16H10ClF3N2O

>  <MolWeight> (336)
338.7116096

>  <Cat> (336)
S0076

>  <Name> (336)
ABX464

>  <Synonyms> (336)
SPL-464

>  <Target> (336)
HIV

>  <Form> (336)
free base

>  <CAS> (336)
1258453-75-6

>  <URL> (336)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/06272414342D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (337)
6968

>  <Formula> (337)
C17H9NO3

>  <MolWeight> (337)
275.25826

>  <Cat> (337)
S0399

>  <Name> (337)
SJB2-043

>  <Synonyms> (337)
N/A

>  <Target> (337)
DUB

>  <Form> (337)
free base

>  <CAS> (337)
63388-44-3

>  <URL> (337)
http://www.selleckchem.com/products/sjb2-043.html

$$$$

csChFnd80/06272414342D

 34 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (338)
6976

>  <Formula> (338)
C21H30N3NaO8S

>  <MolWeight> (338)
507.53297

>  <Cat> (338)
S0475

>  <Name> (338)
GC376

>  <Synonyms> (338)
N/A

>  <Target> (338)
3C-Like Protease

>  <Form> (338)
free base

>  <CAS> (338)
1416992-39-6

>  <URL> (338)
http://www.selleckchem.com/products/gc376-sodium.html

$$$$

csChFnd80/06272414342D

 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
    2.6998    4.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    7.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    6.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    5.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    5.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    4.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6207    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6307    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5925    1.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5790    0.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7261    4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3055    4.7001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   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> (339)
6983

>  <Formula> (339)
C22H22F3N3O4

>  <MolWeight> (339)
449.4229896

>  <Cat> (339)
S0709

>  <Name> (339)
Tubastatin A TFA

>  <Synonyms> (339)
Tubastatin A trifluoroacetate salt

>  <Target> (339)
Apoptosis related,Autophagy,HDAC

>  <Form> (339)
trifluoroacetate

>  <CAS> (339)
1239262-52-2

>  <URL> (339)
http://www.selleckchem.com/products/tubastatin-a-tfa.html

$$$$

csChFnd80/06272414342D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.7024    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    3.3167    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
    3.5122    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (340)
6986

>  <Formula> (340)
C23H40N2O3

>  <MolWeight> (340)
392.5753

>  <Cat> (340)
S0752

>  <Name> (340)
AUDA

>  <Synonyms> (340)
N/A

>  <Target> (340)
Epoxide Hydrolase,Interleukins,MMP,p38 MAPK,TGF-beta/Smad,TNF-alpha

>  <Form> (340)
free base

>  <CAS> (340)
479413-70-2

>  <URL> (340)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/06272414342D

 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> (341)
7016

>  <Formula> (341)
C7H7NO2

>  <MolWeight> (341)
137.13598

>  <Cat> (341)
S3220

>  <Name> (341)
Trigonelline

>  <Synonyms> (341)
Trigenolline

>  <Target> (341)
Akt,Anti-infection,Microtubule Associated,Phospholipase (e.g. PLA),PI3K

>  <Form> (341)
free base

>  <CAS> (341)
535-83-1

>  <URL> (341)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/06272414342D

 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> (342)
7019

>  <Formula> (342)
C26H34O6

>  <MolWeight> (342)
442.54456

>  <Cat> (342)
S3224

>  <Name> (342)
Cinobufagin

>  <Synonyms> (342)
Cinobufagine

>  <Target> (342)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (342)
free base

>  <CAS> (342)
470-37-1

>  <URL> (342)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/06272414342D

 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> (343)
7026

>  <Formula> (343)
C24H32O4

>  <MolWeight> (343)
384.50848

>  <Cat> (343)
S3238

>  <Name> (343)
Resibufogenin

>  <Synonyms> (343)
Bufogenin, Recibufogenin

>  <Target> (343)
Akt,Apoptosis related,Bcl-2,Caspase,CDK,GSK-3,Mixed Lineage Kinase,PI3K,RIP kinase,ROS,Wnt/beta-catenin

>  <Form> (343)
free base

>  <CAS> (343)
465-39-4

>  <URL> (343)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/06272414342D

 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> (344)
7034

>  <Formula> (344)
C20H23NO4

>  <MolWeight> (344)
341.40092

>  <Cat> (344)
S3249

>  <Name> (344)
Corypalmine

>  <Synonyms> (344)
(R)-(+)-Corypalmine

>  <Target> (344)
PREP

>  <Form> (344)
free base

>  <CAS> (344)
27313-86-6, 13063-54-2

>  <URL> (344)
http://www.selleckchem.com/products/corypalmine.html

$$$$

csChFnd80/06272414342D

 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> (345)
7049

>  <Formula> (345)
C27H30O15

>  <MolWeight> (345)
594.5181

>  <Cat> (345)
S3267

>  <Name> (345)
Kaempferol-3-O-rutinoside

>  <Synonyms> (345)
Nicotiflorin, Nikotoflorin, Kaempferol 3-O-¦Â-rutinoside

>  <Target> (345)
Apoptosis related,Bcl-2,Caspase,JAK,STAT

>  <Form> (345)
free base

>  <CAS> (345)
17650-84-9

>  <URL> (345)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/06272414342D

 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
    7.0352    7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (346)
7050

>  <Formula> (346)
C23H23NO6

>  <MolWeight> (346)
409.43182

>  <Cat> (346)
S3269

>  <Name> (346)
Acetylcorynoline

>  <Synonyms> (346)
N/A

>  <Target> (346)
Anti-infection,Apoptosis related,Proteasome

>  <Form> (346)
free base

>  <CAS> (346)
18797-80-3

>  <URL> (346)
http://www.selleckchem.com/products/acetylcorynoline.html

$$$$

csChFnd80/06272414342D

 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> (347)
7056

>  <Formula> (347)
C12H16O4

>  <MolWeight> (347)
224.25304

>  <Cat> (347)
S3275

>  <Name> (347)
Senkyunolide I

>  <Synonyms> (347)
SEI, SENI

>  <Target> (347)
Apoptosis related,Bcl-2,Caspase,ERK,Nrf2

>  <Form> (347)
free base

>  <CAS> (347)
94596-28-8

>  <URL> (347)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/06272414342D

 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
    4.8371    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496   10.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620   12.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496   13.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620   15.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496   14.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   15.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   16.0806    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
    8.4702    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.8267    5.9231    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
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 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 12  1  0  0  0  0
 18 22  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 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> (348)
7066

>  <Formula> (348)
C36H58O10

>  <MolWeight> (348)
650.83972

>  <Cat> (348)
S3287

>  <Name> (348)
Rosamultin

>  <Synonyms> (348)
N/A

>  <Target> (348)
Apoptosis related,HIV Protease

>  <Form> (348)
free base

>  <CAS> (348)
88515-58-6

>  <URL> (348)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/06272414342D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6499    7.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    4.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096    6.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6499    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2243    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    8.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    9.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    7.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    8.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    4.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  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> (349)
7100

>  <Formula> (349)
C20H20N2O

>  <MolWeight> (349)
304.3856

>  <Cat> (349)
S6845

>  <Name> (349)
GRL0617

>  <Synonyms> (349)
N/A

>  <Target> (349)
DUB,SARS-CoV

>  <Form> (349)
free base

>  <CAS> (349)
1093070-16-6

>  <URL> (349)
http://www.selleckchem.com/products/grl0617.html

$$$$

csChFnd80/06272414342D

 37 39  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
    3.6331    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
    6.0538    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   13.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    0.7559    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
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 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> (350)
7103

>  <Formula> (350)
C28H23Cl5N2O2

>  <MolWeight> (350)
596.75942

>  <Cat> (350)
S6851

>  <Name> (350)
RA-190

>  <Synonyms> (350)
N/A

>  <Target> (350)
Autophagy,p53,Proteasome

>  <Form> (350)
free base

>  <CAS> (350)
1617495-03-0

>  <URL> (350)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/06272414342D

 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
    6.0714    6.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    4.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    6.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    4.9157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7033    4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    4.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2857    7.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    4.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3316    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7601    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    4.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 14 18  1  0  0  0  0
 17 19  1  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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <Mol_ID> (351)
7129

>  <Formula> (351)
C22H26N2O4

>  <MolWeight> (351)
382.45284

>  <Cat> (351)
S7394

>  <Name> (351)
MDL-28170

>  <Synonyms> (351)
Calpain Inhibitor III

>  <Target> (351)
Cysteine Protease

>  <Form> (351)
free base

>  <CAS> (351)
88191-84-8

>  <URL> (351)
http://www.selleckchem.com/products/mdl-28170.html

$$$$

csChFnd80/06272414342D

 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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    3.6405    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7064    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8005    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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> (352)
7137

>  <Formula> (352)
C6H9N3O3

>  <MolWeight> (352)
171.15396

>  <Cat> (352)
S8620

>  <Name> (352)
6-Diazo-5-oxo-L-norleucine

>  <Synonyms> (352)
Diazooxonorleucine, 6-Diazo-5-oxo-L-nor-Leucine, L-6-Diazo-5-oxonorleucine, DON

>  <Target> (352)
Glutaminase

>  <Form> (352)
free base

>  <CAS> (352)
157-03-9

>  <URL> (352)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/06272414342D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    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
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   13.3368    3.5000    0.0000 C   0  0  0  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
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    1.4000    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
  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  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
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 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (353)
7140

>  <Formula> (353)
C18H18F2N2O4

>  <MolWeight> (353)
364.3433264

>  <Cat> (353)
S8824

>  <Name> (353)
EMD638683

>  <Synonyms> (353)
N/A

>  <Target> (353)
SGK

>  <Form> (353)
free base

>  <CAS> (353)
1181770-72-8

>  <URL> (353)
http://www.selleckchem.com/products/emd638683.html

$$$$

csChFnd80/06272414342D

 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> (354)
7167

>  <Formula> (354)
C15H12O3

>  <MolWeight> (354)
240.25398

>  <Cat> (354)
S9634

>  <Name> (354)
Phenoxodiol (Haginin E)

>  <Synonyms> (354)
Idronoxil, Dehydroequol, NV 06, PXD

>  <Target> (354)
Apoptosis related,Caspase,IAP,Topoisomerase

>  <Form> (354)
free base

>  <CAS> (354)
81267-65-4

>  <URL> (354)
http://www.selleckchem.com/products/phenoxodiol.html

$$$$

csChFnd80/06272414342D

 80 89  0  0  0  0  0  0  0  0999 V2000
   12.3829   14.5583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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
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M  END
>  <Mol_ID> (355)
7169

>  <Formula> (355)
C57H65F5N10O8

>  <MolWeight> (355)
1113.180216

>  <Cat> (355)
S9641

>  <Name> (355)
Pibrentasvir (ABT-530)

>  <Synonyms> (355)
N/A

>  <Target> (355)
HCV Protease

>  <Form> (355)
free base

>  <CAS> (355)
1353900-92-1

>  <URL> (355)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$

csChFnd80/06272414342D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1 11  2  0  0  0  0
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (356)
7191

>  <Formula> (356)
C22H22N2O2

>  <MolWeight> (356)
346.42228

>  <Cat> (356)
S0515

>  <Name> (356)
PLpro inhibitor

>  <Synonyms> (356)
N/A

>  <Target> (356)
DUB,SARS-CoV

>  <Form> (356)
Free Base

>  <CAS> (356)
1093070-14-4

>  <URL> (356)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/06272414342D

 69 76  0  0  0  0  0  0  0  0999 V2000
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  1 62  1  0  0  0  0
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  1 63  1  0  0  0  0
 28 29  1  0  0  0  0
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  1  2  1  0  0  0  0
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 61 66  1  0  0  0  0
  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (357)
7235

>  <Formula> (357)
C47H76O16

>  <MolWeight> (357)
897.09674

>  <Cat> (357)
S9262

>  <Name> (357)
Raddeanin A

>  <Synonyms> (357)
Raddeanin R3, NSC382873

>  <Target> (357)
HDAC

>  <Form> (357)
Free Base

>  <CAS> (357)
89412-79-3

>  <URL> (357)
https://www.selleckchem.com/products/raddeanin-a.html

$$$$

csChFnd80/06272414342D

 38 42  0  0  0  0  0  0  0  0999 V2000
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   11.0654    5.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977    3.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3130    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 26  6  1  0  0  0  0
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 18  9  1  0  0  0  0
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  5 38  1  6  0  0  0
M  END
>  <Mol_ID> (358)
7249

>  <Formula> (358)
C30H48O6

>  <MolWeight> (358)
504.69852

>  <Cat> (358)
S9386

>  <Name> (358)
Polygalacic acid

>  <Synonyms> (358)
N/A

>  <Target> (358)
COX,MMP

>  <Form> (358)
Free Base

>  <CAS> (358)
22338-71-2

>  <URL> (358)
https://www.selleckchem.com/products/polygalacic-acid.html

$$$$

csChFnd80/06272414342D

 78 87  0  0  0  0  0  0  0  0999 V2000
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    9.6968    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (359)
7253

>  <Formula> (359)
C50H83NO21

>  <MolWeight> (359)
1034.18812

>  <Cat> (359)
S9444

>  <Name> (359)
Tomatine

>  <Synonyms> (359)
Lycopersicin

>  <Target> (359)
Fungal

>  <Form> (359)
Free Base

>  <CAS> (359)
17406-45-0

>  <URL> (359)
https://www.selleckchem.com/products/tomatine.html

$$$$

csChFnd80/06272414342D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (360)
7301

>  <Formula> (360)
C24H21N3O6S

>  <MolWeight> (360)
479.50504

>  <Cat> (360)
S0341

>  <Name> (360)
T-26c

>  <Synonyms> (360)
N/A

>  <Target> (360)
MMP

>  <Form> (360)
Free Base

>  <CAS> (360)
869296-13-9

>  <URL> (360)
https://www.selleckchem.com/products/t-26c.html

$$$$

csChFnd80/06272414342D

 22 25  0  0  0  0  0  0  0  0999 V2000
    8.7886    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0918    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    5.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339    4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.2052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6293    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584    7.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    8.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    8.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (361)
7303

>  <Formula> (361)
C16H11N3O3

>  <MolWeight> (361)
293.27684

>  <Cat> (361)
S0354

>  <Name> (361)
Alsterpaullone

>  <Synonyms> (361)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (361)
Apoptosis related,Caspase,CDK,GSK-3

>  <Form> (361)
Free Base

>  <CAS> (361)
237430-03-4

>  <URL> (361)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/06272414342D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.9265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493    7.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    6.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    5.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8458    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    6.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    7.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    5.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    3.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    0.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3300    2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1185    3.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7531    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    0.6104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    3.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7549    2.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5250    1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    4.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 23 26  2  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 14 21  1  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (362)
7304

>  <Formula> (362)
C22H26N4O3

>  <MolWeight> (362)
394.46684

>  <Cat> (362)
S0359

>  <Name> (362)
T863 (DGAT-3)

>  <Synonyms> (362)
N/A

>  <Target> (362)
Acyltransferase,Transferase

>  <Form> (362)
Free Base

>  <CAS> (362)
701232-20-4

>  <URL> (362)
https://www.selleckchem.com/products/dgat-3.html

$$$$

csChFnd80/06272414342D

 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> (363)
7342

>  <Formula> (363)
C19H15N3O5

>  <MolWeight> (363)
365.3395

>  <Cat> (363)
S0884

>  <Name> (363)
RA-9

>  <Synonyms> (363)
N/A

>  <Target> (363)
Apoptosis related,DUB

>  <Form> (363)
Free Base

>  <CAS> (363)
919091-63-7

>  <URL> (363)
https://www.selleckchem.com/products/ra-9.html

$$$$

csChFnd80/06272414342D

 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> (364)
7344

>  <Formula> (364)
C18H16O5

>  <MolWeight> (364)
312.31664

>  <Cat> (364)
S0913

>  <Name> (364)
4',5,7-Trimethoxyflavone

>  <Synonyms> (364)
5,?7,?4'-?Trimethoxyflavone, TMF

>  <Target> (364)
Apoptosis related,Caspase,PARP

>  <Form> (364)
Free Base

>  <CAS> (364)
5631-70-9

>  <URL> (364)
https://www.selleckchem.com/products/4-5-7-trimethoxyflavone.html

$$$$

csChFnd80/06272414342D

 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> (365)
7354

>  <Formula> (365)
C22H33N3O4

>  <MolWeight> (365)
403.51512

>  <Cat> (365)
S1313

>  <Name> (365)
GSK3117391

>  <Synonyms> (365)
GSK3117391A, HDAC-IN-3

>  <Target> (365)
HDAC

>  <Form> (365)
Free Base

>  <CAS> (365)
1018673-42-1

>  <URL> (365)
https://www.selleckchem.com/products/gsk3117391.html

$$$$

csChFnd80/06272414342D

 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> (366)
7389

>  <Formula> (366)
C13H20O3

>  <MolWeight> (366)
224.2961

>  <Cat> (366)
S3088

>  <Name> (366)
(¡À)-Methyl Jasmonate

>  <Synonyms> (366)
MeJA, Methyl jasmonate, Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate

>  <Target> (366)
Caspase

>  <Form> (366)
Free Base

>  <CAS> (366)
39924-52-2

>  <URL> (366)
https://www.selleckchem.com/products/methyl-jasmonate.html

$$$$

csChFnd80/06272414342D

 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
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    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> (367)
7445

>  <Formula> (367)
C6H16K2O24P6

>  <MolWeight> (367)
736.216006

>  <Cat> (367)
S3326

>  <Name> (367)
Phytic acid dipotassium salt

>  <Synonyms> (367)
Phytic acid potassium, IP6 (PS)

>  <Target> (367)
BACE

>  <Form> (367)
Dipotassium salt

>  <CAS> (367)
129832-03-7

>  <URL> (367)
https://www.selleckchem.com/products/phytic-acid-dipotassium-salt.html

$$$$

csChFnd80/06272414342D

 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
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  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> (368)
7547

>  <Formula> (368)
C18H26ClN3

>  <MolWeight> (368)
319.87214

>  <Cat> (368)
S6999

>  <Name> (368)
Chloroquine (NSC-187208)

>  <Synonyms> (368)
Aralen, CHQ, CQ

>  <Target> (368)
Autophagy,COVID-19,HIV Protease,TLR

>  <Form> (368)
Free Base

>  <CAS> (368)
54-05-7

>  <URL> (368)
http://www.selleckchem.com/products/chloroquine.html

$$$$

csChFnd80/06272414342D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.1792   14.5497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    1.2984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    8.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    6.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4793    1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    9.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   12.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0793    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2793   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 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> (369)
7608

>  <Formula> (369)
C24H30ClN7O4S

>  <MolWeight> (369)
548.0575

>  <Cat> (369)
S4429

>  <Name> (369)
Edoxaban

>  <Synonyms> (369)
DU-176b, Savaysa

>  <Target> (369)
Factor Xa

>  <Form> (369)
Free Base

>  <CAS> (369)
480449-70-5

>  <URL> (369)
https://www.selleckchem.com/products/edoxaban-du-176b.html

$$$$

csChFnd80/06272414342D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    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> (370)
7629

>  <Formula> (370)
C12H18N6O3

>  <MolWeight> (370)
294.30972

>  <Cat> (370)
S9631

>  <Name> (370)
Puromycin aminonucleoside

>  <Synonyms> (370)
NSC 3056, PAN, Stylomycin aminonucleoside, ARDMA, SAN

>  <Target> (370)
Aminopeptidase,Apoptosis related,DPP

>  <Form> (370)
Free Base

>  <CAS> (370)
58-60-6

>  <URL> (370)
http://www.selleckchem.com/products/puromycin-aminonucleoside.html

$$$$

csChFnd80/06272414342D

 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
    3.7171    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3139    8.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 27  1  0  0  0  0
  3 27  2  0  0  0  0
  4 29  2  0  0  0  0
  5 31  2  0  0  0  0
  6 35  2  0  0  0  0
  7 39  1  0  0  0  0
  8 38  2  0  0  0  0
  9 39  2  0  0  0  0
 10 41  2  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 26 12  1  1  0  0  0
 12 29  1  0  0  0  0
 30 13  1  1  0  0  0
 13 35  1  0  0  0  0
 14 31  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 33 16  1  6  0  0  0
 16 41  1  0  0  0  0
 17 40  1  0  0  0  0
 17 43  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (371)
7658

>  <Formula> (371)
C23H38N10O10

>  <MolWeight> (371)
614.60882

>  <Cat> (371)
S4513

>  <Name> (371)
RGD peptide (GRGDNP)

>  <Synonyms> (371)
N/A

>  <Target> (371)
Apoptosis related,Caspase,Integrin

>  <Form> (371)
Free Base

>  <CAS> (371)
114681-65-1

>  <URL> (371)
http://www.selleckchem.com/products/rgd-peptide-grgdnp-.html

$$$$

csChFnd80/06272414342D

 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
    2.4249    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9489   15.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1613   18.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2492   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3115   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   14.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   19.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0368   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5240   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.8498   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 13 24  1  0  0  0  0
 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
 19 29  1  0  0  0  0
 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> (372)
7673

>  <Formula> (372)
C57H104O6

>  <MolWeight> (372)
885.43206

>  <Cat> (372)
S3590

>  <Name> (372)
Triolein

>  <Synonyms> (372)
N/A

>  <Target> (372)
Interleukins,MMP,ROS

>  <Form> (372)
Free Base

>  <CAS> (372)
122-32-7

>  <URL> (372)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/06272414342D

 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
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M  END
>  <Mol_ID> (373)
7675

>  <Formula> (373)
C20H23BCl2N2O9

>  <MolWeight> (373)
517.12162

>  <Cat> (373)
S4432

>  <Name> (373)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (373)
Ninlaro

>  <Target> (373)
Proteasome

>  <Form> (373)
Free Base

>  <CAS> (373)
1239908-20-3

>  <URL> (373)
http://www.selleckchem.com/products/ixazomib-citrate.html

$$$$

csChFnd80/06272414342D

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M  END
>  <Mol_ID> (374)
7696

>  <Formula> (374)
C29H42N2O3S

>  <MolWeight> (374)
498.72038

>  <Cat> (374)
S0820

>  <Name> (374)
RP-64477

>  <Synonyms> (374)
N/A

>  <Target> (374)
Acyltransferase

>  <Form> (374)
Free Base

>  <CAS> (374)
135239-65-5

>  <URL> (374)
http://www.selleckchem.com/products/rp-64477.html

$$$$

csChFnd80/06272414342D

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M  END
>  <Mol_ID> (375)
7699

>  <Formula> (375)
C48H56CaN2O10

>  <MolWeight> (375)
861.04364

>  <Cat> (375)
S4426

>  <Name> (375)
Sacubitril hemicalcium salt

>  <Synonyms> (375)
AHU-377 hemicalcium salt

>  <Target> (375)
Neprilysin

>  <Form> (375)
Hemicalcium salt

>  <CAS> (375)
1369773-39-6

>  <URL> (375)
http://www.selleckchem.com/products/sacubitril-hemicalcium-salt.html

$$$$

csChFnd80/06272414342D

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  2 24  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  2  0  0  0  0
  6 17  2  0  0  0  0
  6 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  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
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (376)
7702

>  <Formula> (376)
C17H19FN4O2

>  <MolWeight> (376)
330.3567632

>  <Cat> (376)
S0864

>  <Name> (376)
ACY-775

>  <Synonyms> (376)
N/A

>  <Target> (376)
HDAC

>  <Form> (376)
Free Base

>  <CAS> (376)
1375466-18-4

>  <URL> (376)
http://www.selleckchem.com/products/acy-775.html

$$$$

csChFnd80/06272414342D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    7.2747    4.9000    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
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    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  7  6  1  1  0  0  0
  6 14  1  0  0  0  0
  7  8  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  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (377)
7719

>  <Formula> (377)
C22H25NO5

>  <MolWeight> (377)
383.4376

>  <Cat> (377)
S3388

>  <Name> (377)
Sacubitrilat

>  <Synonyms> (377)
Sac, LBQ-657

>  <Target> (377)
Neprilysin

>  <Form> (377)
Free Base

>  <CAS> (377)
149709-44-4

>  <URL> (377)
http://www.selleckchem.com/products/sacubitrilat.html

$$$$

csChFnd80/06272414342D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    9.3143    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6493    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9515    3.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9188    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5838    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4833    4.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6957    5.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4218    3.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6469    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8387    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (378)
7730

>  <Formula> (378)
C25H27N5

>  <MolWeight> (378)
397.51538

>  <Cat> (378)
S9678

>  <Name> (378)
AT-56

>  <Synonyms> (378)
N/A

>  <Target> (378)
PGDS

>  <Form> (378)
Free Base

>  <CAS> (378)
162640-98-4

>  <URL> (378)
http://www.selleckchem.com/products/at-56.html

$$$$

csChFnd80/06272414342D

 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
    4.8497    0.7000    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
    6.0622    0.0000    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    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> (379)
7741

>  <Formula> (379)
C10H12O2

>  <MolWeight> (379)
164.20108

>  <Cat> (379)
S3592

>  <Name> (379)
4-Phenylbutyric acid (4-PBA)

>  <Synonyms> (379)
Benzenebutyric acid

>  <Target> (379)
Autophagy,HDAC

>  <Form> (379)
Free Base

>  <CAS> (379)
1821-12-1

>  <URL> (379)
http://www.selleckchem.com/products/4-phenylbutyric-acid-4-pba-.html

$$$$

csChFnd80/06272414342D

 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
    7.2578    7.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.0991    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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 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> (380)
7768

>  <Formula> (380)
C17H19N3O7S

>  <MolWeight> (380)
409.41366

>  <Cat> (380)
S3511

>  <Name> (380)
FOY251

>  <Synonyms> (380)
N/A

>  <Target> (380)
COVID-19,Serine Protease

>  <Form> (380)
Free Base

>  <CAS> (380)
71079-09-9

>  <URL> (380)
http://www.selleckchem.com/products/foy251.html

$$$$

csChFnd80/06272414342D

 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
    9.8118    8.5837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8118    6.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7571    0.0000 N   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
    8.4871    6.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0288    7.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    8.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6288    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (381)
7781

>  <Formula> (381)
C35H45N7O8S

>  <MolWeight> (381)
723.8389

>  <Cat> (381)
S5960

>  <Name> (381)
Dabigatran etexilate mesylate

>  <Synonyms> (381)
Pradaxa, BIBR 1048MS, Dabigatran etexilate methanesulfonate

>  <Target> (381)
Thrombin

>  <Form> (381)
Mesylate

>  <CAS> (381)
872728-81-9

>  <URL> (381)
http://www.selleckchem.com/products/dabigatran-etexilate-mesylate.html

$$$$

csChFnd80/06272414342D

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>  <Mol_ID> (382)
7919

>  <Formula> (382)
C25H28ClN3O

>  <MolWeight> (382)
421.96232

>  <Cat> (382)
S6883

>  <Name> (382)
HBX 19818

>  <Synonyms> (382)
N/A

>  <Target> (382)
DUB

>  <Form> (382)
Free Base

>  <CAS> (382)
1426944-49-1

>  <URL> (382)
http://www.selleckchem.com/products/hbx-19818.html

$$$$

csChFnd80/06272414342D

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7967

>  <Formula> (383)
C17H20N2O5S

>  <MolWeight> (383)
364.4161

>  <Cat> (383)
S9909

>  <Name> (383)
ARP 100

>  <Synonyms> (383)
MMP-2 Inhibitor III, Compound 10a

>  <Target> (383)
MMP

>  <Form> (383)
Free Base

>  <CAS> (383)
704888-90-4

>  <URL> (383)
http://www.selleckchem.com/products/arp-100.html

$$$$

csChFnd80/06272414342D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (384)
8062

>  <Formula> (384)
C19H23ClN2O

>  <MolWeight> (384)
330.85172

>  <Cat> (384)
S6943

>  <Name> (384)
IU1-47

>  <Synonyms> (384)
N/A

>  <Target> (384)
DUB

>  <Form> (384)
Free Base

>  <CAS> (384)
670270-31-2

>  <URL> (384)
http://www.selleckchem.com/products/iu1-47.html

$$$$

csChFnd80/06272414342D

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M  END
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8072

>  <Formula> (385)
C38H50N6O5

>  <MolWeight> (385)
670.8408

>  <Cat> (385)
S9625

>  <Name> (385)
Saquinavir (Ro 31-8959)

>  <Synonyms> (385)
Ro 31-8959,SAQ

>  <Target> (385)
HIV Protease

>  <Form> (385)
Free Base

>  <CAS> (385)
127779-20-8

>  <URL> (385)
http://www.selleckchem.com/products/saquinavir.html

$$$$

csChFnd80/06272414342D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  4  6  1  0  0  0  0
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>  <Mol_ID> (386)
8080

>  <Formula> (386)
C20H11F6N5O2

>  <MolWeight> (386)
467.3240592

>  <Cat> (386)
S9896

>  <Name> (386)
JNJ-67856633

>  <Synonyms> (386)
JNJ-6633

>  <Target> (386)
MALT

>  <Form> (386)
Free Base

>  <CAS> (386)
2230273-76-2

>  <URL> (386)
http://www.selleckchem.com/products/jnj-67856633.html

$$$$

csChFnd80/06272414342D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  6  9  1  0  0  0  0
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M  END
>  <Mol_ID> (387)
8107

>  <Formula> (387)
C17H22N2O3

>  <MolWeight> (387)
302.36818

>  <Cat> (387)
E0073

>  <Name> (387)
CL-82198

>  <Synonyms> (387)
N/A

>  <Target> (387)
MMP

>  <Form> (387)
Free Base

>  <CAS> (387)
307002-71-7

>  <URL> (387)
http://www.selleckchem.com/products/cl-82198.html

$$$$

csChFnd80/06272414342D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 32  7  1  0  0  0  0
 28 26  1  0  0  0  0
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 20  4  1  0  0  0  0
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 24  9  1  0  0  0  0
 25  7  1  0  0  0  0
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 31 14  1  0  0  0  0
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 17  7  1  0  0  0  0
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 15 26  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> (388)
8116

>  <Formula> (388)
C18H19F8N5O2

>  <MolWeight> (388)
489.3629856

>  <Cat> (388)
E0122

>  <Name> (388)
Gemigliptin

>  <Synonyms> (388)
Zemiglo, LC15-0444

>  <Target> (388)
DPP

>  <Form> (388)
Free Base

>  <CAS> (388)
911637-19-9

>  <URL> (388)
http://www.selleckchem.com/products/gemigliptin.html

$$$$

csChFnd80/06272414342D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (389)
8168

>  <Formula> (389)
C19H12N2O8

>  <MolWeight> (389)
396.30718

>  <Cat> (389)
E0079

>  <Name> (389)
Compound W

>  <Synonyms> (389)
3,5-Bis(4-nitrophenoxy)benzoic acid

>  <Target> (389)
Secretase

>  <Form> (389)
free base

>  <CAS> (389)
173550-33-9

>  <URL> (389)
http://www.selleckchem.com/products/compound-w.html

$$$$

csChFnd80/06272414342D

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M  END
>  <Mol_ID> (390)
8228

>  <Formula> (390)
C50H57NO17

>  <MolWeight> (390)
943.98408

>  <Cat> (390)
S0563

>  <Name> (390)
10-Deacetyl-7-xylosyl paclitaxel

>  <Synonyms> (390)
10-Deacetyl-7-xylosyltaxol, 7-xylosyl-10-deacetylpaclitaxel

>  <Target> (390)
Bcl-2,Caspase

>  <Form> (390)
free base

>  <CAS> (390)
90332-63-1

>  <URL> (390)
http://www.selleckchem.com/products/10-deacetyl-7-xylosyl-paclitaxel.html

$$$$

csChFnd80/06272414342D

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M  END
>  <Mol_ID> (391)
8321

>  <Formula> (391)
C10H12N4O2

>  <MolWeight> (391)
220.22788

>  <Cat> (391)
E0363

>  <Name> (391)
Compound 11

>  <Target> (391)
Secretase

>  <Form> (391)
free base

>  <CAS> (391)
842964-18-5

>  <URL> (391)
http://www.selleckchem.com/products/compound-11.html

$$$$

csChFnd80/06272414342D

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8424

>  <Formula> (392)
C23H25N3O4S2

>  <MolWeight> (392)
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>  <Cat> (392)
E0808

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BI-6C9

>  <Target> (392)
Apoptosis related

>  <Form> (392)
free base

>  <CAS> (392)
791835-21-7

>  <URL> (392)
http://www.selleckchem.com/products/bl-6C9.html

$$$$

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M  END
>  <Mol_ID> (393)
8455

>  <Formula> (393)
C32H47N5O6S

>  <MolWeight> (393)
629.81048

>  <Cat> (393)
E1014

>  <Name> (393)
Upamostat (WX-671)

>  <Synonyms> (393)
WX-671

>  <Target> (393)
Serine Protease

>  <Form> (393)
free base

>  <CAS> (393)
590368-25-5

>  <URL> (393)
http://www.selleckchem.com/products/upamostat-wx-671.html

$$$$

csChFnd80/06272414342D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5536    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.7904    4.5590    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
  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
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 13  9  1  0  0  0  0
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  6 15  1  6  0  0  0
 10 16  1  1  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (394)
8478

>  <Formula> (394)
C13H24N2O4

>  <MolWeight> (394)
272.34066

>  <Cat> (394)
E1138

>  <Name> (394)
CQ31

>  <Target> (394)
HIV

>  <Form> (394)
free base

>  <URL> (394)
http://www.selleckchem.com/products/cq31.html

$$$$

csChFnd80/06272414342D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (395)
8484

>  <Formula> (395)
C15H12ClN3O

>  <MolWeight> (395)
285.72828

>  <Cat> (395)
E1150

>  <Name> (395)
SIRT7 inhibitor 97491

>  <Target> (395)
Sirtuin

>  <Form> (395)
free base

>  <CAS> (395)
1807758-81-1

>  <URL> (395)
http://www.selleckchem.com/products/sirt7-inhibitor-97491.html

$$$$

csChFnd80/06272414342D

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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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 26  8  1  1  0  0  0
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 12 14  1  0  0  0  0
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 20 21  1  0  0  0  0
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>  <Mol_ID> (396)
8513

>  <Formula> (396)
C22H30O8

>  <MolWeight> (396)
422.4688

>  <Cat> (396)
E2354

>  <Name> (396)
Valepotriate

>  <Target> (396)
Bcl-2,Caspase,Decarboxylase,GABA Receptor

>  <Form> (396)
free base

>  <CAS> (396)
18296-44-1

>  <URL> (396)
http://www.selleckchem.com/products/valepotriate.html

$$$$

csChFnd80/06272414342D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.1098    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    6.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4413    4.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    7.4353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4873    6.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    8.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    7.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    9.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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
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    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
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    2.2157    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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> (397)
8602

>  <Formula> (397)
C17H31N3O4

>  <MolWeight> (397)
341.44574

>  <Cat> (397)
P1134

>  <Name> (397)
diprotin A

>  <Synonyms> (397)
Ile-Pro-Ile

>  <Target> (397)
DPP

>  <Form> (397)
Diacetate

>  <CAS> (397)
90614-48-5

>  <URL> (397)
http://www.selleckchem.com/products/diprotin-a.html

$$$$

csChFnd80/06272414342D

 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
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   10.7563    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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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
  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> (398)
8678

>  <Formula> (398)
C27H43NO2

>  <MolWeight> (398)
413.63582

>  <Cat> (398)
S3309

>  <Name> (398)
Solasodine

>  <Synonyms> (398)
Purapuridine, Solancarpidine, Solasodin, Salasodine, Salasdine

>  <Target> (398)
Akt,MicroRNA,MMP,PI3K

>  <Form> (398)
free base

>  <CAS> (398)
126-17-0

>  <URL> (398)
http://www.selleckchem.com/products/solasodine.html

$$$$

csChFnd80/06272414342D

 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
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    3.6374    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
    1.2126   11.2002    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
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    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> (399)
8755

>  <Formula> (399)
C22H20F2N2O4

>  <MolWeight> (399)
414.4020064

>  <Cat> (399)
S0479

>  <Name> (399)
ZK824859

>  <Synonyms> (399)
N/A

>  <Target> (399)
Serine Protease

>  <Form> (399)
Free base

>  <CAS> (399)
2254001-81-3

>  <URL> (399)
http://www.selleckchem.com/products/zk824859.html

$$$$

csChFnd80/06272414342D

 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
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  1  0  0  0
  7 13  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 11  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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 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> (400)
8774

>  <Formula> (400)
C21H30N2O6

>  <MolWeight> (400)
406.4727

>  <Cat> (400)
S1522

>  <Name> (400)
Tosedostat (CHR2797)

>  <Target> (400)
Aminopeptidase

>  <Form> (400)
Free base

>  <CAS> (400)
238750-77-1

>  <URL> (400)
http://www.selleckchem.com/products/CHR-2797(Tosedostat).html

$$$$

csChFnd80/06272414342D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    2.3422    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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8775

>  <Formula> (401)
C22H20F5N3O3

>  <MolWeight> (401)
469.404516

>  <Cat> (401)
S1575

>  <Name> (401)
RO4929097

>  <Synonyms> (401)
RG-4733

>  <Target> (401)
Beta Amyloid,Notch,Secretase

>  <Form> (401)
Free base

>  <CAS> (401)
847925-91-1

>  <URL> (401)
http://www.selleckchem.com/products/RO4929097.html

$$$$

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M  END
>  <Mol_ID> (402)
8790

>  <Formula> (402)
C25H14F7N5

>  <MolWeight> (402)
517.4009824

>  <Cat> (402)
S3395

>  <Name> (402)
Tegobuvir

>  <Synonyms> (402)
TGV, GS 333126, GS-9190

>  <Target> (402)
HCV Protease

>  <Form> (402)
Free base

>  <CAS> (402)
1000787-75-6

>  <URL> (402)
http://www.selleckchem.com/products/tegobuvir.html

$$$$

csChFnd80/06272414342D

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  8 13  2  0  0  0  0
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M  END
>  <Mol_ID> (403)
8837

>  <Formula> (403)
C20H20N4O2

>  <MolWeight> (403)
348.3984

>  <Cat> (403)
S6933

>  <Name> (403)
GEN-6776

>  <Synonyms> (403)
N/A

>  <Target> (403)
DUB

>  <Form> (403)
Free base

>  <CAS> (403)
2009273-71-4

>  <URL> (403)
http://www.selleckchem.com/products/gen-6776.html

$$$$

csChFnd80/06272414342D

 33 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (404)
8843

>  <Formula> (404)
C22H30FN3O7

>  <MolWeight> (404)
467.4879032

>  <Cat> (404)
S7023

>  <Name> (404)
Z-VAD-FMK

>  <Synonyms> (404)
Z-VAD(OMe)-FMK

>  <Target> (404)
Caspase

>  <Form> (404)
Free base

>  <CAS> (404)
187389-52-2

>  <URL> (404)
http://www.selleckchem.com/products/z-vad-fmk.html

$$$$

csChFnd80/06272414342D

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>  <Mol_ID> (405)
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>  <Formula> (405)
C19H18F3N5O2S

>  <MolWeight> (405)
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>  <Cat> (405)
S8600

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>  <Synonyms> (405)
E2609

>  <Target> (405)
BACE

>  <Form> (405)
Free base

>  <CAS> (405)
1388651-30-6

>  <URL> (405)
http://www.selleckchem.com/products/elenbecestat.html

$$$$

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>  <Mol_ID> (406)
8890

>  <Formula> (406)
C29H27NO8

>  <MolWeight> (406)
517.52658

>  <Cat> (406)
S8966

>  <Name> (406)
T-5224

>  <Synonyms> (406)
N/A

>  <Target> (406)
Interleukins,MMP

>  <Form> (406)
Free base

>  <CAS> (406)
530141-72-1

>  <URL> (406)
http://www.selleckchem.com/products/t-5224.html

$$$$

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>  <Mol_ID> (407)
8891

>  <Formula> (407)
C47H57ClN8O5

>  <MolWeight> (407)
849.45908

>  <Cat> (407)
S8967

>  <Name> (407)
XL177A

>  <Synonyms> (407)
N/A

>  <Target> (407)
DUB

>  <Form> (407)
Free base

>  <CAS> (407)
2417089-74-6

>  <URL> (407)
http://www.selleckchem.com/products/xl177a.html

$$$$

csChFnd80/06272414342D

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   12.3243    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243    5.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0243    4.7163    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  1  0  0  0
  2 31  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  6  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
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 13 17  1  0  0  0  0
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 18 20  2  0  0  0  0
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 22 24  1  0  0  0  0
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 23 26  1  0  0  0  0
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 26 29  2  0  0  0  0
 30 36  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 17 37  1  6  0  0  0
M  END
>  <Mol_ID> (408)
8909

>  <Formula> (408)
C24H33ClN4O8

>  <MolWeight> (408)
540.99382

>  <Cat> (408)
S9727

>  <Name> (408)
Ac-YVAD-cmk

>  <Synonyms> (408)
Caspase-1 Inhibitor II

>  <Target> (408)
Interleukins

>  <Form> (408)
Free base

>  <CAS> (408)
178603-78-6

>  <URL> (408)
http://www.selleckchem.com/products/ac-yvad-cmk.html

$$$$

csChFnd80/06272414342D

 39 39  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    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
   16.9741    2.1000    0.0000 O   0  0  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
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   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 21  3  1  6  0  0  0
  4 23  2  0  0  0  0
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  7 31  2  0  0  0  0
  8 35  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 11  1  1  0  0  0
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 22 13  1  0  0  0  0
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 29 35  1  0  0  0  0
 30 34  1  0  0  0  0
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 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (409)
8910

>  <Formula> (409)
C26H37ClN4O8

>  <MolWeight> (409)
569.04698

>  <Cat> (409)
S9817

>  <Name> (409)
Ac-FLTD-CMK

>  <Synonyms> (409)
N/A

>  <Target> (409)
Caspase,Pyroptosis

>  <Form> (409)
Free base

>  <CAS> (409)
2376255-48-8

>  <URL> (409)
http://www.selleckchem.com/products/ac-fltd-cmk.html

$$$$

csChFnd80/06272414342D

 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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  8  9  2  0  0  0  0
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 10 28  1  0  0  0  0
 10 32  2  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 20  2  0  0  0  0
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 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (410)
8931

>  <Formula> (410)
C22H21Cl2N7O

>  <MolWeight> (410)
470.35444

>  <Cat> (410)
E0116

>  <Name> (410)
PF-06446846 hydrochloride

>  <Synonyms> (410)
PF846

>  <Target> (410)
PCSK9

>  <Form> (410)
Hydrochloride

>  <CAS> (410)
1632250-50-0

>  <URL> (410)
http://www.selleckchem.com/products/pf-06446846-hydrochloride.html

$$$$

csChFnd80/06272414342D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (411)
8965

>  <Formula> (411)
C30H37N3O4S

>  <MolWeight> (411)
535.69748

>  <Cat> (411)
E1098

>  <Name> (411)
MF-094

>  <Target> (411)
DUB

>  <Form> (411)
Free base

>  <CAS> (411)
2241025-68-1

>  <URL> (411)
http://www.selleckchem.com/products/mf-094.html

$$$$

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M  CFW  50 BOND_GSTEREO 4
M  END
>  <Mol_ID> (412)
9037

>  <Formula> (412)
C31H43N3Na10O49S8

>  <MolWeight> (412)
1728.08152

>  <Cat> (412)
S3736

>  <Name> (412)
Fondaparinux Sodium (Org 31540)

>  <Synonyms> (412)
Natural heparin pentasaccharide Sodium, Fondaparin sodium, SR-90107A

>  <Target> (412)
Factor Xa

>  <Form> (412)
Sodium salt

>  <CAS> (412)
114870-03-0

>  <URL> (412)
http://www.selleckchem.com/products/fondaparinux-sodium.html

$$$$

csChFnd80/06272414342D

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M  END
>  <Mol_ID> (413)
9072

>  <Formula> (413)
C22H20ClN7O

>  <MolWeight> (413)
433.8935

>  <Cat> (413)
S0849

>  <Name> (413)
PF-06446846

>  <Synonyms> (413)
N/A

>  <Target> (413)
PCSK9

>  <Form> (413)
Free base

>  <CAS> (413)
1632250-49-7

>  <URL> (413)
http://www.selleckchem.com/products/pf-06446846.html

$$$$
Phenylthiourea
csChFnd80/06272414342D

 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> (414)
9639

>  <Formula> (414)
C7H8N2S

>  <MolWeight> (414)
152.21682

>  <Cat> (414)
E2908

>  <Name> (414)
1-PHENYL-2-THIOUREA

>  <Synonyms> (414)
N-Phenylthiourea, PTU, Phenylthiocarbamide

>  <Target> (414)
Tyrosinase

>  <Form> (414)
Free base

>  <CAS> (414)
103-85-5

>  <URL> (414)
https://www.selleckchem.com/products/1-phenyl-2-thiourea.html

$$$$
N-[(Phenylmethoxy)carbonyl]-L-leucyl-N-[(1S)-1-formyl-3-methylbutyl]-L-leucin...
csChFnd80/06272414342D

 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
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    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> (415)
9647

>  <Formula> (415)
C26H41N3O5

>  <MolWeight> (415)
475.62084

>  <Cat> (415)
E2899

>  <Name> (415)
MG132 SSS

>  <Synonyms> (415)
Z-Leu-Leu-Leu-al, MG132

>  <Target> (415)
Cysteine Protease

>  <Form> (415)
Free base

>  <CAS> (415)
133407-82-6

>  <URL> (415)
https://www.selleckchem.com/products/mg-132-sss.html

$$$$
CB5175767.MOL
csChFnd80/06272414342D

 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
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   -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
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   -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> (416)
9654

>  <Formula> (416)
C25H29FN4O5

>  <MolWeight> (416)
484.5199632

>  <Cat> (416)
E2886

>  <Name> (416)
LY3000328

>  <Synonyms> (416)
Z-FL-COCHO, Compound 5

>  <Target> (416)
Cysteine Protease

>  <Form> (416)
Free base

>  <CAS> (416)
1373215-15-6

>  <URL> (416)
https://www.selleckchem.com/products/ly3000328.html

$$$$
0Chemicalbook1933514-13-6.MOL
csChFnd80/06272414342D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   -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
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    0.8215   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5107    0.0874    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  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
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 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> (417)
9686

>  <Formula> (417)
C26H26FN5O4

>  <MolWeight> (417)
491.5141432

>  <Cat> (417)
E1342

>  <Name> (417)
Sebetralstat

>  <Synonyms> (417)
KVD900

>  <Target> (417)
Serine protease

>  <Form> (417)
free base

>  <CAS> (417)
1933514-13-6

>  <URL> (417)
https://www.selleckchem.com/products/sebetralstat-kvd900.html

$$$$
(3bS,4aR)-N-[(1S)-1-[3-[4-Chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoro...
csChFnd80/06272414342D

 66 72  0  0  1  0  0  0  0  0999 V2000
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   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
    9.0042   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342   14.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5678   15.4407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   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
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   15.1643    2.6675    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   11.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6226    9.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   11.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    9.7574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2392   11.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    9.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    8.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   10.7429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.7742    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543    6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3943    6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0842    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1643    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.6707    5.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3943    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8317    7.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   12.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7270    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 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  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
 15 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
 16 20  2  0  0  0  0
 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
 35 37  2  0  0  0  0
 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
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 57 59  1  0  0  0  0
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 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> (418)
9726

>  <Formula> (418)
C39H32ClF10N7O5S2

>  <MolWeight> (418)
968.282312

>  <Cat> (418)
S9633

>  <Name> (418)
GS-6207

>  <Synonyms> (418)
Lenacapavir

>  <Target> (418)
HIV Protease

>  <Form> (418)
Free base

>  <CAS> (418)
2189684-44-2

>  <URL> (418)
https://www.selleckchem.com/products/gs-6207.html

$$$$
Saquinavir mesylate
csChFnd80/06272414342D

 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
    6.6684    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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   16.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
  8 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
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 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
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 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> (419)
9748

>  <Formula> (419)
C39H54N6O8S

>  <MolWeight> (419)
766.94646

>  <Cat> (419)
E4466

>  <Name> (419)
Saquinavir Mesylate

>  <Synonyms> (419)
Ro 31-8959/003

>  <Target> (419)
HIV Protease

>  <Form> (419)
Mesylate 

>  <CAS> (419)
149845-06-7

>  <URL> (419)
https://www.selleckchem.com/products/saquinavir-mesylate.html

$$$$
Thiorphan
csChFnd80/06272414342D

 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> (420)
9750

>  <Formula> (420)
C12H15NO3S

>  <MolWeight> (420)
253.3174

>  <Cat> (420)
E4454

>  <Name> (420)
DL-Thiorphan

>  <Synonyms> (420)
DL-3-Mercapto-2-benzylpropanoylglycine

>  <Target> (420)
Neprilysin

>  <Form> (420)
Free base

>  <CAS> (420)
76721-89-6

>  <URL> (420)
https://www.selleckchem.com/products/dl-thiorphan.html

$$$$
NÎ±-Tosyl-L-phenylalanine chloromethyl ketone
csChFnd80/06272414342D

 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> (421)
9769

>  <Formula> (421)
C17H18ClNO3S

>  <MolWeight> (421)
351.84772

>  <Cat> (421)
E4030

>  <Name> (421)
N-p-Tosyl-L-phenylalanine chloromethyl ketone

>  <Synonyms> (421)
Tosyl phenylalanyl chloromethyl ketone, TPCK

>  <Target> (421)
Others

>  <Form> (421)
Free base

>  <CAS> (421)
402-71-1

>  <URL> (421)
https://www.selleckchem.com/products/n-p-tosyl-l-phenylalanine-chloromethyl-ketone.html

$$$$
AÎ²25-35
csChFnd80/06272414342D

 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
   14.6708    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742    9.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3405    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3405   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.0023   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    5.3348    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   34.6765   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3428   13.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    8.4702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348   10.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   13.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0101    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6765    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    2.6675    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   15.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.0012   11.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.3348    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  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
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10  5  1  1  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  1  0  0  0
 33 37  1  0  0  0  0
 33 38  1  1  0  0  0
 35 39  1  0  0  0  0
 35 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  2  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  1  0  0  0
 44 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  1  0  0  0
 49 54  1  0  0  0  0
 50 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  2  0  0  0  0
 52 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 58 62  1  0  0  0  0
 58 63  2  0  0  0  0
 59 64  1  0  0  0  0
 59 65  2  0  0  0  0
 61 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  1  1  0  0  0
 67 69  1  0  0  0  0
 68 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  2  0  0  0  0
 71 73  1  0  0  0  0
M  END
>  <Mol_ID> (422)
9817

>  <Formula> (422)
C45H81N13O14S

>  <MolWeight> (422)
1060.26834

>  <Cat> (422)
E2948

>  <Name> (422)
¦Â-Amyloid (25-35)

>  <Synonyms> (422)
Amyloid beta-peptide (25-35); A¦Â25-35; ¦Â-Amyloid peptide (25-35), ¦Â-µí·ÛÑùµ°°× (25-35)

>  <Target> (422)
Beta Amyloid

>  <Form> (422)
peptide  

>  <CAS> (422)
131602-53-4

>  <URL> (422)
https://www.selleckchem.com/products/beta-amyloid-25-35.html

$$$$
2-(Chloromethyl)-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
csChFnd80/06272414342D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.0011    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8647    3.0800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.0011    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    1.8341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (423)
9833

>  <Formula> (423)
C13H8Cl2N2OS

>  <MolWeight> (423)
311.18642

>  <Cat> (423)
E1812

>  <Name> (423)
N6F11

>  <Target> (423)
Ferroptosis

>  <Form> (423)
Free base

>  <CAS> (423)
851398-76-0

>  <URL> (423)
https://www.selleckchem.com/products/n6f11.html

$$$$
Benzamide, N-hydroxy-4-[[5-(2-thienyl)-1H-tetrazol-1-yl]methyl]-
csChFnd80/06272414342D

 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
    7.8002    5.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    5.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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M  END
>  <Mol_ID> (424)
9900

>  <Formula> (424)
C13H11N5O2S

>  <MolWeight> (424)
301.32374

>  <Cat> (424)
E1469

>  <Name> (424)
ITF3756

>  <Target> (424)
HDAC6?selective inhibitors

>  <Form> (424)
Free base

>  <CAS> (424)
2247608-27-9

>  <URL> (424)
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...
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (425)
9919

>  <Formula> (425)
C39H45N9O5

>  <MolWeight> (425)
719.8319

>  <Cat> (425)
E1381

>  <Name> (425)
NX-2127

>  <Target> (425)
BTK

>  <Form> (425)
free base

>  <CAS> (425)
2416131-46-7

>  <URL> (425)
https://www.selleckchem.com/products/nx-2127.html

$$$$
6-(4-Cyclopropyl-6-methoxy-5-pyrimidinyl)-1-[[4-[1-(1-methylethyl)-4-(trifluo...
csChFnd80/06272414342D

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (426)
9931

>  <Formula> (426)
C27H25F3N8O

>  <MolWeight> (426)
534.5356096

>  <Cat> (426)
E1214

>  <Name> (426)
KSQ-4279

>  <Synonyms> (426)
USP1-IN-1

>  <Target> (426)
DUB

>  <Form> (426)
free base

>  <CAS> (426)
2446480-97-1

>  <URL> (426)
https://www.selleckchem.com/products/ksq-4279.html

$$$$
N-Acetyl-L-tryptophyl-6-diazo-5-oxo-L-norleucine 1-methylethyl ester
csChFnd80/06272414342D

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M  END
>  <Mol_ID> (427)
9952

>  <Formula> (427)
C22H27N5O5

>  <MolWeight> (427)
441.48028

>  <Cat> (427)
E1203

>  <Name> (427)
Sirpiglenastat

>  <Synonyms> (427)
DRP-104

>  <Target> (427)
Glutaminase

>  <Form> (427)
Free base

>  <CAS> (427)
2079939-05-0

>  <URL> (427)
https://www.selleckchem.com/products/sirpiglenastat.html

$$$$
